From ad8ac6cb31dc5ca5c061868b01c155adcdac84b1 Mon Sep 17 00:00:00 2001 From: Alex Selimov Date: Tue, 16 Mar 2021 14:12:22 -0400 Subject: [PATCH] Updates to typesetting codes --- article.md | 30 + csl/acs.csl | 394 ++ csl/acs_real.csl | 18 + csl/custom_beamer_ref.csl | 1352 ++++++ csl/els.csl | 149 + csl/ieee.csl | 400 ++ figure_templates/coords.png | Bin 0 -> 22216 bytes mkdoc | 8 +- pandoc_lua_filters/author-info-blocks.lua | 176 + pandoc_lua_filters/pagebreak.lua | 109 + pandoc_lua_filters/scholarly-metadata.lua | 185 + pres.md | 16 + references.bib | 646 ++- references.xml | 5380 +++++++++++++++++++++ scripts/captionify | 12 +- scripts/colorbar | 13 +- scripts/coords | 87 + scripts/fig_grid | 62 +- scripts/md2beamer | 10 + scripts/md2doc | 10 + scripts/md2docx | 10 + scripts/md2pdf | 10 + templates/press.beamer | 517 ++ 23 files changed, 9546 insertions(+), 48 deletions(-) create mode 100644 article.md create mode 100644 csl/acs.csl create mode 100644 csl/acs_real.csl create mode 100644 csl/custom_beamer_ref.csl create mode 100644 csl/els.csl create mode 100644 csl/ieee.csl create mode 100644 figure_templates/coords.png create mode 100644 pandoc_lua_filters/author-info-blocks.lua create mode 100644 pandoc_lua_filters/pagebreak.lua create mode 100644 pandoc_lua_filters/scholarly-metadata.lua create mode 100644 pres.md create mode 100644 references.xml create mode 100755 scripts/coords create mode 100755 scripts/md2beamer create mode 100644 scripts/md2doc create mode 100755 scripts/md2docx create mode 100755 scripts/md2pdf create mode 100644 templates/press.beamer diff --git a/article.md b/article.md new file mode 100644 index 0000000..53d04f3 --- /dev/null +++ b/article.md @@ -0,0 +1,30 @@ +--- +title: "<++>" +abstract: "" +author: Alex Selimov + + +### +### Bibliography settings +### +link-citations: true + + +### +### Formatting settings +### +documentclass: article +fontsize: 12pt +figPrefix: figure +#geometry: margin=1.0in +geometry: "left=3cm,right=3cm,top=2cm,bottom=2cm" +header-includes: + - \usepackage{mathpazo} + - \usepackage{amsmath} +urlcolor: blue + +--- + + +\newpage +# References diff --git a/csl/acs.csl b/csl/acs.csl new file mode 100644 index 0000000..38fc07e --- /dev/null +++ b/csl/acs.csl @@ -0,0 +1,394 @@ + + diff --git a/csl/acs_real.csl b/csl/acs_real.csl new file mode 100644 index 0000000..16d9c20 --- /dev/null +++ b/csl/acs_real.csl @@ -0,0 +1,18 @@ + + diff --git a/csl/custom_beamer_ref.csl b/csl/custom_beamer_ref.csl new file mode 100644 index 0000000..a7b2d70 --- /dev/null +++ b/csl/custom_beamer_ref.csl @@ -0,0 +1,1352 @@ + + diff --git a/csl/els.csl b/csl/els.csl new file mode 100644 index 0000000..135329d --- /dev/null +++ b/csl/els.csl @@ -0,0 +1,149 @@ + + diff --git a/csl/ieee.csl b/csl/ieee.csl new file mode 100644 index 0000000..0f6a064 --- /dev/null +++ b/csl/ieee.csl @@ -0,0 +1,400 @@ + + diff --git a/figure_templates/coords.png b/figure_templates/coords.png new file mode 100644 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z37*c_=cGM?;cJ1$=%?Mz4t*l3;&qO>rY#?sud|i{`o}Y_p0Fb>eYWOr@v&<6C~?cg z0ep}`YD0s0h^2MkK=dgbVxpYF;DTmnaV&mkm=p|`_G&07rXA3#tT~`(60fGd&P=i2 zhL4NWY&=Fv_zHOG!IL`@5fR7s)K+Coagmek2`?TYQUkLB@t`;SgM;gCTL%YEtB~;c zgx)U?IBP9%uxoxe?$)U@B_$utW|?b-J(H2?8)*~8!EQIUV>E${J*s_v>JACXy4%bK k@PXM&R*FjepZz2pJ;W(6QK4+`|8_z0(kfDgcOLlu5Aev0q5uE@ literal 0 HcmV?d00001 diff --git a/mkdoc b/mkdoc index bbe1f5f..e1f6c15 100755 --- a/mkdoc +++ b/mkdoc @@ -22,9 +22,13 @@ fi case $2 in "article") - cp ~/typsetting/article.tex ~/typesetting/GTLogo.pdf . ;; + cp ~/typesetting/article.md . ;; +"pres") + cp ~/typesetting/pres.md . ;; +"larticle") + cp ~/typesetting/article.tex ~/typesetting/GTLogo.pdf . ;; "presentation") - cp ~/typsetting/presentation.tex ~/typesetting/GTLogo.pdf . ;; + cp ~/typesetting/presentation.tex ~/typesetting/GTLogo.pdf . ;; "notes") cp ~/typesetting/notes.md . ;; *) diff --git a/pandoc_lua_filters/author-info-blocks.lua b/pandoc_lua_filters/author-info-blocks.lua new file mode 100644 index 0000000..39cba08 --- /dev/null +++ b/pandoc_lua_filters/author-info-blocks.lua @@ -0,0 +1,176 @@ +--[[ +affiliation-blocks – generate title components + +Copyright © 2017–2020 Albert Krewinkel + +Permission to use, copy, modify, and/or distribute this software for any purpose +with or without fee is hereby granted, provided that the above copyright notice +and this permission notice appear in all copies. + +THE SOFTWARE IS PROVIDED "AS IS" AND THE AUTHOR DISCLAIMS ALL WARRANTIES WITH +REGARD TO THIS SOFTWARE INCLUDING ALL IMPLIED WARRANTIES OF MERCHANTABILITY AND +FITNESS. IN NO EVENT SHALL THE AUTHOR BE LIABLE FOR ANY SPECIAL, DIRECT, +INDIRECT, OR CONSEQUENTIAL DAMAGES OR ANY DAMAGES WHATSOEVER RESULTING FROM LOSS +OF USE, DATA OR PROFITS, WHETHER IN AN ACTION OF CONTRACT, NEGLIGENCE OR OTHER +TORTIOUS ACTION, ARISING OUT OF OR IN CONNECTION WITH THE USE OR PERFORMANCE OF +THIS SOFTWARE. +]] +local List = require 'pandoc.List' +local utils = require 'pandoc.utils' +local stringify = utils.stringify + +local default_marks +local default_marks = { + corresponding_author = FORMAT == 'latex' + and {pandoc.RawInline('latex', '*')} + or {pandoc.Str '✉'}, + equal_contributor = FORMAT == 'latex' + and {pandoc.RawInline('latex', '$\\dagger{}$')} + or {pandoc.Str '*'}, +} + +local function intercalate(lists, elem) + local result = List:new{} + for i = 1, (#lists - 1) do + result:extend(lists[i]) + result:extend(elem) + end + if #lists > 0 then + result:extend(lists[#lists]) + end + return result +end + +--- Check whether the given author is a corresponding author +local function is_corresponding_author(author) + return author.correspondence and author.email +end + +--- Create inlines for a single author (includes all author notes) +local function author_inline_generator (get_mark) + return function (author) + local author_marks = List:new{} + if author.equal_contributor then + author_marks[#author_marks + 1] = get_mark 'equal_contributor' + end + local idx_str + for _, idx in ipairs(author.institute) do + if type(idx) ~= 'table' then + idx_str = tostring(idx) + else + idx_str = stringify(idx) + end + author_marks[#author_marks + 1] = {pandoc.Str(idx_str)} + end + if is_corresponding_author(author) then + author_marks[#author_marks + 1] = get_mark 'corresponding_author' + end + local res = List.clone(author.name) + res[#res + 1] = pandoc.Superscript(intercalate(author_marks, {pandoc.Str ','})) + return res + end +end + +local function is_equal_contributor (author) + return author.equal_contributor +end + +--- Create equal contributors note. +local function create_equal_contributors_block(authors, mark) + local has_equal_contribs = List:new(authors):find_if(is_equal_contributor) + if not has_equal_contribs then + return nil + end + local contributors = { + pandoc.Superscript(mark'equal_contributor'), + pandoc.Space(), + pandoc.Str 'These authors contributed equally to this work.' + } + return List:new{pandoc.Para(contributors)} +end + +--- Generate a block list all affiliations, marked with arabic numbers. +local function create_affiliations_blocks(affiliations) + local affil_lines = List:new(affiliations):map( + function (affil, i) + local num_inlines = List:new{ + pandoc.Superscript{pandoc.Str(tostring(i))}, + pandoc.Space() + } + return num_inlines .. affil.name + end + ) + return {pandoc.Para(intercalate(affil_lines, {pandoc.LineBreak()}))} +end + +--- Generate a block element containing the correspondence information +local function create_correspondence_blocks(authors, mark) + local corresponding_authors = List:new{} + for _, author in ipairs(authors) do + if is_corresponding_author(author) then + local mailto = 'mailto:' .. pandoc.utils.stringify(author.email) + local author_with_mail = List:new( + author.name .. List:new{pandoc.Space(), pandoc.Str '<'} .. + author.email .. List:new{pandoc.Str '>'} + ) + local link = pandoc.Link(author_with_mail, mailto) + table.insert(corresponding_authors, {link}) + end + end + if #corresponding_authors == 0 then + return nil + end + local correspondence = List:new{ + pandoc.Superscript(mark'corresponding_author'), + pandoc.Space(), + pandoc.Str'Correspondence:', + pandoc.Space() + } + local sep = List:new{pandoc.Str',', pandoc.Space()} + return { + pandoc.Para(correspondence .. intercalate(corresponding_authors, sep)) + } +end + +--- Generate a list of inlines containing all authors. +local function create_authors_inlines(authors, mark) + local inlines_generator = author_inline_generator(mark) + local inlines = List:new(authors):map(inlines_generator) + local and_str = List:new{pandoc.Space(), pandoc.Str'and', pandoc.Space()} + + local last_author = inlines[#inlines] + inlines[#inlines] = nil + local result = intercalate(inlines, {pandoc.Str ',', pandoc.Space()}) + if #authors > 1 then + result:extend(List:new{pandoc.Str ","} .. and_str) + end + result:extend(last_author) + return result +end + +return { + { + Pandoc = function (doc) + local meta = doc.meta + local body = List:new{} + + local mark = function (mark_name) return default_marks[mark_name] end + + body:extend(create_equal_contributors_block(doc.meta.author, mark) or {}) + body:extend(create_affiliations_blocks(doc.meta.institute) or {}) + body:extend(create_correspondence_blocks(doc.meta.author, mark) or {}) + body:extend(doc.blocks) + + -- Overwrite authors with formatted values. We use a single, formatted + -- string for most formats. LaTeX output, however, looks nicer if we + -- provide a authors as a list. + meta.author = FORMAT:match 'latex' + and pandoc.MetaList(doc.meta.author):map(author_inline_generator(mark)) + or pandoc.MetaInlines(create_authors_inlines(doc.meta.author, mark)) + -- Institute info is now baked into the affiliations block. + meta.institute = nil + + return pandoc.Pandoc(body, meta) + end + } +} diff --git a/pandoc_lua_filters/pagebreak.lua b/pandoc_lua_filters/pagebreak.lua new file mode 100644 index 0000000..2699b91 --- /dev/null +++ b/pandoc_lua_filters/pagebreak.lua @@ -0,0 +1,109 @@ +--[[ +pagebreak – convert raw LaTeX page breaks to other formats + +Copyright © 2017-2020 Benct Philip Jonsson, Albert Krewinkel + +Permission to use, copy, modify, and/or distribute this software for any +purpose with or without fee is hereby granted, provided that the above +copyright notice and this permission notice appear in all copies. + +THE SOFTWARE IS PROVIDED "AS IS" AND THE AUTHOR DISCLAIMS ALL WARRANTIES +WITH REGARD TO THIS SOFTWARE INCLUDING ALL IMPLIED WARRANTIES OF +MERCHANTABILITY AND FITNESS. IN NO EVENT SHALL THE AUTHOR BE LIABLE FOR +ANY SPECIAL, DIRECT, INDIRECT, OR CONSEQUENTIAL DAMAGES OR ANY DAMAGES +WHATSOEVER RESULTING FROM LOSS OF USE, DATA OR PROFITS, WHETHER IN AN +ACTION OF CONTRACT, NEGLIGENCE OR OTHER TORTIOUS ACTION, ARISING OUT OF +OR IN CONNECTION WITH THE USE OR PERFORMANCE OF THIS SOFTWARE. +]] +local stringify_orig = (require 'pandoc.utils').stringify + +local function stringify(x) + return type(x) == 'string' and x or stringify_orig(x) +end + +--- configs – these are populated in the Meta filter. +local pagebreak = { + asciidoc = '<<<\n\n', + context = '\\page', + epub = '

', + html = '
', + latex = '\\newpage{}', + ms = '.bp', + ooxml = '', + odt = '' +} + +local function pagebreaks_from_config (meta) + local html_class = + (meta.newpage_html_class and stringify(meta.newpage_html_class)) + or os.getenv 'PANDOC_NEWPAGE_HTML_CLASS' + if html_class and html_class ~= '' then + pagebreak.html = string.format('
', html_class) + end + + local odt_style = + (meta.newpage_odt_style and stringify(meta.newpage_odt_style)) + or os.getenv 'PANDOC_NEWPAGE_ODT_STYLE' + if odt_style and odt_style ~= '' then + pagebreak.odt = string.format('', odt_style) + end +end + +--- Return a block element causing a page break in the given format. +local function newpage(format) + if format:match 'asciidoc' then + return pandoc.RawBlock('asciidoc', pagebreak.asciidoc) + elseif format == 'context' then + return pandoc.RawBlock('context', pagebreak.context) + elseif format == 'docx' then + return pandoc.RawBlock('openxml', pagebreak.ooxml) + elseif format:match 'epub' then + return pandoc.RawBlock('html', pagebreak.epub) + elseif format:match 'html.*' then + return pandoc.RawBlock('html', pagebreak.html) + elseif format:match 'latex' then + return pandoc.RawBlock('tex', pagebreak.latex) + elseif format:match 'ms' then + return pandoc.RawBlock('ms', pagebreak.ms) + elseif format:match 'odt' then + return pandoc.RawBlock('opendocument', pagebreak.odt) + else + -- fall back to insert a form feed character + return pandoc.Para{pandoc.Str '\f'} + end +end + +local function is_newpage_command(command) + return command:match '^\\newpage%{?%}?$' + or command:match '^\\pagebreak%{?%}?$' +end + +-- Filter function called on each RawBlock element. +function RawBlock (el) + -- Don't do anything if the output is TeX + if FORMAT:match 'tex$' then + return nil + end + -- check that the block is TeX or LaTeX and contains only + -- \newpage or \pagebreak. + if el.format:match 'tex' and is_newpage_command(el.text) then + -- use format-specific pagebreak marker. FORMAT is set by pandoc to + -- the targeted output format. + return newpage(FORMAT) + end + -- otherwise, leave the block unchanged + return nil +end + +-- Turning paragraphs which contain nothing but a form feed +-- characters into line breaks. +function Para (el) + if #el.content == 1 and el.content[1].text == '\f' then + return newpage(FORMAT) + end +end + +return { + {Meta = pagebreaks_from_config}, + {RawBlock = RawBlock, Para = Para} +} diff --git a/pandoc_lua_filters/scholarly-metadata.lua b/pandoc_lua_filters/scholarly-metadata.lua new file mode 100644 index 0000000..18cfb2d --- /dev/null +++ b/pandoc_lua_filters/scholarly-metadata.lua @@ -0,0 +1,185 @@ +--[[ +ScholarlyMeta – normalize author/affiliation meta variables + +Copyright (c) 2017-2020 Albert Krewinkel, Robert Winkler + +Permission to use, copy, modify, and/or distribute this software for any purpose +with or without fee is hereby granted, provided that the above copyright notice +and this permission notice appear in all copies. + +THE SOFTWARE IS PROVIDED "AS IS" AND THE AUTHOR DISCLAIMS ALL WARRANTIES WITH +REGARD TO THIS SOFTWARE INCLUDING ALL IMPLIED WARRANTIES OF MERCHANTABILITY AND +FITNESS. IN NO EVENT SHALL THE AUTHOR BE LIABLE FOR ANY SPECIAL, DIRECT, +INDIRECT, OR CONSEQUENTIAL DAMAGES OR ANY DAMAGES WHATSOEVER RESULTING FROM LOSS +OF USE, DATA OR PROFITS, WHETHER IN AN ACTION OF CONTRACT, NEGLIGENCE OR OTHER +TORTIOUS ACTION, ARISING OUT OF OR IN CONNECTION WITH THE USE OR PERFORMANCE OF +THIS SOFTWARE. +]] +local List = require 'pandoc.List' + +-- Split a string at commas. +local function comma_separated_values(str) + local acc = List:new{} + for substr in str:gmatch('([^,]*)') do + acc[#acc + 1] = substr:gsub('^%s*', ''):gsub('%s*$', '') -- trim + end + return acc +end + +--- Ensure the return value is a list. +local function ensure_list (val) + if type(val) ~= 'table' then + -- create singleton list (or empty list if val == nil). + return List:new{val} + elseif val.t == 'MetaInlines' then + -- check if this is really a comma-separated list + local csv = comma_separated_values(pandoc.utils.stringify(val)) + if #csv >= 2 then + return csv + end + return List:new{val} + elseif val.t == 'MetaList' then + return List:new(val) + else + -- MetaBlocks or MetaMap, use as a singleton + return List:new{val} + end +end + +--- Returns a function which checks whether an object has the given ID. +local function has_id (id) + return function(x) return x.id == id end +end + +--- Copy all key-value pairs of the first table into the second iff there is no +-- such key yet in the second table. +-- @returns the second argument +function add_missing_entries(a, b) + for k, v in pairs(a) do + b[k] = b[k] or v + end + return b +end + +--- Create an object with a name. The name is either taken directly from the +-- `name` field, or from the *only* field name (i.e., key) if the object is a +-- dictionary with just one entry. If neither exists, the name is left unset +-- (`nil`). +function to_named_object (obj) + local named = {} + if type(obj) ~= 'table' then + -- if the object isn't a table, just use its value as a name. + named.name = pandoc.MetaInlines{pandoc.Str(tostring(obj))} + named.id = tostring(obj) + elseif obj.t == 'MetaInlines' then + -- Treat inlines as the name + named.name = obj + named.id = pandoc.utils.stringify(obj) + elseif obj.name ~= nil then + -- object has name attribute → just create a copy of the object + add_missing_entries(obj, named) + named.id = pandoc.utils.stringify(named.id or named.name) + elseif next(obj) and next(obj, next(obj)) == nil then + -- the entry's key is taken as the name, the value contains the + -- attributes. + key, attribs = next(obj) + if type(attribs) == "string" or attribs.t == 'MetaInlines' then + named.name = attribs + else + add_missing_entries(attribs, named) + named.name = named.name or pandoc.MetaInlines{pandoc.Str(tostring(key))} + end + named.id = named.id and pandoc.utils.stringify(named.id) or key + else + -- this is not a named object adhering to the usual conventions. + error('not a named object: ' .. tostring(obj)) + end + return named +end + +--- Resolve institute placeholders to full named objects +local function resolve_institutes (institute, known_institutes) + local unresolved_institutes + if institute == nil then + unresolved_institutes = {} + elseif type(institute) == "string" or type(institute) == "number" then + unresolved_institutes = {institute} + else + unresolved_institutes = institute + end + + local result = List:new{} + for i, inst in ipairs(unresolved_institutes) do + result[i] = + known_institutes[tonumber(inst)] or + known_institutes:find_if(has_id(pandoc.utils.stringify(inst))) or + to_named_object(inst) + end + return result +end + +--- Insert a named object into a list; if an object of the same name exists +-- already, add all properties only present in the new object to the existing +-- item. +function merge_on_id (list, namedObj) + local elem, idx = list:find_if(has_id(namedObj.id)) + local res = elem and add_missing_entries(namedObj, elem) or namedObj + local obj_idx = idx or (#list + 1) + -- return res, obj_idx + list[obj_idx] = res + return res, #list +end + +--- Flatten a list of lists. +local function flatten (lists) + local result = List:new{} + for _, lst in ipairs(lists) do + result:extend(lst) + end + return result +end + +--- Canonicalize authors and institutes +local function canonicalize(raw_author, raw_institute) + local institutes = ensure_list(raw_institute):map(to_named_object) + local authors = ensure_list(raw_author):map(to_named_object) + + for _, author in ipairs(authors) do + author.institute = resolve_institutes( + ensure_list(author.institute), + institutes + ) + end + + -- Merge institutes defined in author objects with those defined in the + -- top-level list. + local author_insts = flatten(authors:map(function(x) return x.institute end)) + for _, inst in ipairs(author_insts) do + merge_on_id(institutes, inst) + end + + -- Add list indices to institutes for numbering and reference purposes + for idx, inst in ipairs(institutes) do + inst.index = pandoc.MetaInlines{pandoc.Str(tostring(idx))} + end + + -- replace institutes with their indices + local to_index = function (inst) + return tostring(select(2, institutes:find_if(has_id(inst.id)))) + end + for _, author in ipairs(authors) do + author.institute = pandoc.MetaList(author.institute:map(to_index)) + end + + return authors, institutes +end + + +return { + { + Meta = function(meta) + meta.author, meta.institute = canonicalize(meta.author, meta.institute) + return meta + end + } +} diff --git a/pres.md b/pres.md new file mode 100644 index 0000000..ed38bc3 --- /dev/null +++ b/pres.md @@ -0,0 +1,16 @@ +--- +title: "<++>" +abstract: "" +author: Alex Selimov + + +### +### Bibliography settings +### +bibliography: + - /home/aselimov/typesetting/references.bib +csl: /home/aselimov/typesetting/ieee.csl +link-citations: true + +--- + diff --git a/references.bib b/references.bib index 4761f77..fa4e081 100644 --- a/references.bib +++ b/references.bib @@ -68,7 +68,7 @@ @article{Anciaux_2018, author = {Anciaux, G. and Junge, T. and Hodapp, M. and Cho, J. and Molinari, J. -F. and Curtin, W. A.}, - title = {The Coupled Atomistic/Discrete-Dislocation method in 3d part I: Concept and algorithms}, + title = {The Coupled Atomistic/Discrete-Dislocation method in 3d part {I}: Concept and algorithms}, journal = {Journal of the Mechanics and Physics of Solids}, publisher = {Elsevier BV}, year = {2018}, @@ -309,6 +309,116 @@ keyword = {Nanoindentation, Nanoscale, Transmission electron microscopy (TEM)} } +\relax +\bibstyle{IEEEtran} +\citation{*} +\bibdata{Xiang_2018} +This is BibTeX, Version 0.99d (TeX Live 2020/Arch Linux) +Capacity: max_strings=100000, hash_size=100000, hash_prime=85009 +The top-level auxiliary file: bib2html19b8ac.aux +I couldn't open style file IEEEtran.bst +---line 2 of file bib2html19b8ac.aux + : \bibstyle{IEEEtran + : } +I'm skipping whatever remains of this command +I found no style file---while reading file bib2html19b8ac.aux +You've used 0 entries, + 0 wiz_defined-function locations, + 85 strings with 520 characters, +and the built_in function-call counts, 0 in all, are: += -- 0 +> -- 0 +< -- 0 ++ -- 0 +- -- 0 +* -- 0 +:= -- 0 +add.period$ -- 0 +call.type$ -- 0 +change.case$ -- 0 +chr.to.int$ -- 0 +cite$ -- 0 +duplicate$ -- 0 +empty$ -- 0 +format.name$ -- 0 +if$ -- 0 +int.to.chr$ -- 0 +int.to.str$ -- 0 +missing$ -- 0 +newline$ -- 0 +num.names$ -- 0 +pop$ -- 0 +preamble$ -- 0 +purify$ -- 0 +quote$ -- 0 +skip$ -- 0 +stack$ -- 0 +substring$ -- 0 +swap$ -- 0 +text.length$ -- 0 +text.prefix$ -- 0 +top$ -- 0 +type$ -- 0 +warning$ -- 0 +while$ -- 0 +width$ -- 0 +write$ -- 0 +(There were 2 error messages) +\relax +\bibstyle{IEEEtran} +\citation{*} +\bibdata{Xiang_2018} +This is BibTeX, Version 0.99d (TeX Live 2020/Arch Linux) +Capacity: max_strings=100000, hash_size=100000, hash_prime=85009 +The top-level auxiliary file: bib2html54056f.aux +I couldn't open style file IEEEtran.bst +---line 2 of file bib2html54056f.aux + : \bibstyle{IEEEtran + : } +I'm skipping whatever remains of this command +I found no style file---while reading file bib2html54056f.aux +You've used 0 entries, + 0 wiz_defined-function locations, + 85 strings with 520 characters, +and the built_in function-call counts, 0 in all, are: += -- 0 +> -- 0 +< -- 0 ++ -- 0 +- -- 0 +* -- 0 +:= -- 0 +add.period$ -- 0 +call.type$ -- 0 +change.case$ -- 0 +chr.to.int$ -- 0 +cite$ -- 0 +duplicate$ -- 0 +empty$ -- 0 +format.name$ -- 0 +if$ -- 0 +int.to.chr$ -- 0 +int.to.str$ -- 0 +missing$ -- 0 +newline$ -- 0 +num.names$ -- 0 +pop$ -- 0 +preamble$ -- 0 +purify$ -- 0 +quote$ -- 0 +skip$ -- 0 +stack$ -- 0 +substring$ -- 0 +swap$ -- 0 +text.length$ -- 0 +text.prefix$ -- 0 +top$ -- 0 +type$ -- 0 +warning$ -- 0 +while$ -- 0 +width$ -- 0 +write$ -- 0 +(There were 2 error messages) @article{Bitzek_2004, author = {Bitzek, Erik and Gumbsch, Peter}, title = {Atomistic study of drag, surface and inertial effects on edge dislocations in face-centered cubic metals}, @@ -496,6 +606,46 @@ doi = {10.1016/j.actamat.2012.01.029} } +@article{Chavoshi_2019, + author = {Chavoshi, Saeed Zare and Xu, Shuozhi}, + title = {Nanoindentation/scratching at finite temperatures: Insights from atomistic-based modeling}, + journal = {Progress in Materials Science}, + publisher = {Elsevier BV}, + year = {2019}, + month = {feb}, + volume = {100}, + pages = {1--20}, + url = {https://doi.org/10.1016%2Fj.pmatsci.2018.09.002}, + doi = {10.1016/j.pmatsci.2018.09.002} +} + +@article{Chen_2004, + author = {Chen, Youping and Lee, James D. and Eskandarian, Azim}, + title = {Atomistic viewpoint of the applicability of microcontinuum theories}, + journal = {International Journal of Solids and Structures}, + publisher = {Elsevier BV}, + year = {2004}, + month = {apr}, + number = {8}, + volume = {41}, + pages = {2085--2097}, + url = {https://doi.org/10.1016%2Fj.ijsolstr.2003.11.030}, + doi = {10.1016/j.ijsolstr.2003.11.030} +} + +@article{Chen_2018a, + author = {Chen, Hao and Xu, Shuozhi and Li, Weixuan and Ji, Rigelesaiyin and Phan, Thanh and Xiong, Liming}, + title = {A spatial decomposition parallel algorithm for a concurrent atomistic-continuum simulator and its preliminary applications}, + journal = {Computational Materials Science}, + publisher = {Elsevier BV}, + year = {2018}, + month = {mar}, + volume = {144}, + pages = {1--10}, + url = {https://doi.org/10.1016%2Fj.commatsci.2017.11.051}, + doi = {10.1016/j.commatsci.2017.11.051} +} + @article{Chen_2018, author = {Chen, X. Y. and Kong, X. F. and Misra, A. and Legut, D. and Yao, B. N. and Germann, T. C. and Zhang, R. F.}, title = {Effect of dynamic evolution of misfit dislocation pattern on dislocation nucleation and shear sliding at semi-coherent bimetal interfaces}, @@ -624,7 +774,7 @@ @article{Couret_1993, author = {Couret, A. and Crestou, J. and Farenc, S. and Molenat, G. and Clement, N. and Coujou, A. and Caillard, D.}, - title = {In situ deformation in T.E.M.: recent developments}, + title = {In situ deformation in {T}.{E}.{M}.: recent developments}, journal = {Microscopy Microanalysis Microstructures}, publisher = {EDP Sciences}, year = {1993}, @@ -767,6 +917,19 @@ keyword = {Grain boundaries, Crystal plasticity, Finite element, HCP materials, Heterogeneities} } +@unpublished{dikken:hal-01572509, + author = {Dikken, R and Khajeh Salehani, Mohsen}, + title = {Edge dislocation impingement on interfaces between dissimilar metals}, + year = {2017}, + month = {August}, + url = {https://hal.archives-ouvertes.fr/hal-01572509}, + note = {working paper or preprint}, + hal_id = {hal-01572509}, + hal_version = {v1}, + keyword = {defects, interfaces, molecular dynamics, dislocation impingement, aluminum, nickel}, + pdf = {https://hal.archives-ouvertes.fr/hal-01572509/file/impingAlNi.pdf} +} + @article{ding_modeling_2015, author = {Ding, Zhigang and Li, Shuang and Liu, Wei and Zhao, Yonghao}, title = {Modeling of {Stacking} {Fault} {Energy} in {Hexagonal}-{Close}-{Packed} {Metals}}, @@ -781,6 +944,32 @@ keyword = {Stacking fault energy, hcp, SFE} } +@article{Dobson_2016, + author = {Dobson, Matthew and Fox, Ian and Saracino, Alexandra}, + title = {Cell list algorithms for nonequilibrium molecular dynamics}, + journal = {Journal of Computational Physics}, + publisher = {Elsevier BV}, + year = {2016}, + month = {jun}, + volume = {315}, + pages = {211--220}, + url = {https://doi.org/10.1016%2Fj.jcp.2016.03.056}, + doi = {10.1016/j.jcp.2016.03.056} +} + +@article{Dodaran_2019, + author = {Dodaran, M. and Wang, J. and Chen, Y. and Meng, W. J. and Shao, S.}, + title = {Energetic, structural and mechanical properties of terraced interfaces}, + journal = {Acta Materialia}, + publisher = {Elsevier BV}, + year = {2019}, + month = {jun}, + volume = {171}, + pages = {92--107}, + url = {https://doi.org/10.1016%2Fj.actamat.2019.04.016}, + doi = {10.1016/j.actamat.2019.04.016} +} + @article{Dupraz_2019, author = {Dupraz, Maxime and Rao, Satish I. and Swygenhoven, Helena Van}, title = {Large scale 3-dimensional atomistic simulations of screw dislocations interacting with coherent twin boundaries in Al, Cu and Ni under uniaxial and multiaxial loading conditions}, @@ -821,6 +1010,15 @@ doi = {10.1016/j.commatsci.2017.07.043} } +@book{eringen1999microcontinuum, + author = {Eringen, A}, + title = {Microcontinuum Field Theories : I. Foundations and Solids}, + publisher = {Springer New York}, + year = {1999}, + address = {New York, NY}, + isbn = {9781461205555} +} + @article{eslami_study_2013, author = {Eslami, A H and Zebarjad, S Mojtaba and Moshksar, M M}, title = {Study on mechanical and magnetic properties of {Cu}/{Ni} multilayer composite fabricated by accumulative roll bonding process}, @@ -1086,6 +1284,20 @@ keyword = {Dislocation, Dislocations, Interfaces, Extended finite element method, Nonlinear, Peach-Koehler force, XFEM} } +@article{Greenman_1967, + author = {Greenman, W. Frank and Vreeland, Thad and Wood, David S.}, + title = {Dislocation Mobility in Copper}, + journal = {Journal of Applied Physics}, + publisher = {AIP Publishing}, + year = {1967}, + month = {aug}, + number = {9}, + volume = {38}, + pages = {3595--3603}, + url = {https://doi.org/10.1063%2F1.1710178}, + doi = {10.1063/1.1710178} +} + @article{grujicic_molecular_1996, author = {Grujicic, M. and Dang, P.}, title = {A molecular dynamics study of transformation toughening in the gamma {TiAl}/beta {Ti}-{V} system}, @@ -1158,6 +1370,33 @@ keyword = {Dislocations, Grain Boundary} } +@article{Hatano_2006, + author = {Hatano, Takahiro}, + title = {Dynamics of a dislocation bypassing an impenetrable precipitate: The Hirsch mechanism revisited}, + journal = {Physical Review B}, + publisher = {American Physical Society (APS)}, + year = {2006}, + month = {jul}, + number = {2}, + volume = {74}, + url = {https://doi.org/10.1103%2Fphysrevb.74.020102}, + doi = {10.1103/physrevb.74.020102} +} + +@article{Henkelman_2000, + author = {Henkelman, Graeme and Uberuaga, Blas P. and Jónsson, Hannes}, + title = {A climbing image nudged elastic band method for finding saddle points and minimum energy paths}, + journal = {The Journal of Chemical Physics}, + publisher = {AIP Publishing}, + year = {2000}, + month = {dec}, + number = {22}, + volume = {113}, + pages = {9901--9904}, + url = {https://doi.org/10.1063%2F1.1329672}, + doi = {10.1063/1.1329672} +} + @article{Himanen_2020, author = {Himanen, Lauri and Jäger, Marc O. J. and Morooka, Eiaki V. and Canova, Filippo Federici and Ranawat, Yashasvi S. and Gao, David Z. and Rinke, Patrick and Foster, Adam S.}, title = {DScribe: Library of descriptors for machine learning in materials science}, @@ -1260,6 +1499,19 @@ issn = {1050-2947} } +@article{Huang_2017, + author = {Huang, Shan and Chen, Dengke and Song, Jun and McDowell, David L. and Zhu, Ting}, + title = {Hydrogen embrittlement of grain boundaries in nickel: an atomistic study}, + journal = {npj Computational Materials}, + publisher = {Springer Science and Business Media LLC}, + year = {2017}, + month = {jul}, + number = {1}, + volume = {3}, + url = {https://doi.org/10.1038%2Fs41524-017-0031-1}, + doi = {10.1038/s41524-017-0031-1} +} + @article{huang_elastic_1970, author = {Huang, Wen and Mura, T.}, title = {Elastic fields and energies of a circular edge disclination and a straight screw disclination}, @@ -1318,6 +1570,20 @@ issn = {1359-6454} } +@article{Jian_2020, + author = {Jian, Wu-Rong and Zhang, Min and Xu, Shuozhi and Beyerlein, Irene J.}, + title = {Atomistic simulations of dynamics of an edge dislocation and its interaction with a void in copper: a comparative study}, + journal = {Modelling and Simulation in Materials Science and Engineering}, + publisher = {IOP Publishing}, + year = {2020}, + month = {apr}, + number = {4}, + volume = {28}, + pages = {045004}, + url = {https://doi.org/10.1088%2F1361-651x%2Fab8358}, + doi = {10.1088/1361-651x/ab8358} +} + @article{Kacher_2019, author = {Kacher, Josh and Zhu, Ting and Pierron, Olivier and Spearot, Douglas E.}, title = {Integrating in situ TEM experiments and atomistic simulations for defect mechanics}, @@ -1430,6 +1696,19 @@ doi = {10.1080/01418610208240448} } +@article{Kuhr_2016, + author = {Kuhr, Bryan and Farkas, Diana and Robertson, Ian M.}, + title = {Atomistic studies of hydrogen effects on grain boundary structure and deformation response in FCC Ni}, + journal = {Computational Materials Science}, + publisher = {Elsevier BV}, + year = {2016}, + month = {sep}, + volume = {122}, + pages = {92--101}, + url = {https://doi.org/10.1016%2Fj.commatsci.2016.05.014}, + doi = {10.1016/j.commatsci.2016.05.014} +} + @article{kumar_m_d_german_c_f_shih_engineering_1981, author = {Kumar M D German C F Shih, Authors V}, title = {An {Engineering} {Approach} for {Elastic}-{Plastic} {Fracture} {Analysis}}, @@ -1465,6 +1744,20 @@ doi = {10.1016/j.scriptamat.2010.04.005} } +@article{Li_2019, + author = {Li, Yang and Fan, Zhaochuan and Li, Weixuan and McDowell, David L. and Chen, Youping}, + title = {A multiscale study of misfit dislocations in PbTe/PbSe(001) heteroepitaxy}, + journal = {Journal of Materials Research}, + publisher = {Cambridge University Press (CUP)}, + year = {2019}, + month = {apr}, + number = {13}, + volume = {34}, + pages = {2306--2314}, + url = {https://doi.org/10.1557%2Fjmr.2019.69}, + doi = {10.1557/jmr.2019.69} +} + @article{li_direct_2012, author = {Li, Nan and Wang, Jian and Misra, Amit and Huang, Jian Yu}, title = {Direct {Observations} of {Confined} {Layer} {Slip} in {Cu}/{Nb} {Multilayers}}, @@ -1529,6 +1822,19 @@ keyword = {Dislocation, Molecular dynamics, Fracture, Crack, Interface} } +@article{Liu_2017, + author = {Liu, Xuying and Hao, Rui and Mao, Shimin and Dillon, Shen J.}, + title = {Shear strengths of FCC-FCC cube-on-cube interfaces}, + journal = {Scripta Materialia}, + publisher = {Elsevier BV}, + year = {2017}, + month = {mar}, + volume = {130}, + pages = {178--181}, + url = {https://doi.org/10.1016%2Fj.scriptamat.2016.11.038}, + doi = {10.1016/j.scriptamat.2016.11.038} +} + @article{Liu_2018, author = {Liu, Z. and Monclús, M. A. and Yang, L. W. and Castillo-Rodríguez, M. and Molina-Aldareguía, J. M. and LLorca, J.}, title = {Tensile deformation and fracture mechanisms of Cu/Nb nanolaminates studied by in situ TEM mechanical tests}, @@ -1717,7 +2023,7 @@ } @incollection{MISRA2006146, - author = {MISRA, A.}, + author = {Misra, A.}, title = {7 - Mechanical behavior of metallic nanolaminates}, publisher = {Woodhead Publishing}, year = {2006}, @@ -1769,6 +2075,20 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer file = {/home/aselimov/docs/My Library/files/862/Narita, Higashida, Torii - 1989 - Crack-tip Shielding by Dislocation and Fracture Toughness in NaCl Crystals(2).pdf} } +@article{Ney_1977, + author = {Ney, H. and Labusch, R. and Haasen, P.}, + title = {Measurement of dislocation velocities in Cu-Al single crystals—II}, + journal = {Acta Metallurgica}, + publisher = {Elsevier BV}, + year = {1977}, + month = {nov}, + number = {11}, + volume = {25}, + pages = {1257--1269}, + url = {https://doi.org/10.1016%2F0001-6160%2877%2990102-x}, + doi = {10.1016/0001-6160(77)90102-x} +} + @article{N_hring_2018, author = {Nöhring, Wolfram Georg and Curtin, W. A.}, title = {Cross-slip of long dislocations in FCC solid solutions}, @@ -2097,6 +2417,20 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer keyword = {molecular dynamics, hardness, nanoindentation} } +@article{Ryu_2011, + author = {Ryu, Seunghwa and Kang, Keonwook and Cai, Wei}, + title = {Predicting the dislocation nucleation rate as a function of temperature and stress}, + journal = {Journal of Materials Research}, + publisher = {Springer Science and Business Media LLC}, + year = {2011}, + month = {sep}, + number = {18}, + volume = {26}, + pages = {2335--2354}, + url = {https://doi.org/10.1557%2Fjmr.2011.275}, + doi = {10.1557/jmr.2011.275} +} + @article{sadananda_role_2001, author = {Sadananda, K. and Ramaswamy, Dorai Nirmal V.}, title = {Role of crack tip plasticity in fatigue crack growth}, @@ -2139,6 +2473,19 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer doi = {10.1016/j.actamat.2010.09.032} } +@article{Sangid_2012, + author = {Sangid, Michael D. and Ezaz, Tawhid and Sehitoglu, Huseyin}, + title = {Energetics of residual dislocations associated with slip–twin and slip–GBs interactions}, + journal = {Materials Science and Engineering: A}, + publisher = {Elsevier BV}, + year = {2012}, + month = {apr}, + volume = {542}, + pages = {21--30}, + url = {https://doi.org/10.1016%2Fj.msea.2012.02.023}, + doi = {10.1016/j.msea.2012.02.023} +} + @article{schiotz_maximum_2003, author = {Schiotz, Jakob and Jacobsen, Karsten}, title = {A {Maximum} in the {Strength} of {Nanocrystalline} {Copper}}, @@ -2239,14 +2586,14 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer @article{Shao_2015, author = {Shao, Shuai and Wang, Jian and Beyerlein, Irene J. and Misra, Amit}, - title = {Glide dislocation nucleation from dislocation nodes at semi-coherent $łbrace$1 1 1$$ Cu–Ni interfaces}, + title = {Glide dislocation nucleation from dislocation nodes at semi-coherent \{1 1 1\} {Cu}–{Ni} interfaces}, journal = {Acta Materialia}, publisher = {Elsevier BV}, year = {2015}, month = {oct}, volume = {98}, pages = {206--220}, - url = {https://doi.org/10.1016%2Fj.actamat.2015.07.044}, + url = {https://doi.org/10.1016\%2Fj.actamat.2015.07.044}, doi = {10.1016/j.actamat.2015.07.044} } @@ -2414,6 +2761,19 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer issn = {00225096} } +@article{Song_2014, + author = {Song, J. and Curtin, W. A.}, + title = {Mechanisms of hydrogen-enhanced localized plasticity: An atomistic study using $p̆alpha$-Fe as a model system}, + journal = {Acta Materialia}, + publisher = {Elsevier BV}, + year = {2014}, + month = {apr}, + volume = {68}, + pages = {61--69}, + url = {https://doi.org/10.1016%2Fj.actamat.2014.01.008}, + doi = {10.1016/j.actamat.2014.01.008} +} + @article{streitz_surface-stress_1994, author = {Streitz, F. H. and Cammarata, R. C. and Sieradzki, K.}, title = {Surface-stress effects on elastic properties. {II}. {Metallic} multilayers}, @@ -2658,6 +3018,20 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer pages = {391--431} } +@article{Tehranchi_2016, + author = {Tehranchi, A and Zhang, X and Lu, G and Curtin, W A}, + title = {Hydrogen–vacancy–dislocation interactions in$p̆alpha$-Fe}, + journal = {Modelling and Simulation in Materials Science and Engineering}, + publisher = {IOP Publishing}, + year = {2016}, + month = {dec}, + number = {2}, + volume = {25}, + pages = {025001}, + url = {https://doi.org/10.1088%2F1361-651x%2Faa52cb}, + doi = {10.1088/1361-651x/aa52cb} +} + @article{tench_tensile_1991, author = {Tench, D. M. and White, J. T.}, title = {Tensile {Properties} of {Nanostructured} {Ni}-{Cu} {Multilayered} {Materials} {Prepared} by {Electrodeposition}}, @@ -2675,7 +3049,7 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer @article{Tian_2020, author = {Tian, Xia and Cui, Junzhi and Yang, Mei and Ma, Kaipeng and Xiang, Meizhen}, - title = {Molecular dynamics simulations on shock response and spalling behaviors of semi-coherent $łbrace$111$$ Cu-Al multilayers}, + title = {Molecular dynamics simulations on shock response and spalling behaviors of semi-coherent \{111\} {C}u-{A}l multilayers}, journal = {International Journal of Mechanical Sciences}, publisher = {Elsevier BV}, year = {2020}, @@ -2738,6 +3112,13 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer doi = {10.1088/0965-0393/18/1/015002} } +@phdthesis{tucker2011atomistic, + author = {Tucker, Garritt J}, + title = {Atomistic simulations of defect nucleation and free volume in nanocrystalline materials}, + year = {2011}, + school = {Georgia Institute of Technology} +} + @article{Tucker_2011, author = {Tucker, Garritt J. and Zimmerman, Jonathan A. and McDowell, David L.}, title = {Continuum metrics for deformation and microrotation from atomistic simulations: Application to grain boundaries}, @@ -2752,6 +3133,19 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer doi = {10.1016/j.ijengsci.2011.03.019} } +@article{Turlo_2018, + author = {Turlo, Vladyslav and Rupert, Timothy J.}, + title = {Grain boundary complexions and the strength of nanocrystalline metals: Dislocation emission and propagation}, + journal = {Acta Materialia}, + publisher = {Elsevier BV}, + year = {2018}, + month = {jun}, + volume = {151}, + pages = {100--111}, + url = {https://doi.org/10.1016%2Fj.actamat.2018.03.055}, + doi = {10.1016/j.actamat.2018.03.055} +} + @article{Varvenne_2017, author = {Varvenne, C. and Leyson, G. P. M. and Ghazisaeidi, M. and Curtin, W. A.}, title = {Solute strengthening in random alloys}, @@ -2765,6 +3159,34 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer doi = {10.1016/j.actamat.2016.09.046} } +@article{Vineyard_1957, + author = {Vineyard, George H.}, + title = {Frequency factors and isotope effects in solid state rate processes}, + journal = {Journal of Physics and Chemistry of Solids}, + publisher = {Elsevier BV}, + year = {1957}, + month = {jan}, + number = {1-2}, + volume = {3}, + pages = {121--127}, + url = {https://doi.org/10.1016%2F0022-3697%2857%2990059-8}, + doi = {10.1016/0022-3697(57)90059-8} +} + +@article{Voter_1984, + author = {Voter, Arthur F. and Doll, Jimmie D.}, + title = {Transition state theory description of surface self-diffusion: Comparison with classical trajectory results}, + journal = {The Journal of Chemical Physics}, + publisher = {AIP Publishing}, + year = {1984}, + month = {jun}, + number = {11}, + volume = {80}, + pages = {5832--5838}, + url = {https://doi.org/10.1063%2F1.446610}, + doi = {10.1063/1.446610} +} + @article{voter_accurate_1986, author = {Voter, Arthur F and Chen, Shao Ping}, title = {Accurate interatomic potentials for {Ni}, {Al}, and {Ni3Al}}, @@ -2776,6 +3198,20 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer file = {/home/aselimov/docs/My Library/files/853/Voter, Chen - 1986 - Accurate interatomic potentials for Ni, Al, and Ni3Al.pdf} } +@article{Wang_2009, + author = {Wang, Jian and Hoagland, Richard G. and Misra, Amit}, + title = {Room-temperature dislocation climb in metallic interfaces}, + journal = {Applied Physics Letters}, + publisher = {AIP Publishing}, + year = {2009}, + month = {mar}, + number = {13}, + volume = {94}, + pages = {131910}, + url = {https://doi.org/10.1063%2F1.3111137}, + doi = {10.1063/1.3111137} +} + @article{Wang_2014, author = {Wang, J. and Beyerlein, I. J. and Tomé, C. N.}, title = {Reactions of lattice dislocations with grain boundaries in Mg: Implications on the micro scale from atomic-scale calculations}, @@ -2789,6 +3225,20 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer doi = {10.1016/j.ijplas.2013.11.009} } +@article{Wang_2015, + author = {Wang, Jian}, + title = {Atomistic Simulations of Dislocation Pileup: Grain Boundaries Interaction}, + journal = {JOM}, + publisher = {Springer Science and Business Media LLC}, + year = {2015}, + month = {may}, + number = {7}, + volume = {67}, + pages = {1515--1525}, + url = {https://doi.org/10.1007%2Fs11837-015-1454-0}, + doi = {10.1007/s11837-015-1454-0} +} + @article{Wang_2016, author = {Wang, Jian and Zhou, Qing and Shao, Shuai and Misra, Amit}, title = {Strength and plasticity of nanolaminated materials}, @@ -2803,6 +3253,19 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer doi = {10.1080/21663831.2016.1225321} } +@article{Wang_2017, + author = {Wang, Z. G. and Zhou, W. and Fu, L. M. and Wang, J. F. and Luo, R. C. and Han, X. C. and Chen, B. and Wang, X. D.}, + title = {Effect of coherent L12 nanoprecipitates on the tensile behavior of a fcc-based high-entropy alloy}, + journal = {Materials Science and Engineering: A}, + publisher = {Elsevier BV}, + year = {2017}, + month = {jun}, + volume = {696}, + pages = {503--510}, + url = {https://doi.org/10.1016%2Fj.msea.2017.04.111}, + doi = {10.1016/j.msea.2017.04.111} +} + @article{WANG_2019, author = {WANG, Lin and DU, Qing-lin and LI, Chang and CUI, Xiao-hui and ZHAO, Xing and YU, Hai-liang}, title = {Enhanced mechanical properties of lamellar Cu/Al composites processed via high-temperature accumulative roll bonding}, @@ -2953,7 +3416,7 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer @article{Williams_2006, author = {Williams, P L and Mishin, Y and Hamilton, J C}, - title = {An embedded-atom potential for the Cu–Ag system}, + title = {An embedded-atom potential for the {Cu}–{Ag} system}, journal = {Modelling and Simulation in Materials Science and Engineering}, publisher = {IOP Publishing}, year = {2006}, @@ -3091,9 +3554,22 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer doi = {10.1016/j.ijplas.2017.12.005} } +@article{Xie_2021, + author = {Xie, Zhou-Can and Li, Chen and Wang, Hai-Ying and Lu, Chunsheng and Dai, Lan-Hong}, + title = {Hydrogen induced slowdown of spallation in high entropy alloy under shock loading}, + journal = {International Journal of Plasticity}, + publisher = {Elsevier BV}, + year = {2021}, + month = {apr}, + volume = {139}, + pages = {102944}, + url = {https://doi.org/10.1016%2Fj.ijplas.2021.102944}, + doi = {10.1016/j.ijplas.2021.102944} +} + @article{Xiong_2012, author = {Xiong, Liming and McDowell, David L. and Chen, Youping}, - title = {Nucleation and growth of dislocation loops in Cu, Al and Si by a concurrent atomistic-continuum method}, + title = {Nucleation and growth of dislocation loops in {Cu}, {Al} and {Si} by a concurrent atomistic-continuum method}, journal = {Scripta Materialia}, publisher = {Elsevier BV}, year = {2012}, @@ -3105,6 +3581,19 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer doi = {10.1016/j.scriptamat.2012.07.026} } +@article{Xiong_2015, + author = {Xiong, Liming and Xu, Shuozhi and McDowell, David L. and Chen, Youping}, + title = {Concurrent atomistic–continuum simulations of dislocation–void interactions in fcc crystals}, + journal = {International Journal of Plasticity}, + publisher = {Elsevier BV}, + year = {2015}, + month = {feb}, + volume = {65}, + pages = {33--42}, + url = {https://doi.org/10.1016%2Fj.ijplas.2014.08.002}, + doi = {10.1016/j.ijplas.2014.08.002} +} + @article{xiong_concurrent_2012, author = {Xiong, Liming and Deng, Qian and Tucker, Garritt and McDowell, David L. and Chen, Youping}, title = {A concurrent scheme for passing dislocations from atomistic to continuum domains}, @@ -3127,6 +3616,20 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer year={2016}, school={Georgia Institute of Technology} } +@article{Xu_2017, + author = {Xu, Shuozhi and Xiong, Liming and Chen, Youping and McDowell, David L.}, + title = {Comparing EAM Potentials to Model Slip Transfer of Sequential Mixed Character Dislocations Across Two Symmetric Tilt Grain Boundaries in {Ni}}, + journal = {JOM}, + publisher = {Springer Science and Business Media LLC}, + year = {2017}, + month = {mar}, + number = {5}, + volume = {69}, + pages = {814--821}, + url = {https://doi.org/10.1007%2Fs11837-017-2302-1}, + doi = {10.1007/s11837-017-2302-1} +} + @article{Xu_2018, author = {Xu, Shuozhi and Latypov, Marat I. and Su, Yanqing}, title = {Concurrent atomistic-continuum simulations of uniaxial compression of gold nano/submicropillars}, @@ -3154,11 +3657,26 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer doi = {10.1016/j.actamat.2019.05.030} } +@article{Xu_2020a, + author = {Xu, Shuozhi and Mianroodi, Jaber R. and Hunter, Abigail and Svendsen, Bob and Beyerlein, Irene J.}, + title = {Comparative modeling of the disregistry and Peierls stress for dissociated edge and screw dislocations in Al}, + journal = {International Journal of Plasticity}, + publisher = {Elsevier BV}, + year = {2020}, + month = {jun}, + volume = {129}, + pages = {102689}, + url = {https://doi.org/10.1016%2Fj.ijplas.2020.102689}, + doi = {10.1016/j.ijplas.2020.102689} +} + @article{Xu_2020, author = {Xu, Shuozhi and Li, Yang and Chen, Youping}, - title = {Si/Ge (111) Semicoherent Interfaces: Responses to an In-Plane Shear and Interactions with Lattice Dislocations}, + title = {{Si}/{Ge} (111) Semicoherent Interfaces: Responses to an In-Plane Shear and Interactions with Lattice Dislocations}, journal = {physica status solidi (b)}, publisher = {Wiley}, + volume = {257}, + issue = {12}, year = {2020}, month = {aug}, pages = {2000274}, @@ -3196,14 +3714,14 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer } @article{xu_pycac_2018, - author = {Xu, Shuozhi and Payne, Thomas G and Chen, Hao and Liu, Yongchao and Xiong, Liming and Chen, Youping and Mcdowell, David L}, - title = {{PyCAC} : {The} concurrent atomistic-continuum simulation environment}, - year = {2018}, - number = {i}, - pages = {857--871}, - doi = {10.1557/jmr.2018.8}, - file = {/home/aselimov/docs/My Library/files/657/Xu et al. - 2018 - PyCAC The concurrent atomistic-continuum simulation environment.pdf}, - issn = {0884-2914} + title={PyCAC: The concurrent atomistic-continuum simulation environment}, + author={Xu, Shuozhi and Payne, Thomas G and Chen, Hao and Liu, Yongchao and Xiong, Liming and Chen, Youping and McDowell, David L}, + journal={Journal of Materials Research}, + volume={33}, + number={7}, + pages={857}, + year={2018}, + publisher={Cambridge University Press} } @article{xu_quasistatic_2015, @@ -3269,6 +3787,33 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer keyword = {molecular dynamics method, nanostructured materials, nucleation, plastic deformation, slip, stress-strain relations, tungsten, twin boundaries, yield strength} } +@article{Yang_2015, + author = {Yang, Shengfeng and Chen, Youping}, + title = {Concurrent atomistic and continuum simulation of bi-crystal strontium titanate with tilt grain boundary}, + journal = {Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences}, + publisher = {The Royal Society}, + year = {2015}, + month = {mar}, + number = {2175}, + volume = {471}, + pages = {20140758}, + url = {https://doi.org/10.1098%2Frspa.2014.0758}, + doi = {10.1098/rspa.2014.0758} +} + +@article{Yang_2020a, + author = {Yang, Hui and Zhu, Linggang and Zhang, Ruifeng and Zhou, Jian and Sun, Zhimei}, + title = {Influence of high stacking-fault energy on the dissociation mechanisms of misfit dislocations at semi-coherent interfaces}, + journal = {International Journal of Plasticity}, + publisher = {Elsevier BV}, + year = {2020}, + month = {mar}, + volume = {126}, + pages = {102610}, + url = {https://doi.org/10.1016%2Fj.ijplas.2019.09.016}, + doi = {10.1016/j.ijplas.2019.09.016} +} + @article{Yang_2020, author = {Yang, Hui and Zhu, Linggang and Zhang, Ruifeng and Zhou, Jian and Sun, Zhimei}, title = {Shearing dominated by the coupling of the interfacial misfit and atomic bonding at the FCC (111) semi-coherent interfaces}, @@ -3409,6 +3954,32 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer keyword = {NMM} } +@article{Zhang_2014, + author = {Zhang, R. F. and Germann, T. C. and Liu, X. Y. and Wang, J. and Beyerlein, I. J.}, + title = {Layer size effect on the shock compression behavior of fcc–bcc nanolaminates}, + journal = {Acta Materialia}, + publisher = {Elsevier BV}, + year = {2014}, + month = {oct}, + volume = {79}, + pages = {74--83}, + url = {https://doi.org/10.1016%2Fj.actamat.2014.07.016}, + doi = {10.1016/j.actamat.2014.07.016} +} + +@article{Zhang_2017, + author = {Zhang, Xiaoman and Zhang, Bin and Mu, Yang and Shao, Shuai and Wick, Collin D. and Ramachandran, B. Ramu and Meng, W. J.}, + title = {Mechanical failure of metal/ceramic interfacial regions under shear loading}, + journal = {Acta Materialia}, + publisher = {Elsevier BV}, + year = {2017}, + month = {oct}, + volume = {138}, + pages = {224--236}, + url = {https://doi.org/10.1016%2Fj.actamat.2017.07.053}, + doi = {10.1016/j.actamat.2017.07.053} +} + @article{zhang_length-scale-dependent_2011, author = {Zhang, J. Y. and Zhang, X. and Wang, R. H. and Lei, S. Y. and Zhang, P. and Niu, J. J. and Liu, G. and Zhang, G. J. and Sun, J.}, title = {Length-scale-dependent deformation and fracture behavior of Cu/X (X = Nb, Zr) multilayers: The constraining effects of the ductile phase on the brittle phase}, @@ -3510,6 +4081,33 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer doi = {10.1038/srep15428} } +@article{Zheng_2020, + author = {Zheng, Yuanyuan and Yu, Ping and Zhang, Kaiyu and Wen, Mao and Zheng, Jinyang and Zhou, Chengshuang and Zhang, Lin}, + title = {Coupling effect of grain boundary and hydrogen segregation on dislocation nucleation in bi-crystal nickel}, + journal = {International Journal of Hydrogen Energy}, + publisher = {Elsevier BV}, + year = {2020}, + month = {jul}, + number = {38}, + volume = {45}, + pages = {20021--20031}, + url = {https://doi.org/10.1016%2Fj.ijhydene.2020.04.291}, + doi = {10.1016/j.ijhydene.2020.04.291} +} + +@article{Zheng_2021, + author = {Zheng, Zhouqi and Chen, Jiawei and Zhu, Yaxin and Zhao, Lv and Huang, Minsheng and Liang, Shuang and Li, Zhenhuan}, + title = {An atomistically-informed phase-field model for quantifying the effect of hydrogen on the evolution of dislocations in FCC metals}, + journal = {International Journal of Plasticity}, + publisher = {Elsevier BV}, + year = {2021}, + month = {mar}, + volume = {138}, + pages = {102937}, + url = {https://doi.org/10.1016%2Fj.ijplas.2021.102937}, + doi = {10.1016/j.ijplas.2021.102937} +} + @article{zherebtsov_loss_2010, author = {Zherebtsov, Sergey and Salishchev, Gennady and Lee Semiatin, S.}, title = {Loss of coherency of the alpha/beta interface boundary in titanium alloys during deformation}, @@ -3549,6 +4147,20 @@ Nanolaminate materials, also referred to as “superlattices” or “multilayer doi = {10.1016/s1359-6454(99)00127-5} } +@article{Zhou_2003, + author = {Zhou, Min}, + title = {A new look at the atomic level virial stress: on continuum-molecular system equivalence}, + journal = {Proceedings of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences}, + publisher = {The Royal Society}, + year = {2003}, + month = {sep}, + number = {2037}, + volume = {459}, + pages = {2347--2392}, + url = {https://doi.org/10.1098%2Frspa.2003.1127}, + doi = {10.1098/rspa.2003.1127} +} + @article{Zhou_2018, author = {Zhou, Qing and Ren, Yue and Du, Yin and Hua, Dongpeng and Han, Weichao}, title = {Cracking and Toughening Mechanisms in Nanoscale Metallic Multilayer Films: A Brief Review}, diff --git a/references.xml b/references.xml new file mode 100644 index 0000000..c08daa4 --- /dev/null +++ b/references.xml @@ -0,0 +1,5380 @@ + + + +Abdolrahim_2014 +ArticleInAPeriodical +Elsevier BV +2014 +jan +International Journal of Plasticity +52 +https://doi.org/10.1016%2Fj.ijplas.2013.04.002 +33-50 + + +AbdolrahimNiaz +ZbibHusseinM +BahrDavidF + + +Multiscale modeling and simulation of deformation in nanoscale metallic multilayer systems + + +adhika_crack_2015 +ArticleInAPeriodical +2015 +Microscopy +64 +5 +https://doi.org/10.1093/jmicro/dfv032 +335-340 + + +AdhikaDamarRastri +TanakaMasaki +DaioTakeshi +HigashidaKenji + + +Crack tip shielding observed with high-resolution transmission electron microscopy + + +aghababaei_micromechanics_2014 +ArticleInAPeriodical +2014 +May +Acta Materialia +69 +http://www.sciencedirect.com/science/article/pii/S1359645414000238 +https://doi.org/10.1016/j.actamat.2014.01.014 +326-342 + + +AghababaeiRamin +JoshiShailendraP + + +Micromechanics of tensile twinning in magnesium gleaned from molecular dynamics simulations +This work discusses coarse-grained micromechanics of tensile twinning in magnesium (Mg) extracted from molecular dynamics (MD) simulations. We perform MD simulations on Mg single crystal orientations with initial idealized defect structures at temperatures T=5K and 300K. A detailed atomistic analysis reveals that tensile loading along the c-axis of a defective crystal causes an initial incomplete slip ahead of the defect on the first-order pyramidal âØE©c+aâØEplanes, followed by the formation of a {112̄1} twin embryo and basal dislocation. These mechanisms aid the formation of {101̄2} twins, which evolve rapidly while {112̄1} twins disappear. We present a micromechanics picture of the deformation-induced twin structure evolution that is tracked by incorporating a twin orientation analysis (TOA) scheme within Open Visualization Tool. The functional dependencies of the volume fraction (v.f.) and number of twins on the overall plastic strain extracted from this analysis provide a basis to construct kinetic laws for twin evolution in terms of nucleation, growth and coalescence. Preliminary results indicate that {101̄2} v.f. evolution is dominated by twin growth in the presence of defects at room temperature, and it may not be strongly rate dependent. © 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. + + +Akasheh_2007 +ArticleInAPeriodical +AIP Publishing +2007 +aug +Journal of Applied Physics +102 +3 +https://doi.org/10.1063%2F1.2757082 +034314 + + +AkashehF +ZbibHM +HirthJP +HoaglandRG +MisraA + + +Interactions between glide dislocations and parallel interfacial dislocations in nanoscale strained layers + + +aluru_dynamic_1999 +ArticleInAPeriodical +1999 +Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) +1738 +https://doi.org/10.1007/3-540-46691-6_2 +21-33 + + +AluruSrinivas +SevilgenFatihE + + +Dynamic compressed hyperoctrees with application to the N-body problem + + +Anciaux_2018 +ArticleInAPeriodical +Elsevier BV +2018 +sep +Journal of the Mechanics and Physics of Solids +118 +https://doi.org/10.1016%2Fj.jmps.2018.05.004 +152-171 + + +AnciauxG +JungeT +HodappM +ChoJ +MolinariJ.-F. +CurtinWA + + +The Coupled Atomistic/Discrete-Dislocation method in 3d part I: Concept and algorithms + + +andersen_molecular_1980 +ArticleInAPeriodical +1980 +February +The Journal of Chemical Physics +72 +4 +http://aip.scitation.org/doi/10.1063/1.439486 +https://doi.org/10.1063/1.439486 +2384-2393 + + +AndersenHansC + + +Molecular dynamics simulations at constant pressure and/or temperature +In the molecular dynamics simulation method for fluids, the equations of motion for a collection of particles in a fixed volume are solved numerically. The energy, volume, and number of particles are constant for a particular simulation, and it is assumed that time averages of properties of the simulated fluid are equal to microcanonical ensemble averages of the same properties. In some situations, it is desirable to perform simulations of a fluid for particular values of temperature and/or pressure or under conditions in which the energy and volume of the fluid can fluctuate. This paper proposes and discusses three methods for performing molecular dynamics simulations under conditions of constant temperature and/or pressure, rather than constant energy and volume. For these three methods, it is shown that time averages of properties of the simulated fluid are equal to averages over the isoenthalpic–isobaric, canonical, and isothermal–isobaric ensembles. Each method is a way of describing the dynamics of ... + + +andric_new_2017 +ArticleInAPeriodical +2017 +Journal of the Mechanics and Physics of Solids +106 +https://doi.org/10.1016/j.jmps.2017.06.006 +315-337 + + +AndricPredrag +CurtinWA + + +New theory for Mode I crack-tip dislocation emission +A material is intrinsically ductile under Mode I loading when the critical stress intensity KIe for dislocation emission is lower than the critical stress intensity KIc for cleavage. KIe is usually evaluated using the approximate Rice theory, which predicts a dependence on the elastic constants and the unstable stacking fault energy γusf for slip along the plane of dislocation emission. Here, atomistic simulations across a wide range of fcc metals show that KIe is systematically larger (10–30%) than predicted. However, the critical (crack tip) shear displacement is up to 40% smaller than predicted. The discrepancy arises because Mode I emission is accompanied by the formation of a surface step that is not considered in the Rice theory. A new theory for Mode I emission is presented based on the ideas that (i) the stress resisting step formation at the crack tip creates “lattice trapping” against dislocation emission such that (ii) emission is due to a mechanical instability at the crack tip. The new theory is formulated using a Peierls-type model, naturally includes the energy to form the step, and reduces to the Rice theory (no trapping) when the step energy is small. The new theory predicts a higher KIe at a smaller critical shear displacement, rationalizing deviations of simulations from the Rice theory. Specific predictions of KIe for the simulated materials, usually requiring use of the measured critical crack tip shear displacement due to complex material non-linearity, show very good agreement with simulations. An analytic model involving only γusf, the surface energy γs, and anisotropic elastic constants is shown to be quite accurate, serves as a replacement for the analytical Rice theory, and is used to understand differences between Rice theory and simulation in recent literature. The new theory highlights the role of surface steps created by dislocation emission in Mode I, which has implications not only for intrinsic ductility but also for crack tip twinning and fracture due to chemical interactions at the crack tip. + + +Antillon_2019 +ArticleInAPeriodical +Elsevier BV +2019 +mar +Acta Materialia +166 +https://doi.org/10.1016%2Fj.actamat.2018.12.037 +658-676 + + +AntillonE +WoodwardC +RaoSI +AkdimB +ParthasarathyTA + + +A molecular dynamics technique for determining energy landscapes as a dislocation percolates through a field of solutes + + +Anwar_Ali_2019a +ArticleInAPeriodical +Cambridge University Press (CUP) +2019 +jan +Journal of Materials Research +34 +9 +https://doi.org/10.1557%2Fjmr.2018.449 +1564-1573 + + +AliHashinaParveenAnwar +RadchenkoIhor +LiNan +BudimanArief + + +Effect of multilayer interface through in situ fracture of Cu/Nb and Al/Nb metallic multilayers + + +Anwar_Ali_2019 +ArticleInAPeriodical +Cambridge University Press (CUP) +2019 +mar +Journal of Materials Research +34 +9 +https://doi.org/10.1557%2Fjmr.2019.75 +1449-1468 + + +AliHashinaParveenAnwar +BudimanArief + + +Advances in In situ microfracture experimentation techniques: A case of nanoscale metal–metal multilayered materials + + +bachurin_dislocation-grain_2010 +ArticleInAPeriodical +2010 +Acta Materialia +58 +16 +https://doi.org/10.1016/j.actamat.2010.05.037 +5232-5241 + + +BachurinDV +WeygandD +GumbschP + + +Dislocation-grain boundary interaction in 〈1 1 1〉 textured thin metal films +The interaction of lattice dislocations with symmetrical and asymmetrical tilt grain boundaries in 〈1 1 1〉 textured thin nickel films was investigated using atomistic simulation methods. It was found that the misorientation angle of the grain boundary, the sign of the Burgers vector of the incoming dislocation and the exact site where the dislocation meets the grain boundary are all important parameters determining the ability of the dislocation to penetrate the boundary. Inclination angle, however, does not make an important difference on the transmission scenario of full dislocations. Only limited partial dislocation nucleation was observed for the investigated high-angle grain boundary. The peculiarities of nucleation of embryonic dislocations and their emission from tilt grain boundaries are discussed. © 2010 Acta Materialia Inc. Published by Elsevier Ltd. + + +banerjee_influence_2001 +ArticleInAPeriodical +2001 +Scripta Materialia +44 +11 +https://doi.org/10.1016/S1359-6462(01)00966-6 +2629-2633 + + +BanerjeeRajarshi +FainJasonP +AndersonPeterM +FraserHamishL + + +Influence of crystallographic orientation and layer thickness on fracture behavior of Ni/Ni3Al multilayered thin films +Ni/Ni3Al multilayers have been deposited epitaxially and non-epitaxially by UHV magnetron sputtering on 〈001〉 NaCl substrates. Two interfacial orientations were achieved: {001} Ni // {001} Ni3Al, 〈100〉 Ni // 〈100〉 Ni3Al and {111} Ni // {111} Ni3Al, 〈110〉 Ni // 〈110〉 Ni3Al. Under in-plane tensile loading, 〈001〉 oriented multilayers exhibit ductile fracture surface features but 〈111〉 oriented multilayers of the same layer thickness are predominantly brittle. For each orientation, the fracture surface features from 20 nm thick Ni and Ni3Al layers appear to be as ductile or more ductile than those from 120 nm thick layers, but the plastic deformation appears to be more localized. © 2001 Acta Materialia Inc. + + +banerjee_perspectives_2013 +ArticleInAPeriodical +2013 +Acta Materialia +61 +3 +https://doi.org/10.1016/j.actamat.2012.10.043 +844-879 + + +BanerjeeDipankar +WilliamsJC + + +Perspectives on titanium science and technology +The basic framework and - conceptual understanding of the metallurgy of Ti alloys is strong and this has enabled the use of titanium and its alloys in safety-critical structures such as those in aircraft and aircraft engines. Nevertheless, a focus on cost-effectiveness and the compression of product development time by effectively integrating design with manufacturing in these applications, as well as those emerging in bioengineering, has driven research in recent decades towards a greater predictive capability through the use of computational materials engineering tools. Therefore this paper focuses on the complexity and variety of fundamental phenomena in this material system with a focus on phase transformations and mechanical behaviour in order to delineate the challenges that lie ahead in achieving these goals. © 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. + + +Bart_k_2013 +ArticleInAPeriodical +American Physical Society (APS) +2013 +may +Physical Review B +87 +18 +https://doi.org/10.1103%2Fphysrevb.87.184115 + + +BartókAlbertP +KondorRisi +CsányiGábor + + +On representing chemical environments + + +baskes_modified_1994 +ArticleInAPeriodical +1994 +Modelling and Simulation in Materials Science and Engineering +2 +1 +http://stacks.iop.org/0965-0393/2/i=1/a=011?key=crossref.768f023be3e16c6dc0487e26ada1743b +https://doi.org/10.1088/0965-0393/2/1/011 +147-163 + + +BaskesMI +JohnsonRA + + +Modified embedded atom potentials for HCP metals +Analytic modified embedded atom method (AMEAM) type many-body potentials have been constructed for ten hcp metals: Be, Co, Hf, Mg, Re, Ru, Sc, Ti, Y and Zr. The potentials are parametrized using analytic functions and fitted to the cohesive energy, unrelaxed vacancy formation energy, five independent second-order elastic constants and two equilibrium conditions. Hence, each of the constructed potentials represents a stable hexagonal close-packed lattice with a particular non-ideal c/a ratio. In order to treat the metals with negative Cauchy pressure, a modified term has been added to the total energy. For all the metals considered, the hcp lattice is shown to be energetically most stable when compared with the fcc and bcc structure and the hcp lattice with ideal c/a. The activation energy for vacancy diffusion in these metals has been calculated. They agree well with experimental data available and those calculated by other authors for both monovacancy and divacancy mechanisms and the most possible diffusion paths are predicted. Stacking fault and surface energy have also been calculated and their values are lower than typical experimental data. Finally, the self-interstitial atom (SIA) formation energy and volume have been evaluated for eight possible sites. This calculation suggests that the basal split or crowdion is the most stable configuration for metals with a rather large deviation from the ideal c/a value and the non-basal dumbbell (C or S) is the most stable configuration for metals with c/a near ideal. The relationship between SIA formation energy and melting temperature roughly obeys a linear relation for most metals except Ru and Re. + + +belytschko_review_2009 +ArticleInAPeriodical +2009 +Modelling Simul. Mater. Sci. Eng. Mater. Sci. Eng +17 +17 +http://iopscience.iop.org/0965-0393/17/4/043001 +https://doi.org/10.1088/0965-0393/17/4/043001 +43001-24 + + +BelytschkoTed +GracieRobert +VenturaGiulio + + +A review of extended/generalized finite element methods for material modeling +The extended and generalized finite element methods are reviewed with an emphasis on their applications to problems in material science: (1) fracture, (2) dislocations, (3) grain boundaries and (4) phases interfaces. These methods facilitate the modeling of complicated geometries and the evolution of such geometries, particularly when combined with level set methods, as for example in the simulation growing cracks or moving phase interfaces. The state of the art for these problems is described along with the history of developments. + + +berendsen_molecular_1984 +ArticleInAPeriodical +1984 +October +The Journal of Chemical Physics +81 +8 +http://aip.scitation.org/doi/10.1063/1.448118 +https://doi.org/10.1063/1.448118 +3684-3690 + + +BerendsenHJC +PostmaJPM +van GunsterenWF +DiNolaA +HaakJR + + +Molecular dynamics with coupling to an external bath +In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for studying transport properties in nonequilibrium MD. A method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling. The method is easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints. The influence of coupling time constants on dynamical variables is evaluated. A leap‐frog algorithm is presented for the general case involving constraints with coupling to both a constant temperature and a constant pressure bath. + + +beyerlein_defect-interface_2015 +ArticleInAPeriodical +2015 +Progress in Materials Science +74 +https://doi.org/10.1016/j.pmatsci.2015.02.001 +125-210 + + +BeyerleinIJ +DemkowiczMJ +MisraA +UberuagaBP + + +Defect-interface interactions +Abstract Nanostructured materials contain an extremely high density of interfaces. The properties of these materials when exposed to extreme conditions of radiation dose, stress, deformation, or temperature are largely determined by defect-interface interactions. In this article, we review the present understanding of defect-interface interactions in single-phase and two-phase metal and oxide nanocomposites, emphasizing how interface structure affects interactions with point, line, and planar defects. We also review the crystallographic, chemical, and morphological stability of interfaces in different extreme environments: irradiation and mechanical deformation. Our current understanding of these topics prompts new questions that will maintain interfaces in crystalline solids at the frontier of materials research for years to come. + + +beyerlein_emergence_2014 +ArticleInAPeriodical +2014 +ConferenceProceedings of the National Academy of Sciences +111 +12 +http://www.pnas.org/cgi/doi/10.1073/pnas.1319436111 +https://doi.org/10.1073/pnas.1319436111 +4386-4390 + + +BeyerleinIJ +MayeurJR +ZhengS +MaraNA +WangJ +MisraA + + +Emergence of stable interfaces under extreme plastic deformation +Atomically ordered bimetal interfaces typically develop in near-equilibrium epitaxial growth (bottom-up processing) of nanolayered composite films and have been considered responsible for a number of intriguing material properties. Here, we discover that interfaces of such atomic level order can also emerge ubiquitously in large-scale layered nanocomposites fabricated by extreme strain (top down) processing. This is a counterintuitive result, which we propose occurs because extreme plastic straining creates new interfaces separated by single crystal layers of nanometer thickness. On this basis, with atomic-scale modeling and crystal plasticity theory, we prove that the preferred bimetal interface arising from extreme strains corresponds to a unique stable state, which can be predicted by two controlling stability conditions. As another testament to its stability, we provide experimental evidence showing that this interface maintains its integrity in further straining (strains \textbackslashtextgreater 12), elevated temperatures (\textbackslashtextgreater 0.45 Tm of a constituent), and irradiation (light ion). These results open a new frontier in the fabrication of stable nanomaterials with severe plastic deformation techniques. + + +bhattacharyya_transmission_2009 +ArticleInAPeriodical +2009 +March +Journal of Materials Research +24 +03 +http://www.journals.cambridge.org/abstract_S0884291400032052 +https://doi.org/10.1557/jmr.2009.0147 +1291-1302 + + +BhattacharyyaD +MaraNA +DickersonP +HoaglandRG +MisraA + + +Transmission electron microscopy study of the deformation behavior of Cu/Nb and Cu/Ni nanoscale multilayers during nanoindentation +\textlessdiv class=”abstract” data-abstract-type=”normal”\textgreater\textlessp\textgreaterNanoscale metallic multilayers, comprising two sets of materials—Cu/Nb and Cu/Ni—were deposited in two different layer thicknesses—nominally 20 and 5 nm. These multilayer samples were indented, and the microstructural changes under the indent tips were studied by extracting samples from underneath the indents using the focused ion beam (FIB) technique and by examining them under a transmission electron microscope (TEM). The deformation behavior underneath the indents, manifested in the bending of layers, reduction in layer thickness, shear band formation, dislocation crossing of interfaces, and orientation change of grains, has been characterized and interpreted in terms of the known deformation mechanisms of nanoscale multilayers.\textless/p\textgreater\textless/div\textgreater + + +Bitzek_2004 +ArticleInAPeriodical +Elsevier BV +2004 +dec +Materials Science and Engineering: A +387-389 +https://doi.org/10.1016%2Fj.msea.2004.01.092 +11-15 + + +BitzekErik +GumbschPeter + + +Atomistic study of drag, surface and inertial effects on edge dislocations in face-centered cubic metals + + +Bitzek_2006 +ArticleInAPeriodical +American Physical Society (APS) +2006 +oct +Physical Review Letters +97 +17 +https://doi.org/10.1103%2Fphysrevlett.97.170201 + + +BitzekErik +KoskinenPekka +GählerFranz +MoselerMichael +GumbschPeter + + +Structural Relaxation Made Simple + + +bitzek_atomistic_2008 +ArticleInAPeriodical +2008 +Journal of Solid Mechanics and Materials Engineering +2 +10 +http://joi.jlc.jst.go.jp/JST.JSTAGE/jmmp/2.1348?from=CrossRef +https://doi.org/10.1299/jmmp.2.1348 +1348-1359 + + +BITZEKErik +GUMBSCHPeter + + +Atomistic Simulations of Dislocation - Crack Interaction + + +bitzek_atomistic_2015 +ArticleInAPeriodical +2015 +International Journal of Fracture +191 +1-2 +https://doi.org/10.1007/s10704-015-9988-2 +13-30 + + +BitzekErik +KermodeJamesR +GumbschPeter + + +Atomistic aspects of fracture +Any fracture process ultimately involves the rupture of atomic bonds. Processes at the atomic scale therefore critically influence the toughness and overall fracture behavior of materials. Atomistic simulation methods including large-scale molecular dynamics simulations with classical potentials, density functional theory calculations and advanced concurrent multiscale methods have led to new insights e.g. on the role of bond trapping, dynamic effects, crack-microstructure interactions and chemical aspects on the fracture toughness and crack propagation patterns in metals and ceramics. This review focuses on atomistic aspects of fracture in crystalline materials where significant advances have been achieved over the last ten years and provides an outlook on future perspectives for atomistic modelling of fracture. + + +bitzek_mechanisms_2013 +ArticleInAPeriodical +2013 +Acta Materialia +61 +4 +https://doi.org/10.1016/j.actamat.2012.11.016 +1394-1403 + + +BitzekErik +GumbschPeter + + +Mechanisms of dislocation multiplication at crack tips +Whether a stressed material fractures by brittle cleavage or ductile rupture is determined by its ability to convert elastic strain energy to plastic deformation through the generation and motion of dislocations. Although it is known that pre-existing dislocations play a crucial role in crack tip plasticity, the involved mechanisms are unclear. Here it is demonstrated by atomistic simulations that individual pre-existing dislocations may lead to the generation of large numbers of dislocations at the crack tip. The newly generated dislocations are usually of different types. The processes involved are fundamentally different for stationary cracks and propagating cracks. Whereas local crack front reorientation plays an important role in propagating cracks, the multiplication mechanism at stationary cracks is connected with cross-slip in the highly inhomogeneous stress field of the crack. Analysis of the forces acting on the dislocations allows to determine which dislocations multiply and the slip systems they activate. These results provide the necessary physical link between pre-existing dislocations and the generation of dislocations at crack tips. © 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. + + +bitzek_structural_2006 +ArticleInAPeriodical +2006 +October +Physical Review Letters +97 +17 +https://link.aps.org/doi/10.1103/PhysRevLett.97.170201 +https://doi.org/10.1103/PhysRevLett.97.170201 +170201 + + +BitzekErik +KoskinenPekka +GählerFranz +MoselerMichael +GumbschPeter + + +Structural Relaxation Made Simple + + +bollmann_basic_1972 +ArticleInAPeriodical +1972 +Surface Science +31 +C +https://doi.org/10.1016/0039-6028(72)90250-6 +1-11 + + +BollmannW + + +The basic concepts of the 0-lattice theory +The 0-lattice theory is a geometrical approach to the structure of crystalline interfaces. The quantitative evaluation of the theory and its application to specific problems needs a certain amount of linear algebra. In this paper the concepts of the theory are discussed as far as possible in non-mathematical terms in order to promote general understanding of the basis and of the field of application of the theory. © 1972. + + +britton_mechanistic_2015 +ArticleInAPeriodical +2015 +Proc. R. Soc. A +471 +https://doi.org/10.1098/rspa.2014.0881 +20140881 + + +BrittonTB +DunneFPE +WilkinsonAJ + + +On the mechanistic basis of deformation at the microscale in hexagonal close-packed metals On the mechanistic basis of deformation at the microscale in hexagonal close-packed metals + + +budarapu_adaptive_2014 +ArticleInAPeriodical +2014 +Computational Mechanics +53 +6 +https://doi.org/10.1007/s00466-013-0952-6 +1129-1148 + + +BudarapuPattabhiR +GracieRobert +BordasStéphaneP.A. +RabczukTimon + + +An adaptive multiscale method for quasi-static crack growth +This paper proposes an adaptive atomistic- continuum numerical method for quasi-static crack growth. The phantom node method is used to model the crack in the continuum region and a molecular statics model is used near the crack tip. To ensure self-consistency in the bulk, a virtual atom cluster is used to model the material of the coarse scale. The coupling between the coarse scale and fine scale is realized through ghost atoms. The ghost atom positions are interpolated from the coarse scale solution and enforced as boundary conditions on the fine scale. The fine scale region is adaptively enlarged as the crack propagates and the region behind the crack tip is adaptively coarsened. An energy criterion is used to detect the crack tip location. The triangular lattice in the fine scale region corresponds to the lattice structure of the (111) plane of an FCC crystal. The Lennard-Jones potential is used to model the atom-atom interactions. The method is implemented in two dimensions. The results are compared to pure atomistic simulations; they show excellent agreement. © 2013 Springer-Verlag Berlin Heidelberg. + + +Bussi_2007 +ArticleInAPeriodical +AIP Publishing +2007 +jan +The Journal of Chemical Physics +126 +1 +https://doi.org/10.1063%2F1.2408420 +014101 + + +BussiGiovanni +DonadioDavide +ParrinelloMichele + + +Canonical sampling through velocity rescaling + + +caputo_evaluation_2013 +ArticleInAPeriodical +2013 +Engineering Fracture Mechanics +103 +https://doi.org/10.1016/j.engfracmech.2012.09.030 +162-173 + + +CaputoFrancesco +LamannaGiuseppe +SopranoAlessandro + + +On the evaluation of the plastic zone size at the crack tip +The extension of the plastic zone which takes place at the tip of a crack strictly depends on many variables, such as the yield stress of the material, the loading conditions, the crack size and the thickness of the cracked component; an exact analytical solution, such as to evaluate the plastic zone size (PZS) while taking into account all those parameters, is not yet available, mainly because of the difficulties in computing the stress-strain field ahead of the tip of a growing crack.In the present paper, by using a parametric 3D finite element model, the authors show the results obtained from extensive numerical analyses which have been developed first of all with the aim to assess the limits of linear elastic fracture mechanics (LEFM) parameters, when used to describe the stress state at the crack tip of both physically short cracks and long cracks in presence of high loads. Subsequently, the combined influence of the loading conditions, the yield stress of the material, the crack size and the thickness of the component on PZS at the crack tip has been investigated. At the end, an analytical relationship, which links, in a closed form, PZS to all these parameters and which is able to determine the PZS at crack tip of both physically short cracks and long cracks has been proposed. © 2012 Elsevier Ltd. + + +carlton_what_2007 +ArticleInAPeriodical +2007 +Acta Materialia +55 +11 +https://doi.org/10.1016/j.actamat.2007.02.021 +3749-3756 + + +CarltonCE +FerreiraPJ + + +What is behind the inverse Hall-Petch effect in nanocrystalline materials? +An inverse Hall-Petch effect has been observed for nanocrystalline materials by a large number of researchers. This effect implies that nanocrystalline materials get softer as grain size is reduced below a critical value. Postulated explanations for this behavior include dislocation-based models, diffusion-based models, grain-boundary-shearing models and two-phase-based models. In this paper, we report an explanation for the inverse Hall-Petch effect based on the statistical absorption of dislocations by grain boundaries, showing that the yield strength is dependent on strain rate and temperature and deviates from the Hall-Petch relationship below a critical grain size. © 2007 Acta Materialia Inc. + + +Carpenter_2012 +ArticleInAPeriodical +Elsevier BV +2012 +apr +Acta Materialia +60 +6-7 +https://doi.org/10.1016%2Fj.actamat.2012.01.029 +2625-2636 + + +CarpenterJohnS +MisraAmit +AndersonPeterM + + +Achieving maximum hardness in semi-coherent multilayer thin films with unequal layer thickness + + +Chen_2018a +ArticleInAPeriodical +Elsevier BV +2018 +mar +Computational Materials Science +144 +https://doi.org/10.1016%2Fj.commatsci.2017.11.051 +1-10 + + +ChenHao +XuShuozhi +LiWeixuan +JiRigelesaiyin +PhanThanh +XiongLiming + + +A spatial decomposition parallel algorithm for a concurrent atomistic-continuum simulator and its preliminary applications + + +Chen_2018 +ArticleInAPeriodical +Elsevier BV +2018 +jan +Acta Materialia +143 +https://doi.org/10.1016%2Fj.actamat.2017.10.012 +107-120 + + +ChenXY +KongXF +MisraA +LegutD +YaoBN +GermannTC +ZhangRF + + +Effect of dynamic evolution of misfit dislocation pattern on dislocation nucleation and shear sliding at semi-coherent bimetal interfaces + + +Chen_2019 +ArticleInAPeriodical +AIP Publishing +2019 +sep +Journal of Applied Physics +126 +10 +https://doi.org/10.1063%2F1.5099653 +101101 + + +ChenYouping +ShabanovSergei +McDowellDavidL + + +Concurrent atomistic-continuum modeling of crystalline materials + + +Chen_2020 +ArticleInAPeriodical +Elsevier BV +2020 +aug +Acta Materialia +https://doi.org/10.1016%2Fj.actamat.2020.08.019 + + +ChenY +LiN +HoaglandRG +LiuX.-Y. +BaldwinJK +BeyerleinIJ +ChengJY +MaraNA + + +Effects of three-dimensional Cu/Nb interfaces on strengthening and shear banding in nanoscale metallic multilayers + + +chen_atomistic_2005 +ArticleInAPeriodical +2005 +Philosophical Magazine +85 +33-35 +https://doi.org/10.1080/14786430500362595 +4095-4126 + + +ChenY +LeeJ + + +Atomistic formulation of a multiscale field theory for nano/micro solids +This paper aims to formulate a field theory for the solution of classical N-body problem. In this paper, multi-length and time scale material behaviour is addressed from the viewpoint of lattice dynamics. A multiscale field theory that can work as an alternative to molecular dynamics simulation in studying statistical and finite temperature properties of materials is proposed. Atomistic definitions and the corresponding field representations of fundamental physical quantities are obtained. Time evolutions of conserved physical quantities are derived in terms of atomic variables and are expressed in terms of field quantities. The mathematical representation of conservation laws for a multiscale field theory is formulated. + + +cheng_misfit_2007 +ArticleInAPeriodical +2007 +February +Thin Solid Films +515 +7-8 +https://www.sciencedirect.com/science/article/pii/S0040609006011011 +https://doi.org/10.1016/J.TSF.2006.10.001 +3698-3703 + + +ChengDong +YanZhiJun +YanLi + + +Misfit dislocation network in Cu/Ni multilayers and its behaviors during scratching +The structure and distribution of misfit dislocations at Cu–Ni interfaces and their effects on the tribological behavior of a Ni film are investigated with 3D Molecular Dynamic Simulations. The structure of misfit dislocation network at a Cu–Ni interface differs according to different crystallographic orientations of the film relative to the substrate: a triangle and square type of misfit dislocation network are observed at (111)Cu\textbar\textbar(111)Ni and (001)Cu\textbar\textbar(001)Ni interfaces respectively. They play an important role in the strengthening of Cu/Ni multilayers. During the scratching of a single asperity contact on the Ni film, the misfit dislocation network becomes a significant barrier to the glide dislocations. The plot of friction force vs. normal load when scratching on the Ni film exhibits a horizontal stage, representing the decreasing of the frictional coefficient due to the existence of the misfit dislocations network. + + +chetty_stacking_1997 +ArticleInAPeriodical +1997 +Physical Review B - Condensed Matter and Materials Physics +56 +17 +https://doi.org/10.1103/PhysRevB.56.10844 +10844-10851 + + +ChettyN +WeinertM + + +Stacking faults in magnesium +The energetics of various low-energy intrinsic, extrinsic, and twinlike stacking fault configurations in hexagonal-close-packed magnesium are determined from first-principles calculations. To zeroth-order, the ordering of the energies can be understood in terms of the number of fcc-like planes in the sequence of close-packed planes. However, such a simple model fails to quantitatively reproduce the calculated energies of the faults. We propose a model based on a local bond orientation scheme which reproduces the calculated results and is able to accurately predict the energies of arbitrary stacking sequences. This model has only two independent parameters, the energy of the intrinsic I1 stacking fault and the energy difference between hcp and fcc Mg. Both energy and entropy considerations suggest that isolated I1 stacking faults should predominate. + + +cheung_computer_2008 +Book +2008 +179 +1-3 +https://doi.org/10.1016/j.cpc.2008.01.029 + + +CheungDavidL +AntonLucian +AllenMichaelP +MastersAndrewJ + + +Computer simulation of liquids and liquid crystals +Monte Carlo simulations of a variety of hard-particle liquids and liquid mixtures have been conducted in the isotropic liquid region of the phase diagram. The position- and orientation-dependent pairwise structure is computed and the results are compared with integral equation theories, allowing us to examine the closure relations, and evaluate their accuracy, in a direct fashion. The equation of state and stability properties of these phases relative to the nematic liquid crystal phase, are also discussed. © 2008 Elsevier B.V. All rights reserved. + + +cho_toward_2015 +ArticleInAPeriodical +2015 +Advanced Modeling and Simulation in Engineering Sciences +2 +12 +https://doi.org/10.1186/s40323-015-0028-6 + + +ChoJaehyun +JungeTill +MolinariJean-françois +AnciauxGuillaume + + +Toward a 3D coupled atomistic and discrete dislocation dynamics simulation : dislocation core structures and Peierls stresses with several character angles in FCC aluminum + + +clemens_structure_1999 +ArticleInAPeriodical +1999 +February +MRS Bulletin +24 +02 +http://www.journals.cambridge.org/abstract_S0883769400051502 +https://doi.org/10.1557/S0883769400051502 +20-26 + + +ClemensBM +KungH +BarnettSA + + +Structure and Strength of Multilayers +\textbackslashtextlessp\textbackslashtextgreater Nanometer-scale multilayer materials exhibit a wealth of interesting structural and mechanical property behaviors. Physical-vapor-deposition technology allows almost unlimited freedom to choose among elements, alloys, and Compounds as layering constituents and to design and produce materials with compositional and structural periodicities approaching the atomic Scale. These materials have tremendous interface area density, approaching 10 \textbackslashtextlesssup\textbackslashtextgreater6\textbackslashtextless/sup\textbackslashtextgreater mm/mm \textbackslashtextlesssup\textbackslashtextgreater3\textbackslashtextless/sup\textbackslashtextgreater , so that a Square centimeter area of a one-micron-thick multilayer film with a bilayer period of 2 nm has an interface area of roughly 1,000 cm \textbackslashtextlesssup\textbackslashtextgreater2\textbackslashtextless/sup\textbackslashtextgreater . Hence interfacial effects can dominate multilayer structure and properties leading to unusually large strains and frequently stabilization of metastable structures. The atomic-scale layering of different materials also leads to very high hardnesses and good wear resistance. These materials are a test-bed for examination of the fundamental aspects of phase stability and for exploring mechanical strengthening mechanisms. They are also becoming increasingly interesting for applications such as hard coatings, x-ray optical elements, in microelectromechanical Systems (MEMS), and in magnetic recording media and heads. \textbackslashtextless/p\textbackslashtextgreater + + +Couret_1993 +ArticleInAPeriodical +EDP Sciences +1993 +Microscopy Microanalysis Microstructures +4 +2-3 +https://doi.org/10.1051%2Fmmm%3A0199300402-3015300 +153-170 + + +CouretA +CrestouJ +FarencS +MolenatG +ClementN +CoujouA +CaillardD + + +In situ deformation in T.E.M.: recent developments + + +cui_investigation_2017 +Book +2017 +53 +9 +http://link.springer.com/10.1007/978-3-642-35133-4 +https://doi.org/10.1007/978-3-642-35133-4 + + +CuiYinan + + +The Investigation of Plastic Behavior by Discrete Dislocation Dynamics for Single Crystal Pillar at Submicron Scale +Die vorliegende Arbeit beschaeftigt sich mit der kontrollierten Strukturierung von Oberflaechen mit Kolloid-Monolagen. Verschiedene Aspekte solcher Strukturierungen werden vorgestellt, die sich in zwei Themengebiete untergliedern lassen. Zum einen werden Methoden zur Abscheidung von solchen Kolloidmonolagen auf festen Substraten vorgestellt. Zum anderen werden mehrere Ansaetze zu lithographischen Strukturierungsverfahren basierend auf Kolloidmonolagen vorgestellt. Im ersten Themenblock werden drei Ansaetze zur zweidimensionalen Kristallisation von Kolloiden entwickelt, die sich in der Komplexitaet und Struktur der Monolagen unterscheiden. Ein einfacher Ansatz zur Kristallisation von dichtgepackten, hochgeordneten Monolagen basierend auf einer spontanen Anordnung von Kolloiden an der Luft/Wasser Grenzflaeche wird beschrieben. Der ”Monolayer to go” genannte Ansatz ist eine der einfachsten Arten, homogene Monolagen ueber grosse Flaechen und mit hoher Ordnung zu kristallisieren und kann ohne experimentellen Aufwand oder besondere Hilfsmittel einfach im Labor durchgefuehrt werden. Eine Plasmabehandlung solcher Monolagen fuehrt direkt zu nicht-dicht gepackten Monolagen, die im zweiten Teil zur Erzeugung komplexer metallischer Nanopartikel verwendet werden. Schliesslich wird eine Methode entwickelt, um gezielt und reproduzierbar symmetrische, binaere Monolagen herzustellen. Um die Stoechioemetrie der binaeren Kristalle korrekt einzustellen, muss der Bruchteil der Kolloide an der Grenzflaeche fuer alle verschiedenen verwendeten Kolloiddispersionen einzeln aus den Isothermen eines Langmuir-Trogs bestimmt werden. Im zweiten Teil der Arbeit werden lithographische Verfahren basierend auf Kolloid-Monolagen beschrieben. Drei Ansaetze werden verfolgt. Aus homogenen, dicht-gepackten Monolagen werden eingebettete Dreicks-Nanostrukturen mittels eines template-stripping Prozesses hergestellt. Diese koennen als extrem robuste, wiederverwendbare Sensoren und als Substrate zur Strukturierung von Lipid-Doppelschichtmembranen mit Nanometer-Dimensionen verwendet werden. Desweiteren werden zwei Prozesse beschrieben, um aus nicht-dicht gepackten Monolagen dimere Hoernchenstrukturen herzustellen. Solche komplexen metallischen Nanostrukturen zeichnen sich durch interessante optische Eigenschaften aus. Durch den geringen Abstand der zwei Hoernchen in den dimeren Strukturen laesst sich eine Plasmonenhybridisierung beobachten. Letztlich werden Metallkomplrx-haltige Monolagen in einem nicht-konventionellen Verfahren verwendet, um metallische Nanostrukturen durch kontrolliertes Verbrennen der organischen Bestandteile der Kolloide zu erhalten. + + +Damadam_2017 +ArticleInAPeriodical +Springer Science and Business Media LLC +2017 +oct +Journal of Materials Science +53 +8 +https://doi.org/10.1007%2Fs10853-017-1704-3 +5604-5617 + + +DamadamMohsen +ShaoShuai +AyoubGeorges +ZbibHusseinM + + +Recent advances in modeling of interfaces and mechanical behavior of multilayer metallic/ceramic composites + + +Daw_1984 +ArticleInAPeriodical +American Physical Society (APS) +1984 +jun +Physical Review B +29 +12 +https://doi.org/10.1103%2Fphysrevb.29.6443 +6443-6453 + + +DawMurrayS +BaskesMI + + +Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals + + +daw_embedded-atom_1984 +ArticleInAPeriodical +1984 +Physical Review B +29 +12 +https://doi.org/10.1103/PhysRevB.29.6443 +6443-6453 + + +DawMurrayS +BaskesMI + + +Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals +We develop the embedded-atom method Phys. Rev. Lett. 50 1285 (1983), based on density-functional theory, as a new means of calculating ground-state properties of realistic metal systems. We derive an expression for the total energy of a metal using the embedding energy from which we obtain several ground-state properties, such as the lattice constant, elastic constants, sublimation energy, and vacancy-formation energy. We obtain the embedding energy and accompanying pair potentials semiempirically for Ni and Pd, and use these to treat several problems: surface energy and relaxation of the (100), (110), and (111) faces; properties of H in bulk metal (H migration, binding of H to vacancies, and lattice expansion in the hydride phase); binding site and adsorption energy of hydrogen on (100), (110), and (111) surfaces; and lastly, fracture of Ni and the effects of hydrogen on the fracture. We emphasize problems with hydrogen and with surfaces because none of these can be treated with pair potentials. The agreement with experiment, the applicability to practical problems, and the simplicity of the technique make it an effective tool for atomistic studies of defects in metals. + + +dehm_overview_2018 +ArticleInAPeriodical +2018 +Acta Materialia +142 +https://doi.org/10.1016/j.actamat.2017.06.019 +248-282 + + +DehmG +JayaBN +RaghavanR +KirchlechnerC + + +Overview on micro- and nanomechanical testing: New insights in interface plasticity and fracture at small length scales +Micro- and nanomechanical testing has seen a rapid development over the last decade with miniaturized test rigs and MEMS-based devices providing access to the mechanical properties and performance of materials from the micrometer down to the tenths of nanometer length scale. In this overview, we summarize firstly the different testing concepts with excursions into recent imaging and diffraction developments, which turn micro- and nanomechanical testing into “quantitative mechanical microscopy” by resolving the underlying material physics and simultaneously providing mechanical properties. A special focus is laid on the pitfalls of micro-compression testing with its stringent boundary conditions often hampering reliable experiments. Additionally, the challenges of instrumented micro- and nanomechanical testing at elevated temperature are summarized. From the wide variety of research topics employing micro- and nanomechanical testing of materials we focus here on miniaturized samples and test rigs and provide three examples to elucidate the state-of-the-art of the field: (i) probing the “strength” of individual grain boundaries in metals, (ii) temperature dependent deformation mechanisms in metallic nanolayered and -alloyed structures, and (iii) the prospects and challenges of fracture studies employing micro- and nanomechanical testing of brittle and ductile monolithic materials, and materials containing interfaces. Proven concepts and new endeavors are reported for the topics discussed in this overview. + + +Demkowicz_2011 +ArticleInAPeriodical +Elsevier BV +2011 +dec +Acta Materialia +59 +20 +https://doi.org/10.1016%2Fj.actamat.2011.09.004 +7744-7756 + + +DemkowiczMJ +ThillyL + + +Structure, shear resistance and interaction with point defects of interfaces in Cu–Nb nanocomposites synthesized by severe plastic deformation + + +deng_coarse-grained_2013 +ArticleInAPeriodical +2013 +International Journal for Multiscale Computational Engineering +11 +3 +https://doi.org/10.1615/IntJMultCompEng.2013005442 +227-237 + + +DengQian +ChenYouping + + +A Coarse-grained atomistic method for 3D dynamic fracture simulation +In this work, a new coarse-grained (CG) method is presented. The new method combines an atomistic formulation of balance equations and a modified finite element method. Through three numerical examples, we demonstrate that the new method is able to predict the dynamic fracture behavior of crystalline materials. First, the stress wave propagation is simulated through the CG method and the stress response is found to be identical with that of the corresponding atomic-level molecular dynamics (MD) simulation. Then, three-dimensional dynamic crack propagation in a notched thin film under tension is simulated through both CG and MD simulations. Simulation results show that not only the crack propagation paths but also the local and average stresses calculated from CG simulations agree well with that from the corresponding MD simulations. Most importantly, although a large number of degrees of freedoms have been eliminated, the CG models capture the atomic-scale phenomenon such as the dislocation emission and migration accompanied with the crack propagation. In addition, through CG simulations of a plate under impact lading, the CG method is demonstrated to be able to simulate both stable crack propagation problems and the fragmentations of materials under high-strain-rate dynamic loading. + + +Dewald_2006 +ArticleInAPeriodical +IOP Publishing +2006 +apr +Modelling and Simulation in Materials Science and Engineering +14 +3 +https://doi.org/10.1088%2F0965-0393%2F14%2F3%2F011 +497-514 + + +DewaldM +CurtinWA + + +Analysis and minimization of dislocation interactions with atomistic/continuum interfaces + + +diard_evaluation_2005 +ArticleInAPeriodical +2005 +International Journal of Plasticity +21 +4 +https://doi.org/10.1016/j.ijplas.2004.05.017 +691-722 + + +DiardO +LeclercqS +RousselierG +CailletaudG + + +Evaluation of finite element based analysis of 3D multicrystalline aggregates plasticity Application to crystal plasticity model identification and the study of stress and strain fields near grain boundaries +Plastic heterogeneities of hexagonal close-packed (HCP) materials are numerically investigated at the grain level. Intensive use of parallel Finite Elements computations enables us to study micro-plasticity of realistic 3D multicrystalline aggregates, including, macroscopic mechanical responses but also average responses in each grain and particularly local stress and strain fields. This paper focuses on three applications of this simulation method. The first part of this paper is devoted to a fine analysis of micro-plasticity of HCP materials. Intergranular but also intragranular stress and strain heterogeneities are described and micro-plasticity patterns are displayed throughout the 3D microstructures. A special attention is paid to the sensitivity of simulations with respect to the mesh discretization, the element interpolation and the geometrical representation of grain boundaries, in terms of macroscopic and local responses. Later, a simplified homogenization method is evaluated, regarding results of the first part. Afterwards, this method is applied with a zirconium alloy to identify a set of coefficients for a single crystal plasticity model. Finally, in order to provide critical information for intergranular damage phenomena (reported in literature for zirconium alloys), the third part provides a statistical analysis of over-stresses at grain boundaries. © 2004 Elsevier Ltd. All rights reserved. + + +dikken:hal-01572509 +Misc +2017 +August +https://hal.archives-ouvertes.fr/hal-01572509 + + +DikkenRobbert-Jan +Khajeh SalehaniMohsen + + +Edge dislocation impingement on interfaces between dissimilar metals +working paper or preprint + + +ding_modeling_2015 +ArticleInAPeriodical +2015 +Advances in Materials Science and Engineering +2015 +May +https://doi.org/10.1155/2015/639519 + + +DingZhigang +LiShuang +LiuWei +ZhaoYonghao + + +Modeling of Stacking Fault Energy in Hexagonal-Close-Packed Metals +The deformation of metals is known to be largely affected by their stacking fault energies (SFEs). In the review, we examine the theoretical background of three normally used models, supercell model, Ising model, and bond orientation model, for the calculation of SFE of hexagonal-close-packed (hcp) metals and their alloys. To predict the nature of slip in nanocrystalline metals, we further review the generalized stacking fault (GSF) energy curves in hcp metals and alloys. We conclude by discussing the outstanding challenges in the modeling of SFE and GSF energy for studying the mechanical properties of metals. + + +Dodaran_2019 +ArticleInAPeriodical +Elsevier BV +2019 +jun +Acta Materialia +171 +https://doi.org/10.1016%2Fj.actamat.2019.04.016 +92-107 + + +DodaranM +WangJ +ChenY +MengWJ +ShaoS + + +Energetic, structural and mechanical properties of terraced interfaces + + +Dupraz_2019 +ArticleInAPeriodical +Elsevier BV +2019 +aug +Acta Materialia +174 +https://doi.org/10.1016%2Fj.actamat.2019.05.025 +16-28 + + +DuprazMaxime +RaoSatishI +SwygenhovenHelenaVan + + +Large scale 3-dimensional atomistic simulations of screw dislocations interacting with coherent twin boundaries in Al, Cu and Ni under uniaxial and multiaxial loading conditions + + +Erel_2017a +ArticleInAPeriodical +Informa UK Limited +2017 +aug +Philosophical Magazine +97 +32 +https://doi.org/10.1080%2F14786435.2017.1361555 +2947-2970 + + +ErelC +PoG +GhoniemN + + +Dependence of hardening and saturation stress in persistent slip bands on strain amplitude during cyclic fatigue loading + + +Erel_2017 +ArticleInAPeriodical +Elsevier BV +2017 +dec +Computational Materials Science +140 +https://doi.org/10.1016%2Fj.commatsci.2017.07.043 +32-46 + + +ErelCan +PoGiacomo +CrosbyTamer +GhoniemNasr + + +Generation and interaction mechanisms of prismatic dislocation loops in FCC metals + + +eringen1999microcontinuum +Book +New York, NY +Springer New York +1999 + + +EringenA + + +Microcontinuum Field Theories : I. Foundations and Solids + + +eslami_study_2013 +ArticleInAPeriodical +2013 +August +Materials Science and Technology +29 +8 +http://www.tandfonline.com/doi/full/10.1179/1743284713Y.0000000246 +https://doi.org/10.1179/1743284713Y.0000000246 +1000-1005 + + +EslamiAH +ZebarjadSMojtaba +MoshksarMM + + +Study on mechanical and magnetic properties of Cu/Ni multilayer composite fabricated by accumulative roll bonding process +AbstractAccumulative roll bonding (ARB) has been used as a severe plastic deformation process for the production of high strength materials. In the current research, multilayered copper/nickel composites were produced by the ARB process using nickel and copper strips. Tensile and magnetic behaviours of produced composites were investigated by universal tensile machine and magnetic device detector (vibrating sample magnetometers) respectively. It was observed that as passes of ARB proceeded, nickel layers were necked and fractured gradually. After five roll bonding passes, a multilayer copper/nickel composite including homogeneously distributed fragmented nickel layers in the copper matrix was achieved. Magnetic and mechanical properties of these composites were studied within different stages of the ARB process. With increasing strain during ARB passes, strength, microhardness and elongation of these composites increased. Enhancement of the strength is higher than the tensile strength of copper/copper mul... + + +Evans_1985 +ArticleInAPeriodical +AIP Publishing +1985 +oct +The Journal of Chemical Physics +83 +8 +https://doi.org/10.1063%2F1.449071 +4069-4074 + + +EvansDJ +HolianBL + + +The Nose–Hoover thermostat + + +Faken_1994 +ArticleInAPeriodical +Elsevier BV +1994 +mar +Computational Materials Science +2 +2 +https://doi.org/10.1016%2F0927-0256%2894%2990109-0 +279-286 + + +FakenDaniel +JónssonHannes + + +Systematic analysis of local atomic structure combined with 3D computer graphics + + +fan_simulation_2017 +ArticleInAPeriodical +2017 +Engineering Fracture Mechanics +170 +https://doi.org/10.1016/j.engfracmech.2016.11.035 +87-106 + + +FanJinghong +StewartRoss +XuTaolong + + +Simulation accuracy of crack-tip parameters with extended GP methods +The success in using the GP, short for the generalized particle dynamics method (Fan, 2009), with the cohesive zone method (CZM) to bridge crack propagation at the atomistic and mesoscopic scale (Xu et al., 2016) brings more attention to its central issue: simulation accuracy of crack-tip parameters. This issue is addressed in this work by an extension of the GP method in which finite element (FE) nodes are connected with the outermost particles, thus it can reduce artificial effects on the most interesting atomic regions to obtain accurate crack-tip parameters. The accuracy of the XGP, short for this extended GP method, is confirmed by comparisons of simulation results with classic analytical solutions of an edge-crack and a central cylindrical hole in a two dimensional plate. After developing a series of models from 60 nm to 5 μm, used in an asymptotic analysis for model size effect, it is applied to the atomistic crack-tip simulation of a Mode-I edge crack of iron under plane strain condition. Results show that there exists a problem-dependent critical model size, LCR, above which may not be necessary under a given error tolerance; below which the simulation result is inaccurate in underestimating crack-tip displacement, the range of the traction-separation (TS) curve and the critical energy release rate GIC and overestimating the initiation strain for the crack-tip BCC to FCC phase transformation. + + +farkas_interatomic_1994 +ArticleInAPeriodical +1994 +Modelling and Simulation in Materials Science and Engineering +2 +975 + + +FarkasDiana + + +Interatomic potentials for Ti-Al with and without angular forces + + +farkas_modelling_1994 +ArticleInAPeriodical +1994 + + +FarkasDiana +JonesChris + + +Modelling and Simulation in Materials Science and Engineering Related content Interatomic potentials for Ti-Al with and without angular forces Interatomic potentials for Ti-AI with and without angular forces + + +feyel_multilevel_2003 +ArticleInAPeriodical +2003 +Computer Methods in Applied Mechanics and Engineering +192 +28-30 +https://doi.org/10.1016/S0045-7825(03)00348-7 +3233-3244 + + +FeyelFr??d??ric + + +A multilevel finite element method (FE2) to describe the response of highly non-linear structures using generalized continua +A general method called FE2 has been introduced which consists in describing the behavior of heterogeneous structures using a multiscale finite element model. Instead of trying to build differential systems to establish a stress-strain relation at the macroscale, a finite element computation of the representative volume element is carried out simultaneously. Doing so does not require any constitutive equations to be written at the macroscopic scale: all non-linearities come directly from the microscale. In this paper, we describe how this method can be used in the context of generalized continua. For such continua, constitutive equations are very difficult to write, and a new set of material is difficult to fit to experimental data. The use of FE2 models bypasses this problem because no analytical equation is needed at the macroscale. An academic application is presented to show that generalized continua are necessary when the size of the heterogeneities increases, and that FE2 models behave well compared to a reference solution. ?? 2003 Elsevier B.V. All rights reserved. + + +fleischer_cross_1959 +ArticleInAPeriodical +1959 +February +Acta Metallurgica +7 +2 +https://www.sciencedirect.com/science/article/pii/0001616059901221 +https://doi.org/10.1016/0001-6160(59)90122-1 +134-135 + + +FleischerRL + + +Cross slip of extended dislocations + + +Foecke_2003 +ArticleInAPeriodical +Springer Science and Business Media LLC +2003 +International Journal of Fracture +119/120 +4-2 +https://doi.org/10.1023%2Fa%3A1024967510917 +351-357 + + +FoeckeT +KramerDE + + +In situ TEM observations of fracture in nanolaminated metallic thin films + + +foiles_embedded-atom-method_1986 +ArticleInAPeriodical +1986 +Physical Review B +33 +12 +https://doi.org/10.1103/PhysRevB.33.7983 +7983-7991 + + +FoilesSM +BaskesMI +DawMS + + +Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys +A consistent set of embedding functions and pair interactions for use with the embedded-atom method [M.S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984)] have been determined empirically to describe the fcc metals Cu, Ag, Au, Ni, Pd, and Pt as well as alloys containing these metals. The functions are determined empirically by fitting to the sublimation energy, equilibrium lattice constant, elastic constants, and vacancy-formation energies of the pure metals and the heats of solution of the binary alloys. The validity of the functions is tested by computing a wide range of properties: the formation volume and migration energy of vacancies, the formation energy, formation volume, and migration energy of divacancies and self-interstitials, the surface energy and geometries of the low-index surfaces of the pure metals, and the segregation energy of substitutional impurities to (100) surfaces. + + +Franca_1989 +ArticleInAPeriodical +Elsevier BV +1989 +Computers & Mathematics with Applications +18 +5 +https://doi.org/10.1016%2F0898-1221%2889%2990240-x +459-466 + + +FrancaLP + + +An algorithm to compute the square root of a 3 × 3 positive definite matrix + + +fu_molecular_2016 +ArticleInAPeriodical +2016 +December +Scientific Reports +6 +1 +http://www.nature.com/articles/srep35665 +https://doi.org/10.1038/srep35665 +35665 + + +FuTao +PengXianghe +ChenXiang +WengShayuan +HuNing +LiQibin +WangZhongchang + + +Molecular dynamics simulation of nanoindentation on Cu/Ni nanotwinned multilayer films using a spherical indenter +Molecular dynamics simulation of nanoindentation on Cu/Ni nanotwinned multilayer films using a spherical indenter + + +furuhara_computer_1991 +ArticleInAPeriodical +1991 +Acta Metallurgica Et Materialia +39 +11 +https://doi.org/10.1016/0956-7151(91)90103-8 +2857-2872 + + +FuruharaT +AaronsonHI + + +Computer modeling of partially coherent B.C.C.:H.C.P. boundaries +A modeling study of partially coherent b.c.c.:h.c.p. coherent boundaries, using a computer-aided graphical technique, has been made for parallel pairs of low index planes in the presence of specified lattice orientation relationships. Three well-known lattice orientation relationships between the b.c.c. and h.c.p. phases, each of which was also slightly perturbed in various ways, were utilized. All of the planar interfaces thus formed which were based upon parallel pairs of low index planes can be described by two arrays of parallel misfit dislocations. The possibility of replacing one array of misfit dislocations with an array of structural ledges was then analyzed. In the presence of near-Burgers orientation relationships, the most probable structural ledges were found to have (1100)h.c.p.//(211)b.c.c. terraces with risers 2, 4 or 6 atomic layers high. This type of structural ledge has a Burgers vector of 1/12[111]b.c.c., which lies in the terrace plane, associated with its riser. Thus it can replace a set of a-type misfit dislocations; hence only a single set of c-type misfit dislocations is now necessary on the terrace of structural ledges. This types of structural ledge was also found to step down along the lattice invariant line in order to accommodate simultaneously the misfit normal to the terrace plane. Further, the possibility of structural ledges with (1101)h.c.p.//(110)b.c.c. terrace was also discerned in the presence of near-Potter orientation relationships. ?? 1991. + + +furuhara_interphase_1990 +ArticleInAPeriodical +1990 +Metallurgical Transactions A +21 +6 +https://doi.org/10.1007/BF02672578 +1627-1643 + + +FuruharaT +LeeHJ +MenonESK +AaronsonHI + + +Interphase boundary structures associated with diffusional phase transformations in Ti-base alloys +Interphase boundary structures generated during diffusional transformations in Ti-base alloys, especially the proeutectoid α and eutectoid reactions in a β-phase matrix, are reviewed. Partially coherent boundaries are shown to be present whether the orientation relationship between precipitate and matrix phases is rational or irrational. Usually, these structures include both misfit dislocations and growth ledges. However, grain boundary α allotriomorphs (GBA’s) do not appear to develop misfit dislocations at partially coherent boundaries. Evidently, these dislocations can be replaced by ledges which provide a strain vector in the plane of the interphase boundary. The bainite reaction in Ti-X alloys produces a mixture of eutectoid α and eutectoid intermetallic compound. Both eutectoid phases are partially coherent with the β matrix, and both grow by means of the ledge mechanism, though unlike pearlite the ledge systems of the two phases are structurally independent. Even after deformation and recrystallization, the boundaries between the eutectoid phases and the β matrix, as well as between these phases, are partially coherent. Titanium and zirconium hydrides have partially coherent interphase boundaries with respect to their β matrix. The recent observation of ledgewise growth of γ TiH with in situ high-resolution transmission electron microscopy (HRTEM) suggests that, repeated suggestions to the contrary, these hydrides do not grow by means of shear transport of Ti atoms at rates paced by hydrogen diffusion. © 1990 The Metallurgical of Society of AIME. + + +gang_role_2017 +ArticleInAPeriodical +2017 +April +Computational Materials Science +131 +https://www.sciencedirect.com/science/article/pii/S0927025617300502 +https://doi.org/10.1016/j.commatsci.2017.01.036 +21-27 + + +GangChen +ChuanJieWang +PengZhang + + +The role of interface in uniaxial tensile process of nano-scale bilayer Cu/Ni +Uniaxial tensile processes of nano-scale bilayer Cu/Ni with coherent interface (CI) and semi-coherent interface (SCI) are simulated by molecular dynamics (MD). The results show that in the deformation processes of two kind of Cu/Ni bilayer structures, dislocations nucleate from interface and the leading dislocations slipping cross the interface cause the bilayer structures getting into plastic deformation stage. The SCI leads to the strength and strain rate sensitivity (SRS) depending on the thickness of the nano-scale bilayer Cu/Ni, because of SCI hindering the dislocations slipping. However, due to the weak barriers of CI, the dislocation can cross the interface easily, which cause the independent of strength and SRS values on thickness. + + +glaessgen_modeling_2010 +ArticleInAPeriodical +2010 +51st AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference +1-21 + + +GlaessgenEH +SaetherE +HochhalterJD +YamakovV + + +Modeling Near-Crack-Tip Plasticity From Nano- to Micro-Scales +Several efforts that are aimed at understanding the plastic deformation mechanisms related to crack propagation at the nano-, meso- and micro-length scales including atomistic simulation, discrete dislocation plasticity, strain gradient plasticity and crystal plasticity are discussed. The paper focuses on discussion of newly developed methodologies and their application to understanding damage processes in aluminum and its alloys. Examination of plastic mechanisms as a function of increasing length scale illustrates increasingly complex phenomena governing plasticity. Introduction + + +gracie_adaptive_2011 +ArticleInAPeriodical +2011 +April +International Journal for Numerical Methods in Engineering +86 +4-5 +http://doi.wiley.com/10.1002/nme.3112 +https://doi.org/10.1002/nme.3112 +575-597 + + +GracieRobert +BelytschkoTed + + +An adaptive concurrent multiscale method for the dynamic simulation of dislocations + + +gracie_concurrently_2009 +ArticleInAPeriodical +2009 +April +International Journal for Numerical Methods in Engineering +78 +3 +http://doi.wiley.com/10.1002/nme.2488 +https://doi.org/10.1002/nme.2488 +354-378 + + +GracieRobert +BelytschkoTed + + +Concurrently coupled atomistic and XFEM models for dislocations and cracks + + +gracie_new_2008 +ArticleInAPeriodical +2008 +Journal of the Mechanics and Physics of Solids +56 +1 +https://doi.org/10.1016/j.jmps.2007.07.010 +200-214 + + +GracieRobert +OswaldJay +BelytschkoTed + + +On a new extended finite element method for dislocations: Core enrichment and nonlinear formulation +A recently developed finite element method for the modeling of dislocations is improved by adding enrichments in the neighborhood of the dislocation core. In this method, the dislocation is modeled by a line or surface of discontinuity in two or three dimensions. The method is applicable to nonlinear and anisotropic materials, large deformations, and complicated geometries. Two separate enrichments are considered: a discontinuous jump enrichment and a singular enrichment based on the closed-form, infinite-domain solutions for the dislocation core. Several examples are presented for dislocations constrained in layered materials in 2D and 3D to illustrate the applicability of the method to interface problems. ?? 2007 Elsevier Ltd. All rights reserved. + + +grujicic_molecular_1996 +ArticleInAPeriodical +1996 +Materials Science and Engineering A +219 +109-125 + + +GrujicicM +DangP + + +A molecular dynamics study of transformation toughening in the gamma TiAl/beta Ti-V system + + +Gu_nol__2020 +ArticleInAPeriodical +Elsevier BV +2020 +apr +Computational Materials Science +175 +https://doi.org/10.1016%2Fj.commatsci.2020.109584 +109584 + + +GuénoléJulien +NöhringWolframG +VaidAviral +HoulléFrédéric +XieZhuocheng +PrakashAruna +BitzekErik + + +Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps + + +hadian_atomistic_2016 +ArticleInAPeriodical +2016 +Physical Review B +94 +16 +https://doi.org/10.1103/PhysRevB.94.165413 +1-10 + + +HadianR +GrabowskiB +RaceCP +NeugebauerJ + + +Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries +© 2016 American Physical Society.We studied the migration behavior of mixed tilt and twist grain boundaries in the vicinity of a symmetric tilt (111) Σ7 grain boundary in aluminum. We show that these grain boundaries fall into two main categories of stepped and kinked grain boundaries around the atomically flat symmetric tilt boundary. Using these structures together with size converged molecular dynamics simulations and investigating snapshots of the boundaries during migration, we obtain an intuitive and quantitative description of the kinetic and atomistic mechanisms of the migration of general mixed grain boundaries. This description is closely related to well-known concepts in surface growth such as step and kink-flow mechanisms and allows us to derive analytical kinetic models that explain the dependence of the migration barrier on the driving force. Using this insight we are able to extract energy barrier data for the experimentally relevant case of vanishing driving forces that are not accessible from direct molecular dynamics simulations and to classify arbitrary boundaries based on their mesoscopic structures. + + +hanukah_exact_2014 +ArticleInAPeriodical +2014 +December +https://arxiv.org/abs/1412.6538 + + +HanukahEli + + +Exact integration scheme for six-node wedge element mass matrix + + +hardy_formulas_1982 +ArticleInAPeriodical +1982 +The Journal of chemical physics +76 +1 +http://scitation.aip.org/content/aip/journal/jcp/76/1/10.1063/1.442714 +https://doi.org/http://dx.doi.org/10.1063/1.442714 +622-628 + + +HardyRobertJ + + +Formulas for determining local properties in molecular dynamics simulations: Shock waves + + +hasnaoui_interaction_2004 +ArticleInAPeriodical +2004 +Acta Materialia +52 +8 +https://doi.org/10.1016/j.actamat.2004.01.018 +2251-2258 + + +HasnaouiA +DerletPM +Van SwygenhovenH + + +Interaction between dislocations and grain boundaries under an indenter - A molecular dynamics simulation +Large-scale molecular dynamics simulations of nanocrystalline Au are used to investigate the interaction between dislocations emitted under an indenter and the nearby grain boundary network. It is shown that for cases where the indenter size is smaller than the grain size, grain boundaries not only act as a sink for dislocations, but that depending on their local structure and stress distribution, they can also reflect or emit dislocations. The emission and absorption process is accompanied by local atomic activity involving atomic shuffling and free volume migration within the grain boundary region. © 2004 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. + + +Hatano_2006 +ArticleInAPeriodical +American Physical Society (APS) +2006 +jul +Physical Review B +74 +2 +https://doi.org/10.1103%2Fphysrevb.74.020102 + + +HatanoTakahiro + + +Dynamics of a dislocation bypassing an impenetrable precipitate: The Hirsch mechanism revisited + + +Himanen_2020 +ArticleInAPeriodical +Elsevier BV +2020 +feb +Computer Physics Communications +247 +https://doi.org/10.1016%2Fj.cpc.2019.106949 +106949 + + +HimanenLauri +JägerMarcOJ +MorookaEiakiV +CanovaFilippoFederici +RanawatYashasviS +GaoDavidZ +RinkePatrick +FosterAdamS + + +DScribe: Library of descriptors for machine learning in materials science + + +Hiratani_2003 +ArticleInAPeriodical +Elsevier BV +2003 +sep +International Journal of Plasticity +19 +9 +https://doi.org/10.1016%2Fs0749-6419%2802%2900016-5 +1271-1296 + + +HirataniM +ZbibHM +KhaleelMA + + +Modeling of thermally activated dislocation glide and plastic flow through local obstacles + + +Hirel_2015 +ArticleInAPeriodical +Elsevier BV +2015 +dec +Computer Physics Communications +197 +https://doi.org/10.1016%2Fj.cpc.2015.07.012 +212-219 + + +HirelPierre + + +Atomsk: A tool for manipulating and converting atomic data files + + +hirschmann_towards_2016 +ConferenceProceedings +IEEE +2016 +December +2016 IEEE 23rd International Conference on High Performance Computing Workshops (HiPCW) +http://ieeexplore.ieee.org/document/7837060/ +https://doi.org/10.1109/HiPCW.2016.027 +130-141 + + +HirschmannSteffen +PflugerDirk +GlassColinW + + +Towards Understanding Optimal Load-Balancing of Heterogeneous Short-Range Molecular Dynamics +For heterogeneous dynamic short-range molecular dynamics simulations it is critical to employ suitable load-balancing methods to minimize the time to solution. However, designing and parametrizing the optimal load-balancing method is a complex task, depending on detailed properties of the simulation scenario.The main challenge in balancing the load of molecular dynamics simulations is the extreme difference in load density for scenarios with heterogeneous particle density, which can easily reach 4-6 orders of magnitude. Therefore, heterogeneity is deemed to be a relevant property and a suitable metric to reliably quantifying heterogeneity is formulated. This metric, which is based on binning particles and evaluating statistical moments, is then applied to example scenarios and correlated to the performance of five load balancing methodologies. Furthermore, how rapidly the load varies over time will determine how long the benefits of a specific partitioning are expected to last. We deem this to be another relevant property, the dynamics, and introduce corresponding metrics. The results indicate that these metric are useful to differentiate between scenarios and facilitate reasoning over the complex relationship between particle simulation scenarios and optimal load balancing methods. This work is a first step towards understanding this relationship, while introducing key concepts we regard as a crucial for this understanding. + + +Hoagland_2004 +ArticleInAPeriodical +Elsevier BV +2004 +mar +Scripta Materialia +50 +6 +https://doi.org/10.1016%2Fj.scriptamat.2003.11.059 +775-779 + + +HoaglandRG +KurtzRJ +HenagerCH + + +Slip resistance of interfaces and the strength of metallic multilayer composites + + +hoagland_strengthening_2002 +ArticleInAPeriodical +2002 +March +Philosophical Magazine A +82 +4 +http://www.tandfonline.com/doi/abs/10.1080/01418610208243194 +https://doi.org/10.1080/01418610208243194 +643-664 + + +HoaglandRG +MitchellTE +HirthJP +KungH + + +On the strengthening effects of interfaces in multilayer fcc metallic composites +Abstract The slip behaviour in coherent and semicoherent metallic bilayer composites is examined by atomic simulation in the Cu/Ni and Cu/Ag systems. The coherent interface in Cu/Ni, although energetically unfavourable relative to the semicoherent interface in thick layers, reveals several interesting phenomena. Linear elastic predictions of lattice strains to achieve coherency (removing the 2.7% lattice mismatch) are found not to satisfy equilibrium. The cause is nonlinearity in the elastic response. The application of stresses needed for glide dislocations to cross the interface or to escape from the interface exacerbates the nonlinearities in the elastic response of the system. Koehler forces, arising from elastic mismatch, are in some cases observed to have the wrong sign relative to linear elastic predictions. Core structures of misfit dislocations in semicoherent interfaces are observed to be quite different in the cube-on-cube oriented Cu/Ni and Cu/Ag systems with interfaces parallel to (010). In t... + + +hoover_large-scale_1990 +ArticleInAPeriodical +1990 +November +Physical Review A +42 +10 +https://link.aps.org/doi/10.1103/PhysRevA.42.5844 +https://doi.org/10.1103/PhysRevA.42.5844 +5844-5853 + + +HooverWilliamG +De GrootAnthonyJ +HooverCarolG +StowersIrvingF +KawaiToshio +HolianBradLee +BokuTaisuke +IharaSigeo +BelakJ + + +Large-scale elastic-plastic indentation simulations via nonequilibrium molecular dynamics + + +huang_elastic_1970 +ArticleInAPeriodical +1970 +Journal of Applied Physics +41 +13 +https://doi.org/10.1063/1.1658641 +5175-5179 + + +HuangWen +MuraT + + +Elastic fields and energies of a circular edge disclination and a straight screw disclination + + +Hunter_2017 +ArticleInAPeriodical +Springer Science and Business Media LLC +2017 +dec +Journal of Materials Science +53 +8 +https://doi.org/10.1007%2Fs10853-017-1844-5 +5584-5603 + + +HunterAbigail +LeuBrandon +BeyerleinIreneJ + + +A review of slip transfer: applications of mesoscale techniques + + +iacobellis_comparison_2013 +ArticleInAPeriodical +2013 +Journal of Applied Mechanics +80 +5 +http://appliedmechanics.asmedigitalcollection.asme.org/article.aspx?doi=10.1115/1.4023477 +https://doi.org/10.1115/1.4023477 +051003 + + +IacobellisVincent +BehdinanKamran + + +Comparison of Concurrent Multiscale Methods in the Application of Fracture in Nickel +This paper presents a study of fracture in nickel using multiscale modeling. A comparison of six concurrent multiscale methods was performed in their application to a common problem using a common framework in order to evaluate each method relative to each other. Each method was compared in both a quasi-static case of crack tip deformation as well as a dynamic case in the study of crack growth. Each method was compared to the fully atomistic model with similarities and differences between the methods noted and reasons for these provided. The results showed a distinct difference between direct and handshake coupling methods. In general, for the quasi-static case, the direct coupling methods took longer to run compared to the handshake coupling methods but had less error with respect to displacement and energy. In the dynamic case, the handshake methods took longer to run, but had reduced error most notably when wave dissipation at the atomistic/continuum region was an issue. Comparing each method under common conditions showed that many similarities exist between each method that may be hidden by their original formulation. The comparison also showed the dependency on the application as well as the simulation techniques used in determining the performance of each method. + + +imrich_differences_2014 +ArticleInAPeriodical +2014 +July +Acta Materialia +73 +https://www.sciencedirect.com/science/article/pii/S1359645414002730 +https://doi.org/10.1016/J.ACTAMAT.2014.04.022 +240-250 + + +ImrichPeterJ +KirchlechnerChristoph +MotzChristian +DehmGerhard + + +Differences in deformation behavior of bicrystalline Cu micropillars containing a twin boundary or a large-angle grain boundary +Micrometer-sized compression pillars containing a grain boundary are investigated to better understand under which conditions grain boundaries have a strengthening effect. The compression experiments were performed on focused ion beam fabricated micrometer-sized bicrystalline Cu pillars including either a large-angle grain boundary (LAGB) or a coherent twin boundary (CTB) parallel to the compression axis and additionally on single-crystalline reference samples. Pillars containing a LAGB show increased strength, stronger hardening and smaller load drops compared to single crystals and exhibit a bent boundary and pillar shape. Samples with a CTB show no major difference in stress–strain data compared to the corresponding single-crystalline samples. This is due to the special orientation and symmetry of the twin boundary and is reflected in a characteristic pillar shape after deformation. The experimental findings can be related to the dislocation–boundary interactions at the different grain boundaries and are compared with three-dimensional discrete dislocation dynamics simulations. + + +Jian_2020 +ArticleInAPeriodical +IOP Publishing +2020 +apr +Modelling and Simulation in Materials Science and Engineering +28 +4 +https://doi.org/10.1088%2F1361-651x%2Fab8358 +045004 + + +JianWu-Rong +ZhangMin +XuShuozhi +BeyerleinIreneJ + + +Atomistic simulations of dynamics of an edge dislocation and its interaction with a void in copper: a comparative study + + +Kacher_2019 +ArticleInAPeriodical +Elsevier BV +2019 +jun +Current Opinion in Solid State and Materials Science +23 +3 +https://doi.org/10.1016%2Fj.cossms.2019.03.003 +117-128 + + +KacherJosh +ZhuTing +PierronOlivier +SpearotDouglasE + + +Integrating in situ TEM experiments and atomistic simulations for defect mechanics + + +kanani_stacking_2016 +ArticleInAPeriodical +2016 +Acta Materialia +106 +https://doi.org/10.1016/j.actamat.2015.11.047 +208-218 + + +KananiM +HartmaierA +JanischR + + +Stacking fault based analysis of shear mechanisms at interfaces in lamellar TiAl alloys +The interfaces in lamellar TiAl alloys have a strong influence on the strength and deformability of the microstructure. It is widely accepted that their number and spacing can be used to tune these properties. However, the results of molecular dynamics simulations of sliding at γ/γ interfaces in lamellar TiAl alloys presented here suggest that important factors, namely the sequence of different interface types as well as the orientation of in-plane directions with respect to the loading axis, have to be included into meso-scale models. Simulations of bicrystal shear show significant differences in the deformation behavior of the different interfaces, as well as pronounced in-plane anisotropy of the shear strength of the individual interfaces. The critical stresses derived from bicrystal shear simulations are of the same order of magnitude as the one for nucleation and motion of twins in a γ-single crystal, showing that these mechanisms are competitive. In total four different deformation mechanisms, interface migration, twin nucleation and migration, dislocation nucleation, and rigid grain boundary sliding are observed. Their occurrence can be understood based on a multilayer generalized stacking fault energy analysis. This link between physical properties, geometry and deformation mechanism can provide guidelines for future alloy development. + + +kaneko_vickers_2005 +ArticleInAPeriodical +2005 +June +Journal of Materials Science +40 +12 +http://link.springer.com/10.1007/s10853-005-2690-4 +https://doi.org/10.1007/s10853-005-2690-4 +3231-3236 + + +KanekoY +MizutaY +NishijimaY +HashimotoS + + +Vickers hardness and deformation of Ni/Cu nano-multilayers electrodeposited on copper substrates + + +Kim_2014 +ArticleInAPeriodical +Elsevier BV +2014 +feb +Journal of the Mechanics and Physics of Solids +63 +https://doi.org/10.1016%2Fj.jmps.2013.10.001 +94-112 + + +KimWK +LuskinM +PerezD +VoterAF +TadmorEB + + +Hyper-QC: An accelerated finite-temperature quasicontinuum method using hyperdynamics + + +kim_modified_2006 +ArticleInAPeriodical +2006 +Physical Review B - Condensed Matter and Materials Physics +74 +1 +https://doi.org/10.1103/PhysRevB.74.014101 + + +KimYoungMin +LeeByeongJoo +BaskesMI + + +Modified embedded-atom method interatomic potentials for Ti and Zr +Semiempirical interatomic potentials for hcp elements, Ti and Zr, have been developed based on the MEAM ?modified embedded-atom method? formalism. The new potentials do not cause the stability problem previ- ously reported in MEAM for hcp elements, and describe wide range of physical properties ?bulk properties, point defect properties, planar defect properties, and thermal properties? of pure Ti and Zr, in good agreement with experimental information. The applicability of the potentials to atomistic approaches for investigation of various materials behavior ?slip, irradiation, amorphous behavior, etc.? in Ti or Zr-based alloys is demonstrated by showing that the related material properties are correctly reproduced using the present potentials and that the potentials can be easily extended to multicomponent systems. + + +kim_plastic_2000 +ArticleInAPeriodical +2000 +Acta Materialia +48 +2 +https://doi.org/10.1016/S1359-6454(99)00353-5 +493-504 + + +KimHS +EstrinY +BushMB + + +Plastic deformation behaviour of fine-grained materials +A phase mixture model in which a polycrystalline material is regarded as a mixture of a crystalline phase and a grain-boundary phase is presented. The model aims to describe the plastic deformation behaviour of fine-grained materials. The mechanical properties of the crystalline phase are modelled using unified viscoplastic constitutive relations, which take dislocation density evolution and diffusion creep into account. The total strain rate of a crystallite is calculated by summation of the contributions of dislocation, boundary diffusion and lattice diffusion mechanisms. The deformation mechanism for the grain-boundary phase is modelled as a diffusional flow of matter through the grain boundary. Using a simple rule of mixtures, the grain size dependence of the overall plastic deformation behaviour of the material is analysed. Rate effects are also investigated. The results of the calculations are compared with previously published experimental data. + + +Koyama_2020 +ArticleInAPeriodical +American Association for the Advancement of Science (AAAS) +2020 +jun +Science Advances +6 +23 +https://doi.org/10.1126%2Fsciadv.aaz1187 +eaaz1187 + + +KoyamaMotomichi +Taheri-MousaviSeyedehMohadeseh +YanHaoxue +KimJinwoo +CameronBenjaminClive +Moeini-ArdakaniSeyedSina +LiJu +TasanCemalCem + + +Origin of micrometer-scale dislocation motion during hydrogen desorption + + +Kramer_2002 +ArticleInAPeriodical +Informa UK Limited +2002 +nov +Philosophical Magazine A +82 +17-18 +https://doi.org/10.1080%2F01418610208240448 +3375-3381 + + +KramerDE +FoeckeT + + +Transmission electron microscopy observations of deformation and fracture in nanolaminated Cu-Ni thin films + + +kumar_m_d_german_c_f_shih_engineering_1981 +ArticleInAPeriodical +1981 + + +Kumar M D German C F ShihAuthorsV + + +An Engineering Approach for Elastic-Plastic Fracture Analysis +(415) 965,4081 There is no charge for reports requested by EPRI member utilities and affiliates, contributing nonmembers, U.S, utility associations, U.S. government agencies (federal, state, and local), media, and foreign organizations with which EPRI has an information exchange agreement. On request, RRC will send a catalog of EPRI reports. + + +lesar_introduction_2013 +Book +2013 +www.cambridge.org/9780521845878 +https://doi.org/10.1017/CBO9781139033398 + + +LesarRichard + + +Introduction to Computational Materials Science: Fundamentals to Applications +Emphasizing essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behavior. All the key topics are covered, from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. • Examines modeling materials across a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. • Presents detailed, accessible explanations of the fundamental equations underpinning mate- rials modeling, and includes a full chapter summarizing essential mathematical background. • Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide all the background necessary to fully engage with the fundamentals of computational modeling. • Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online to give students the hands-on experience they need. + + +Li_2010 +ArticleInAPeriodical +Elsevier BV +2010 +aug +Scripta Materialia +63 +4 +https://doi.org/10.1016%2Fj.scriptamat.2010.04.005 +363-366 + + +LiNan +WangJ +HuangJY +MisraA +ZhangX + + +In situ TEM observations of room temperature dislocation climb at interfaces in nanolayered Al/Nb composites + + +Li_2019 +ArticleInAPeriodical +Cambridge University Press (CUP) +2019 +apr +Journal of Materials Research +34 +13 +https://doi.org/10.1557%2Fjmr.2019.69 +2306-2314 + + +LiYang +FanZhaochuan +LiWeixuan +McDowellDavidL +ChenYouping + + +A multiscale study of misfit dislocations in PbTe/PbSe(001) heteroepitaxy + + +li_direct_2012 +ArticleInAPeriodical +2012 +October +Microscopy and Microanalysis +18 +05 +http://www.journals.cambridge.org/abstract_S143192761200133X +https://doi.org/10.1017/S143192761200133X +1155-1162 + + +LiNan +WangJian +MisraAmit +HuangJianYu + + +Direct Observations of Confined Layer Slip in Cu/Nb Multilayers +\textbackslashtextlessdiv class=”abstract” data-abstract-type=”normal”\textbackslashtextgreater \textbackslashtextlessp\textbackslashtextgreater \textbackslashtextlessspan class=’italic’\textbackslashtextgreaterIn situ\textbackslashtextless/span\textbackslashtextgreater nanoindentation of a 30 nm Cu/20 nm Nb multilayer film in a transmission electron microscope revealed confined layer slip as the dominant deformation mechanism. Dislocations were observed to nucleate from the Cu-Nb interfaces in both layers. Dislocation glide was confined by interfaces to occur within each layer, without transmission across interfaces. Cu and Nb layers co-deformed to large plastic strains without cracking. These microscopy observations provide insights in the unit mechanisms of deformation, work hardening, and recovery in nanoscale metallic multilayers.\textbackslashtextless/p\textbackslashtextgreater \textbackslashtextless/div\textbackslashtextgreater + + +li_dislocation_2010 +ArticleInAPeriodical +2010 +April +Nature +464 +7290 +http://www.nature.com/articles/nature08929 +https://doi.org/10.1038/nature08929 +877-880 + + +LiXiaoyan +WeiYujie +LuLei +LuKe +GaoHuajian + + +Dislocation nucleation governed softening and maximum strength in nano-twinned metals + + +lin_measuring_2016 +ArticleInAPeriodical +2016 +Nature Materials +15 +11 +http://www.nature.com/doifinder/10.1038/nmat4715 +https://doi.org/10.1038/nmat4715 +1172-1176 + + +LinNeilYC +BierbaumMatthew +SchallPeter +SethnaJamesP +CohenItai + + +Measuring nonlinear stresses generated by defects in 3D colloidal crystals +The mechanical, structural and functional properties of crystals are determined by their defects1, 2, 3, 4, and the distribution of stresses surrounding these defects has broad implications for the understanding of transport phenomena. When the defect density rises to levels routinely found in real-world materials, transport is governed by local stresses that are predominantly nonlinear1, 5, 6, 7, 8. Such stress fields however, cannot be measured using conventional bulk and local measurement techniques. Here, we report direct and spatially resolved experimental measurements of the nonlinear stresses surrounding colloidal crystalline defect cores, and show that the stresses at vacancy cores generate attractive interactions between them. We also directly visualize the softening of crystalline regions surrounding dislocation cores, and find that stress fluctuations in quiescent polycrystals are uniformly distributed rather than localized at grain boundaries, as is the case in strained atomic polycrystals. Nonlinear stress measurements have important implications for strain hardening9, yield1, 5 and fatigue10. + + +li_role_2018 +ArticleInAPeriodical +2018 +Applied Surface Science +433 +https://doi.org/10.1016/j.apsusc.2017.10.002 +957-962 + + +LiYi +ZhouQing +ZhangShuang +HuangPing +XuKewei +WangFei +LuTianjian + + +On the role of weak interface in crack blunting process in nanoscale layered composites +Heterointerface in a nanoscale metallic layered composite could improve its crack resistance. However, the influence of metallic interface structures on crack propagation has not been well understood at atomic scale. By using the method of molecular dynamics (MD) simulation, the crack propagation behavior in Cu-Nb bilayer is compared with that in Cu-Ni bilayer. We find that the weak Cu-Nb interface plays an important role in hindering crack propagation in two ways: (i) dislocation nucleation at the interface releases stress concentration for the crack to propagate; (ii) the easily sheared weak incoherent interface blunts the crack tip. The results are helpful for understanding the interface structure dependent crack resistance of nanoscale bicrystal interfaces. + + +Liu_2018 +ArticleInAPeriodical +Elsevier BV +2018 +nov +Extreme Mechanics Letters +25 +https://doi.org/10.1016%2Fj.eml.2018.10.007 +60-65 + + +LiuZ +MonclúsMA +YangLW +Castillo-RodríguezM +Molina-AldareguíaJM +LLorcaJ + + +Tensile deformation and fracture mechanisms of Cu/Nb nanolaminates studied by in situ TEM mechanical tests + + +lukas_role_2004 +ArticleInAPeriodical +2004 +Philosophical Magazine +84 +3-5 +https://doi.org/10.1080/14786430310001610339 +317-330 + + +LukášP +KunzL + + +Role of persistent slip bands in fatigue +Perhaps the most thoroughly studied feature of cyclic plasticity has been persistent slip bands (PSBs) formed in some metals during cyclic loading. The aim of this paper is to delimit the conditions for the occurrence of the PSBs and to discuss their role in the fatigue process in all its stages, that is in cyclic hardening resulting in a saturated stress-strain response, in initiation of fatigue microcracks and in propagation of fatigue cracks. The PSBs are zones of high cyclic slip activity. Therefore the cyclic stress-strain response depends on their volume fraction and on the ratio of cyclic slip activities within the PSBs to those outside the PSB. The cyclic plastic deformation within the PSBs leads to the formation of surface extrusions and intrusions along the traces of the active slip planes; fatigue microcracks start from the surface intrusions. Thus the PSBs play a crucial role in the process of crack initiation. Stage I fatigue cracks usually run along the PSBs. At very early stages of crack propagation these PSBs are formed before the cracks are initiated; later the PSBs are formed in the plastic zones ahead of the cracks. Stage II fatigue cracks often follow the PSBs on the microscopic level in the threshold region. + + +mae_instability_2002 +ArticleInAPeriodical +2002 +Modelling and Simulation in Materials Science and Engineering +10 +205-214 + + +MaeK +NobataT +IshidaH +MotoyamaS +HiwatariY + + +Instability of hcp structures in modified embedded atom method +By performing isobaric–isothermal molecular dynamics simulations for Ti we have obtained the result that the ‘modified embedded atom method’ potential creates stable structures different from the hcp structure, with a non-ideal c/a ratio that is experimentally stable. The hcp-to-bcc transformation at high temperature is reproduced. However, attempts to make the hcp structure the ground state structure, by adjusting the many-body screening function or by taking the second-nearest neighbour interactions into account, have been unsuccessful. Structural stabilities of other hcp metals have also been examined. + + +Mara_2015 +ArticleInAPeriodical +Elsevier BV +2015 +oct +Current Opinion in Solid State and Materials Science +19 +5 +https://doi.org/10.1016%2Fj.cossms.2015.04.002 +265-276 + + +MaraNathanA +BeyerleinIreneJ + + +Interface-dominant multilayers fabricated by severe plastic deformation: Stability under extreme conditions + + +Mart_nez_2008 +ArticleInAPeriodical +Elsevier BV +2008 +mar +Journal of the Mechanics and Physics of Solids +56 +3 +https://doi.org/10.1016%2Fj.jmps.2007.06.014 +869-895 + + +MartínezE +MarianJ +ArsenlisA +VictoriaM +PerladoJM + + +Atomistically informed dislocation dynamics in fcc crystals + + +mastorakos_deformation_2009 +ArticleInAPeriodical +2009 +April +Applied Physics Letters +94 +17 +http://aip.scitation.org/doi/10.1063/1.3129166 +https://doi.org/10.1063/1.3129166 +173114 + + +MastorakosIoannisN +ZbibHusseinM +BahrDavidF + + +Deformation mechanisms and strength in nanoscale multilayer metallic composites with coherent and incoherent interfaces +We investigate the deformation behavior of bimetallic and trimetallic nanoscale multilayer metallic composites under biaxial loading using molecular dynamics. Three types of structures were studied: (a) Cu–Ni fcc/fcc bilayer, (b) Cu–Nb fcc/bcc bilayer, and (c) Ni–Cu–Nb fcc/fcc/bcc trilayer. A configuration with a dislocation structure inside is generated by initially loading a perfect structure to a high strain to nucleate dislocations, then completely unloading it and loading it again. The comparison between the deformation behavior of bilayer and trilayer structures revealed that the Cu–Ni is more ductile, the Cu–Nb is stronger, and the trilayer structure exhibits both high strength and ductility. + + +mastorakos_size-dependent_2011 +ArticleInAPeriodical +2011 +May +Journal of Materials Research +26 +10 +http://www.journals.cambridge.org/abstract_S0884291411001208 +https://doi.org/10.1557/jmr.2011.120 +1179-1187 + + +MastorakosIoannisN +BellouAikaterini +BahrDavidF +ZbibHusseinM + + +Size-dependent strength in nanolaminate metallic systems +\textlessdiv class=”abstract” data-abstract-type=”normal”\textgreater\textlessp\textgreaterThe effect of layer thickness on the hardness of nanometallic material composites with both coherent and incoherent interfaces was investigated using nanoindentation. Then, atomistic simulations were performed to identify the critical deformation mechanisms and explain the macroscopic behavior of the materials under investigation. Nanocomposites of different individual layer thicknesses, ranging from 1–30 nm, were manufactured and tested in nanoindentation. The findings were compared to the stress–strain curves obtained by atomistic simulations. The results reveal the role of the individual layer thickness as the thicker structures exhibit somehow different behavior than the thinner ones. This difference is attributed to the motion of the dislocations inside the layers. However, in all cases the hybrid structure was the strongest, implying that a particular improvement to the mechanical properties of the coherent nanocomposites can be achieved by adding a body-centered cubic layer on top of a face-centered cubic bilayer.\textless/p\textgreater\textless/div\textgreater + + +matthews_defects_1975 +ArticleInAPeriodical +1975 +July +Journal of Crystal Growth +29 +3 +https://www.sciencedirect.com/science/article/pii/0022024875901712 +https://doi.org/10.1016/0022-0248(75)90171-2 +273-280 + + +MatthewsJW +BlakesleeAE + + +Defects in epitaxial multilayers: II. Dislocation pile-ups, threading dislocations, slip lines and cracks +Multilayers composed of many thin layers of GaAs and GaAs0.5P0.5 were grown on GaAs substrates by chemical vapor deposition. They were examined by optical microscopy, electron microscopy and scanning electron microscopy. Slip lines, dislocation pile-ups, threading dislocations, and cracks were found. These defects were made to relieve elastic stresses generated as a result of misfit between the multilayer taken as a whole and its substrate. The roles of dislocation pile-ups and superkinks in the propagation of dislocations through multilayers are discussed. + + +McDowell_2018 +BookSection +Springer International Publishing +2018 +nov +Mesoscale Models +https://doi.org/10.1007%2F978-3-319-94186-8_5 +195-297 + + +McDowellDavidL + + +Multiscale Modeling of Interfaces, Dislocations, and Dislocation Field Plasticity + + +mcdowell_perspective_2010 +ArticleInAPeriodical +2010 +International Journal of Plasticity +26 +9 +https://doi.org/10.1016/j.ijplas.2010.02.008 +1280-1309 + + +McDowellDavidL + + +A perspective on trends in multiscale plasticity +Research trends in metal plasticity over the past 25 years are briefly reviewed. The myriad of length scales at which phenomena involving microstructure rearrangement during plastic flow is discussed, along with key challenges. Contributions of the author’s group over the past 30 years are summarized in this context, focusing on the statistical nature of microstructure evolution and emergent multiscale behavior associated with metal plasticity, current trends and models for length scale effects, multiscale kinematics, the role of grain boundaries, and the distinction of the roles of concurrent and hierarchical multiscale modeling in the context of materials design. © 2010 Elsevier Ltd. + + +Medyanik_2009 +ArticleInAPeriodical +Elsevier BV +2009 +jun +Computational Materials Science +45 +4 +https://doi.org/10.1016%2Fj.commatsci.2009.01.013 +1129-1133 + + +MedyanikSergeyN +ShaoShuai + + +Strengthening effects of coherent interfaces in nanoscale metallic bilayers + + +mendelev_development_2016 +ArticleInAPeriodical +2016 +Journal of Chemical Physics +145 +15 +https://doi.org/10.1063/1.4964654 + + +MendelevMI +UnderwoodTL +AcklandGJ + + +Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium +New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine it. We apply a molecular dynamics method based on determination of the melting temperature of competing solid phases, and Gibbs-Helmholtz integration, and a lattice-switch Monte Carlo method: these agree on the hcp-bcc transformation temperatures to within 2 K. We were able to develop embedded atom potentials which give a good fit to either low or high temperature data, but not both. The first developed potential (Ti1) reproduces the hcp-bcc transformation and melting temperatures and is suitable for the simulation of phase transitions and bcc Ti. Two other potentials (Ti2 and Ti3) correctly describe defect properties and can be used to simulate plasticity or radiation damage in hcp Ti. The fact that a single embedded atom method potential cannot describe both low and h... + + +miller_quasicontinuum_1999 +ArticleInAPeriodical +1999 +Modelling and Simulation in Materials Science and Engineering +6 +5 +https://doi.org/10.1088/0965-0393/6/5/008 +607-638 + + +MillerR +TadmorEB +PhillipsR +OrtizM + + +Quasicontinuum simulation of fracture at the atomic scale +We study the problem of atomic scale fracture using the recently developed quasicontinuum method in which there is a systematic thinning of the atomic-level degrees of freedom in regions where they are not needed. Fracture is considered in two distinct settings. First, a study is made of cracks in single crystals, and second, we consider a crack advancing towards a grain boundary (GB) in its path. In the investigation of single crystal fracture, we evaluate the competition between simple cleavage and crack-tip dislocation emission. In addition, we examine the ability of analytic models to correctly predict fracture behaviour, and find that the existing analytical treatments are too restrictive in their treatment of nonlinearity near the crack tip. In the study of GB-crack interactions, we have found a number of interesting deformation mechanisms which attend the advance of the crack. These include the migration of the GB, the emission of dislocations from the GB, and deflection of the crack front along the GB itself. In each case, these mechanisms are rationalized on the basis of continuum mechanics arguments. + + +MISRA2006146 +BookSection +Woodhead Publishing +2006 +Nanostructure Control of Materials +http://www.sciencedirect.com/science/article/pii/B9781855739338500075 +https://doi.org/https://doi.org/10.1533/9781845691189.146 +146-176 + + +MisraA + + +HanninkRHJ +HillAJ + + +7 - Mechanical behavior of metallic nanolaminates +Publisher Summary Nanolaminate materials, also referred to as “superlattices” or “multilayers”, represent a class of composite materials that are made up of alternating nanometer-scale layers of two different materials, where the individual layer thickness may vary from a few atomic layers to a few tens of nanometers. Nanolaminates have been the subject of significant recent research worldwide due to the novel mechanical and physical properties that emerge as the individual layer thickness is reduced to nanometer-scale. Nanolaminates may be metal–metal, metal–intermetallic, metal–ceramic, ceramic–ceramic, or crystalline amorphous. This chapter focuses on the mechanical behavior of metallic nanolaminates. Besides the technological applications, metal–metal systems are studied extensively as model systems for fundamental research on the effects of nanometer length scales and the interface structures on the mechanical properties of nanolaminates. The chapter presents a brief description of the commonly used methods of synthesis, a brief overview of the strengthening mechanisms relevant to nanolaminates. It also presents experimental data on the strength as a function of bilayer period of the nanolaminates and the interpretation of these data in terms of the dislocation pile-up based Hall–Petch model. Single dislocation-based deformation models are developed to account for the increasing strength with decreasing layer thickness at length scales where the continuum Hall–Petch model is not applicable. The chapter describes atomistic modeling that predicts the limiting strength value for these nanolaminates and discusses the deformation behavior of nanolaminates subjected to large plastic strains to highlight the dislocation storage, work hardening, and texture evolution in these materials. + + +misra_length-scale-dependent_2005 +ArticleInAPeriodical +2005 +Acta Materialia +53 +18 +https://doi.org/10.1016/j.actamat.2005.06.025 +4817-4824 + + +MisraA +HirthJP +HoaglandRG + + +Length-scale-dependent deformation mechanisms in incoherent metallic multilayered composites +Nano-indentation hardness as a function of bilayer period has been measured for sputter-deposited Cu-Nb multilayers. For this face-centered cubic/body-centered cubic system with incoherent interfaces, we develop dislocation models for the multilayer flow strength as a function of length scale from greater than a micrometer to less than a nanometer. A dislocation pile-up-based Hall-Petch model is found applicable at the sub-micrometer length scales and the Hall-Petch slope is used to estimate the peak strength of the multilayers. At the few to a few tens of nanometers length scales, confined layer slip of single dislocations is treated as the operative mechanism. The effects of dislocation core spreading along the interface, interface stress and interface dislocation arrays on the confined layer slip stress are incorporated in the model to correctly predict the strength increase with decreasing layer thickness. At layer thicknesses of a few nanometers or less, the strength reaches a peak. We postulate that this peak strength is set by the interface resistance to single dislocation transmission, and calculate the transition from confined layer slip to an interface cutting mechanism. © 2005 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. + + +Moering_2015 +ArticleInAPeriodical +Elsevier BV +2015 +nov +Scripta Materialia +108 +https://doi.org/10.1016%2Fj.scriptamat.2015.06.027 +100-103 + + +MoeringJordan +MaXiaolong +ChenGuizhen +MiaoPifeng +LiGuozhong +QianGang +MathaudhuSuveen +ZhuYuntian + + +The role of shear strain on texture and microstructural gradients in low carbon steel processed by Surface Mechanical Attrition Treatment + + +narita_crack-tip_1989 +Book +1989 +30 +11 +https://doi.org/10.2320/matertrans1989.30.895 + + +NaritaNobutaka +HigashidaKenji +ToriiTakeshi + + +Crack-tip Shielding by Dislocation and Fracture Toughness in NaCl Crystals + + +N_hring_2018 +ArticleInAPeriodical +Elsevier BV +2018 +oct +Acta Materialia +158 +https://doi.org/10.1016%2Fj.actamat.2018.05.027 +95-117 + + +NöhringWolframGeorg +CurtinWA + + +Cross-slip of long dislocations in FCC solid solutions + + +nieh_hall-petch_1991 +ArticleInAPeriodical +1991 +Scripta Metallurgica et Materiala +25 +4 +https://doi.org/10.1016/0956-716X(91)90256-Z +955-958 + + +NiehTG +WadsworthJ + + +Hall-petch relation in nanocrystalline solids +It is well known that the Hall-Petch (HP) equation can describe the relationship between yield strength and grain size in conventional metal alloys [1]. The HP relation predicts that strength or hardness should increase with decreasing grain size. Recently, several studies on nanocrystalline materials have reported observations of a normal HP relation but also an inverse HP relation, that is, a hardness increase with increasing grain size [2-7]. (It is noted that nanocrystalline materials primarily consist of perfect lattices within their grains; that is, cells and subgrains are not observed within grains [8].) The purpose of the present paper is to offer an explanation for this apparent controversy. + + +nizolek_tensile_2016 +ArticleInAPeriodical +2016 +February +Applied Physics Letters +108 +5 +http://aip.scitation.org/doi/10.1063/1.4941043 +https://doi.org/10.1063/1.4941043 +051903 + + +NizolekThomas +BeyerleinIreneJ +MaraNathanA +AvalloneJaclynT +PollockTresaM + + +Tensile behavior and flow stress anisotropy of accumulative roll bonded Cu-Nb nanolaminates +The flow stress, ductility, and in-plane anisotropy are evaluated for bulk accumulative roll bonded copper-niobium nanolaminates with layer thicknesses ranging from 1.8 μm to 15 nm. Uniaxial tensile tests conducted parallel to the rolling direction and transverse direction demonstrate that ductility generally decreases with decreasing layer thickness; however, at 30 nm, both high strengths (1200 MPa) and significant ductility (8%) are achieved. The yield strength increases monotonically with decreasing layer thickness, consistent with the Hall-Petch relationship, and significant in-plane flow stress anisotropy is observed. Taylor polycrystal modeling is used to demonstrate that crystallographic texture is responsible for the in-plane anisotropy and that the effects of texture dominate even at nanoscale layer thicknesses. + + +noauthor_concurrent_nodate +BookSection + + +Concurrent Atomistic-Continuum Simulation of Defects in Polyatomic Ionic Materials + + +noauthor_ref_62.pdf_nodate +Book + + +Ref_62.pdf + + +Nos__1991 +ArticleInAPeriodical +Oxford University Press (OUP) +1991 +Progress of Theoretical Physics Supplement +103 +https://doi.org/10.1143%2Fptps.103.1 +1-46 + + +NoséShuichi + + +Constant Temperature Molecular Dynamics Methods + + +nye_geometrical_1953 +ArticleInAPeriodical +1953 +March +Acta Metallurgica +1 +2 +https://www.sciencedirect.com/science/article/pii/0001616053900546 +https://doi.org/10.1016/0001-6160(53)90054-6 +153-162 + + +NyeJF + + +Some geometrical relations in dislocated crystals +When a single crystal deforms by glide which is unevenly distributed over the glide surfaces the lattice becomes curved. The constant feature of distortion by glide on a single set of planes is that the orthogonal trajectories of the deformed glide planes (the c-axes in hexagonal metals) are straight lines. This leads to the conclusion that in polygonisation experiments on single hexagonal metal crystals the polygon walls are planes, while the glide planes are deformed into cylinders whose sections are the involutes of a single curve. The analysis explains West’s observation that the c-axes in bent crystals of corundum are straight lines. For double glide on two orthogonal sets of planes there is a complete analogy between the geometrical properties of the distorted glide planes and those of the “slip-lines” in the mathematical theory of plasticity. More general cases are discussed and formulae are derived connecting the density of dislocations with the lattice curvatures. For a three-dimensional network of dislocations the “state of dislocation” of a region is shown to be specified by a second-rank tensor, which has properties like those of a stress tensor except that it is not symmetrical. Quand un monocristal est déformé par glissement, qui nest pas uniformément distribué sur les surfaces de glissement, le réseau devient courbé. La caractéristique constante de distorsion par glissement sur un soul groupe de plans est, quo les trajectories orthogonales des plans de glissement déformes (les axes-c dans les métaux hexagonaux) sont des droites. Ceci conduit à la conclusion, que dans les essais de polygonisation sur des monocristaux des métaux hexagonaux, les faces des polygones sont planes, alors quo les plans de glissement sont déformés en des cylindres, dont les sections sont des développantes d’une seule courbe. L’analyse explique l’observation de West, quo les axes-c dans des cristaux fléchis de corindon sont des droites. Pour le glissement double sur deux groupes orthogonaux de plans il y a une analogie complète entre les propriétés géométriques des plans de glissement déformés et celles des lignes de glissement Bans la théorie mathématique de la plasticité. Des cas plus généraux sont discutés et des formules joignant la densité des dislocations aux curvaures du réseau sont déduites. Il est montré quo pour un réseau de dislocations à trois dimensions “l’état de dislocation” d’une region est spécifié par un tenseur de second rang, qui a des propriétés semblables à celles du tenseur de tension, à l’éxception du fait, qu’il n’est pas symétrique. Wenn Einkristalle durch Gleitung verformt werden, and die Gleitung sich ungleichmässig über die Gleitebenen verteilt, dann wird das Kristallgitter “verbogen.” Eine der immer wiederkehrenden Begleiterscheinungen der Verformung durch Gleitung im Fall einer einzigen Translationsebene ist, class die Orthogonal trajektorien der verformten Gleitebenen (in hexogonalen Metallen die c-Achsen) Graden sind. Daraus kann man schliessen, dass in Polygon isationsexperimenten an hexogonalen. Einkristallen die Wände der Polygone Ebenen sind, während sich die Gleitebenen zu Zylindern verformt haben, deren Schnitte die Evoluten einer einzigen Kurve sind. Diese Analyse erklärt die Beobachtung von West, dass die c-Achsen von “gebogenen” Korund Kristallen Graden sind. Im Falle einer doppelten Gleitung auf zwei auf einander senkrechten Gleitebenen besteht eine völlige Analogie zwischen den geometrischen ,Eigenschaften der verformten Gleitebenen and den “Gleitlinien” in der mathematischen Theorie der Plastizität. Allgemeine Fälle werden diskutiert und Formeln abgeleitet, die die Dichte der Versetzungen mit der Biegung des Gitters verknüpft. Es wird gezeigt, dass in einem dreidimensionalen Netzwerk von Versetzungen der “Versetzungszustand” eines Bereiches als Tensor zweiter Ordnung dargestellt werden kann, dessen Eigenschaften denen des Spannungstensors ähnlich sind, der jedoch mcht symmetrisch ist. + + +of_colorado_lumped_2010 +ArticleInAPeriodical +2010 +Introduction To Finite Element Mehtods +31.1-31.23 + + +of ColoradoUniversity + + +Lumped and Consisitent Mass Matrices + + +onat_optimized_2014 +ArticleInAPeriodical +2014 +Journal of Physics Condensed Matter +26 +3 +https://doi.org/10.1088/0953-8984/26/3/035404 + + +OnatBerk +DurukanoǧluSondan + + +An optimized interatomic potential for Cu-Ni alloys with the embedded-atom method +We have developed a semi-empirical and many-body type model potential using a modified charge density profile for Cu–Ni alloys based on the embedded-atom method (EAM) formalism with an improved optimization technique. The potential is determined by fitting to experimental and first-principles data for Cu, Ni and Cu–Ni binary compounds, such as lattice constants, cohesive energies, bulk modulus, elastic constants, diatomic bond lengths and bond energies. The generated potentials were tested by computing a variety of properties of pure elements and the alloy of Cu, Ni: the melting points, alloy mixing enthalpy, lattice specific heat, equilibrium lattice structures, vacancy formation and interstitial formation energies, and various diffusion barriers on the (100) and (111) surfaces of Cu and Ni. + + +parrinello_polymorphic_1981 +ArticleInAPeriodical +1981 +December +Journal of Applied Physics +52 +12 +http://aip.scitation.org/doi/10.1063/1.328693 +https://doi.org/10.1063/1.328693 +7182-7190 + + +ParrinelloM +RahmanA + + +Polymorphic transitions in single crystals: A new molecular dynamics method +A new Lagrangian formulation is introduced. It can be used to make molecular dynamics (MD) calculations on systems under the most general, externally applied, conditions of stress. In this formulation the MD cell shape and size can change according to dynamical equations given by this Lagrangian. This new MD technique is well suited to the study of structural transformations in solids under external stress and at finite temperature. As an example of the use of this technique we show how a single crystal of Ni behaves under uniform uniaxial compressive and tensile loads. This work confirms some of the results of static (i.e., zero temperature) calculations reported in the literature. We also show that some results regarding the stress‐strain relation obtained by static calculations are invalid at finite temperature. We find that, under compressive loading, our model of Ni shows a bifurcation in its stress‐strain relation; this bifurcation provides a link in configuration space between cubic and hexagonal c... + + +Pascuet_2019 +ArticleInAPeriodical +Elsevier BV +2019 +jun +Journal of Nuclear Materials +519 +https://doi.org/10.1016%2Fj.jnucmat.2019.04.007 +265-273 + + +PascuetMI +MonnetG +BonnyG +MartínezE +LimJJH +BurkeMG +MalerbaL + + +Solute precipitation on a screw dislocation and its effects on dislocation mobility in bcc Fe + + +Pedrazzini_2016 +ArticleInAPeriodical +Elsevier BV +2016 +aug +Materials Science and Engineering: A +672 +https://doi.org/10.1016%2Fj.msea.2016.07.007 +175-183 + + +PedrazziniS +GalanoM +AudebertF +CollinsDM +HofmannF +AbbeyB +KorsunskyAM +LieblichM +EscorialAGarcia +SmithGDW + + +Strengthening mechanisms in an Al-Fe-Cr-Ti nano-quasicrystalline alloy and composites + + +pei_tunable_2018 +ArticleInAPeriodical +2018 +Materials and Design +153 +September +https://doi.org/10.1016/j.matdes.2018.04.085 +232-241 + + +PeiZongrui +ShengHoward +ZhangXie +LiRui +SvendsenBob + + +Tunable twin stability and an accurate magnesium interatomic potential for dislocation-twin interactions +We showed that there are two variants of twin boundaries for each twin system in hexagonal close-packed materials in our previous study. In this work we further demonstrate that the mechanical stability of these two twin variants in Mg are controlled by their energies and theoretically tunable. In the second part of this work, we continue to incorporate this information of twin boundaries into a newly developed embedded-atom-method (EAM) potential for pure Mg. In addition to twins, the other important information of dislocations and stacking faults is also included, which renders our potential among one of the rare comprehensively optimized ones. Therefore our potential is supposed to be able to accurately capture the physics of not only single defect but also defect-defect interactions. The defect-defect interactions have not been adequately addressed, since modeling their long-range force fields based on density functional theory is computationally too expensive. The new potential will supply new momentum to the study of defect-defect (such as twin-dislocation) interactions and the defect-controlled mechanical properties in Mg. Our study therefore sheds light on the design of novel Mg alloys with optimized mechanical properties. + + +plimpton_fast_1995 +Book +1995 +117 +1 +http://linkinghub.elsevier.com/retrieve/pii/S002199918571039X +https://doi.org/10.1006/jcph.1995.1039 + + +PlimptonSteve + + +Fast Parallel Algorithms for Short-Range Molecular Dynamics +Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers–the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed. + + +potirniche_molecular_2006 +ArticleInAPeriodical +2006 +February +International Journal of Plasticity +22 +2 +https://www.sciencedirect.com/science/article/pii/S0749641905000458 +https://doi.org/10.1016/J.IJPLAS.2005.02.001 +257-278 + + +PotirnicheGP +HorstemeyerMF +WagnerGJ +GullettPM + + +A molecular dynamics study of void growth and coalescence in single crystal nickel +Molecular dynamics simulations using Modified Embedded Atom Method (MEAM) potentials were performed to analyze material length scale influences on damage progression of single crystal nickel. Damage evolution by void growth and coalescence was simulated at very high strain rates (108–1010/s) involving four specimen sizes ranging from ≈5000 to 170,000 atoms with the same initial void volume fraction. 3D rectangular specimens with uniform thickness were provided with one and two embedded cylindrical voids and were subjected to remote uniaxial tension at a constant strain rate. Void volume fraction evolution and the corresponding stress–strain responses were monitored as the voids grew under the increasing applied tractions. The results showed that the specimen length scale changes the dislocation pattern, the evolving void aspect ratio, and the stress–strain response. At small strain levels (0–20%), a damage evolution size scale effect can be observed from the damage-strain and stress–strain curves, which is consistent with dislocation nucleation argument of Horstemeyer et al. [Horstemeyer, M.F., Baskes, M.I., Plimpton, S.J., 2001a. Length scale and time scale effects on the plastic flow of FCC metals. Acta Mater. 49, pp. 4363–4374] playing a dominant role. However, when the void volume fraction evolution is plotted versus the applied true strain at large plastic strains (\textbackslashtextgreater20%), minimal size scale differences were observed, even with very different dislocation patterns occurring in the specimen. At this larger strain level, the size scale differences cease to be relevant, because the effects of dislocation nucleation were overcome by dislocation interaction. This study provides fodder for bridging material length scales from the nanoscale to the larger scales by examining plasticity and damage quantities from a continuum perspective that were generated from atomistic results. + + +Priedeman_2018 +ArticleInAPeriodical +Elsevier BV +2018 +dec +Acta Materialia +161 +https://doi.org/10.1016%2Fj.actamat.2018.09.011 +431-443 + + +PriedemanJonathanL +RosenbrockConradW +JohnsonOliverK +HomerEricR + + +Quantifying and connecting atomic and crystallographic grain boundary structure using local environment representation and dimensionality reduction techniques + + +quek_inverse_2016 +ArticleInAPeriodical +2016 +Journal of the Mechanics and Physics of Solids +88 +https://doi.org/10.1016/j.jmps.2015.12.012 +252-266 + + +QuekSiuSin +ChooiZhengHoe +WuZhaoxuan +ZhangYongWei +SrolovitzDavidJ + + +The inverse hall-petch relation in nanocrystalline metals: A discrete dislocation dynamics analysis +When the grain size in polycrystalline materials is reduced to the nanometer length scale (nanocrystallinity), observations from experiments and atomistic simulations suggest that the yield strength decreases (softening) as the grain size is decreased. This is in contrast to the Hall-Petch relation observed in larger sized grains. We incorporated grain boundary (GB) sliding and dislocation emission from GB junctions into the classical DDD framework, and recovered the smaller is weaker relationship observed in nanocrystalline materials. This current model shows that the inverse Hall-Petch behavior can be obtained through a relief of stress buildup at GB junctions from GB sliding by emitting dislocations from the junctions. The yield stress is shown to vary with grain size, d, by ad1/2relationship when grain sizes are very small. However, pure GB sliding alone without further plastic accomodation by dislocation emission is grain size independent. + + +rao_atomistic_2000 +ArticleInAPeriodical +2000 +September +Philosophical Magazine A +80 +9 +http://www.tandfonline.com/doi/abs/10.1080/01418610008212148 +https://doi.org/10.1080/01418610008212148 +2011-2040 + + +RaoSI +HazzledinePM + + +Atomistic simulations of dislocation–interface interactions in the Cu-Ni multilayer system +Abstract Experimental results show that a nanolayered composite structure made of two kinds of metals strengthens dramatically as the layer thickness is reduced. In epitaxial systems, this strengthening has been attributed to the modulus, lattice parameter, gamma surface and slip-plane mismatches between adjacent layers. The modulus mismatch (the Koehler barrier) introduces a force between a dislocation and its image in the interface. The lattice parameter mismatch generates oscillating coherency stresses and van der Merwe misfit dislocations at or near the interfaces, which interact with mobile dislocations. The gamma surface (chemical) mismatch introduces a localized force on gliding dislocations due to core energy changes at or near the interfaces. Slip-plane misorientations across the interfaces require mobile screw dislocations to cross-slip for slip transmission and other dislocations to leave a difference dislocation at the interface. In this paper, atomistic simulations using the embedded-atom met... + + +rawat_modelling_2002 +ArticleInAPeriodical +2002 + + +RawatSunil +MitraNilanjan + + +Modelling and Simulation in Materials Science and Engineering Related content Instability of hcp structures in modified embedded atom method Instability of hcp structures in modified embedded atom method + + +rawat_molecular_2018 +ArticleInAPeriodical +2018 +Computational Materials Science +141 +http://linkinghub.elsevier.com/retrieve/pii/S0927025617304858 +https://doi.org/10.1016/j.commatsci.2017.09.015 +19-29 + + +RawatSunil +MitraNilanjan + + +Molecular dynamics investigation of c-axis deformation of single crystal Ti under uniaxial stress conditions: Evolution of compression twinning and dislocations + + +rice_diuision_1967 +ArticleInAPeriodical +1967 +May + + +RiceJR + + +Diuision of Engineering THE APPROXIMATE ANALYSIS OF STRAIN CONCENTRATION BY NOTCHES AND CRACKS Department of Defense Advanced Research Projects Agency Contract SD-86 Material Research Progyram ARPA SD-86 REPORT E39 May 1967 + + +ritchie_mechanisms_1988 +ArticleInAPeriodical +1988 +Materials Science and Engineering +103 +1 +https://doi.org/10.1016/0025-5416(88)90547-2 +15-28 + + +RitchieRO + + +Mechanisms of fatigue crack propagation in metals, ceramics and composites: Role of crack tip shielding +Crack tip shielding phenomena, whereby the ”effective crack-driving force” actually experienced at the crack tip is locally reduced, are examined with reference to fatigue crack propagation behavior in metals, composites and ceramics. Sources of shielding are briefly described in terms of mechanisms relying on the production of elastically constrained zones which envelop the crack (zone shielding), on the generation of wedging, bridging or sliding forces between the crack surfaces (contact shielding) and on crack path deflection and meandering. Examples are taken from the fatigue behavior of high strength lithium-containing aluminum alloys, aluminum alloy-aramid fiber-epoxy laminate composites, and zirconia ceramics. It is shown that, whereas crack tip shielding can provide a potent means of enhancing ”resistance” to crack growth, such extrinsic toughening mechanisms can result in the apparently anomalous behavior of ”small cracks” and to the susceptibility of brittle materials to fatigue failure. ?? 1988. + + +rudd_coarse-grained_2005 +ArticleInAPeriodical +2005 +Physical Review B +72 +14 +http://link.aps.org/doi/10.1103/PhysRevB.72.144104 +https://doi.org/10.1103/PhysRevB.72.144104 +1-32 + + +RuddRobert +BroughtonJeremy + + +Coarse-grained molecular dynamics: Nonlinear finite elements and finite temperature +Coarse-grained molecular dynamics (CGMD) is a technique developed as a concurrent multiscale model that couples conventional molecular dynamics (MD) to a more coarse-grained description of the periphery. The coarse-grained regions are modeled on a mesh in a formulation that + + +rudd_concurrent_2000 +ArticleInAPeriodical +2000 +Physica Status Solidi (B) +217 +1 +http://doi.wiley.com/10.1002/%28SICI%291521-3951%28200001%29217%3A1%3C251%3A%3AAID-PSSB251%3E3.0.CO%3B2-A +https://doi.org/10.1002/(SICI)1521-3951(200001)217:1<251::AID-PSSB251>3.0.CO;2-A +251-291 + + +RuddRE +BroughtonJQ + + +Concurrent Coupling of Length Scales in Solid State Systems +A strategic objective of computational materials physics is the accurate description of specific materials on length scales spanning the electronic to the macroscopic. We describe progress towards this goal by reviewing a seamless coupling of quantum to statistical to continuum mechanics, involving two models, implemented via parallel algorithms on supercomputers, for unifying finite elements (FE), molecular dynamics (MD) and semi-empirical tight-binding (TB). The first approach, FE/MD/TB Coupling of Length Scales (FE/MD/TB CLS), consists of a hybrid model in which simulations of the three scales are run concurrently with the minimal coupling that guarantees physical consistency. The second approach, Coarse-Grained Molecular Dynamics (CGMD), introduces an effective model, a scale-dependent generalization of finite elements which passes smoothly into molecular dynamics as the mesh is reduced to atomic spacing. These methodologies are illustrated and validated using the examples of crack propagation in silicon and the dynamics of micro-resonators. We also briefly review a number of other approaches to multiscale modeling. + + +ruestes_atomistic_2017 +ArticleInAPeriodical +2017 +September +Crystals +7 +10 +http://www.mdpi.com/2073-4352/7/10/293 +https://doi.org/10.3390/cryst7100293 +293 + + +RuestesCarlos +AlhafezIyad +UrbassekHerbert +RuestesCarlosJ +AlhafezIyadAlabd +UrbassekHerbertM + + +Atomistic Studies of Nanoindentation— A Review of Recent Advances +This review covers areas where our understanding of the mechanisms underlying nanoindentation has been increased by atomistic studies of the nanoindentation process. While such studies have been performed now for more than 20 years, recent investigations have demonstrated that the peculiar features of nanoplasticity generated during indentation can be analyzed in considerable detail by this technique. Topics covered include: nucleation of dislocations in ideal crystals, effect of surface orientation, effect of crystallography (fcc, bcc, hcp), effect of surface and bulk damage on plasticity, nanocrystalline samples, and multiple (sequential) indentation. In addition we discuss related features, such as the influence of tip geometry on the indentation and the role of adhesive forces, and how pre-existing plasticity affects nanoindentation. + + +sadananda_role_2001 +ArticleInAPeriodical +2001 +Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties +81 +5 +https://doi.org/10.1080/01418610108214441 +1283-1303 + + +SadanandaK +RamaswamyDoraiNirmalV + + +Role of crack tip plasticity in fatigue crack growth +Abstract The effect of plasticity ahead of the crack tip as well as behind the crack tip (crack wake plasticity) on the crack tip driving force is examined using a dislocation model. The plastic zone is approximated by a superdislocation, and linear elasticity is assumed. Dislocation effects are computed using the Lin?Thomson equations. The error involved in the superdislocation approximation is shown to be small. Results indicate that the plasticity ahead of the crack tip induces a large retarding force which a crack must overcome for it to grow. The existence of a threshold in K max for fatigue crack growth as illustrated by the unified two-parameter approach can be related to this crack growth resistance. The plasticity behind the crack tip. however, has a negligible effect on the crack tip driving force and therefore has no effect on the K max threshold. Overload effects, underload effects and fatigue crack growth resistance with increasing K are all relatable to the internal stresses arising from the dislocations in the plastic zone. The two thresholds K max, th and ?K th in the unified approach can be related to the effects of monotonic and cyclic plastic zones. Since the effects of plasticity in the wake are negligible, plasticity-induced closure due to crack wake plasticity is also negligible from the dislocation point of view. A three-zone approximation for the plastic enclave around crack tip is shown to be adequate for the description of the role of plasticity in the crack tip driving force.$\textbackslashbackslash$nAbstract The effect of plasticity ahead of the crack tip as well as behind the crack tip (crack wake plasticity) on the crack tip driving force is examined using a dislocation model. The plastic zone is approximated by a superdislocation, and linear elasticity is assumed. Dislocation effects are computed using the Lin?Thomson equations. The error involved in the superdislocation approximation is shown to be small. Results indicate that the plasticity ahead of the crack tip induces a large retarding force which a crack must overcome for it to grow. The existence of a threshold in K max for fatigue crack growth as illustrated by the unified two-parameter approach can be related to this crack growth resistance. The plasticity behind the crack tip. however, has a negligible effect on the crack tip driving force and therefore has no effect on the K max threshold. Overload effects, underload effects and fatigue crack growth resistance with increasing K are all relatable to the internal stresses arising from the dislocations in the plastic zone. The two thresholds K max, th and ?K th in the unified approach can be related to the effects of monotonic and cyclic plastic zones. Since the effects of plasticity in the wake are negligible, plasticity-induced closure due to crack wake plasticity is also negligible from the dislocation point of view. A three-zone approximation for the plastic enclave around crack tip is shown to be adequate for the description of the role of plasticity in the crack tip driving force. + + +Saito_1999 +ArticleInAPeriodical +Elsevier BV +1999 +jan +Acta Materialia +47 +2 +https://doi.org/10.1016%2Fs1359-6454%2898%2900365-6 +579-583 + + +SaitoY +UtsunomiyaH +TsujiN +SakaiT + + +Novel ultra-high straining process for bulk materials—development of the accumulative roll-bonding (ARB) process + + +Sangid_2011 +ArticleInAPeriodical +Elsevier BV +2011 +jan +Acta Materialia +59 +1 +https://doi.org/10.1016%2Fj.actamat.2010.09.032 +283-296 + + +SangidMichaelD +EzazTawhid +SehitogluHuseyin +RobertsonIanM + + +Energy of slip transmission and nucleation at grain boundaries + + +schiotz_maximum_2003 +ArticleInAPeriodical +2003 +April +Science (New York, N.Y.) +301 +http://www.ncbi.nlm.nih.gov/pubmed/11935012 +https://doi.org/10.1126/science.1071040 +1357-1359 + + +SchiotzJakob +JacobsenKarsten + + +A Maximum in the Strength of Nanocrystalline Copper +We used molecular dynamics simulations with system sizes up to 100 million atoms to simulate plastic deformation of nanocrystalline copper. By varying the grain size between 5 and 50 nanometers, we show that the flow stress and thus the strength exhibit a maximum at a grain size of 10 to 15 nanometers. This maximum is because of a shift in the microscopic deformation mechanism from dislocation-mediated plasticity in the coarse-grained material to grain boundary sliding in the nanocrystalline region. The simulations allow us to observe the mechanisms behind the grain-size dependence of the strength of polycrystalline metals. + + +schuh_hall-petch_2002 +ArticleInAPeriodical +2002 +Scripta Materialia +46 +10 +https://doi.org/10.1016/S1359-6462(02)00062-3 +735-740 + + +SchuhCA +NiehTG +YamasakiT + + +Hall-Petch breakdown manifested in abrasive wear resistance of nanocrystalline nickel +The abrasion resistance of electrodeposited nanocrystalline nickel is investigated using the nanoscratch technique with a ramping load. At the finest grain sizes studied (12-14 nm), a breakdown in Hall-Petch hardening is observed directly in hardness data, as well as indirectly in scratch resistance. The changes in abrasive wear behavior are quantitatively commensurate with the changes in hardness, despite the apparent transition in deformation mechanisms at the finest grain sizes. © 2002 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved. + + +S_enz_Trevizo_2020 +ArticleInAPeriodical +IOP Publishing +2020 +may +Nanotechnology +31 +29 +https://doi.org/10.1088%2F1361-6528%2Fab803f +292002 + + +Sáenz-TrevizoA +HodgeAM + + +Nanomaterials by design: a review of nanoscale metallic multilayers + + +Shao_2010 +ArticleInAPeriodical +IOP Publishing +2010 +may +Modelling and Simulation in Materials Science and Engineering +18 +5 +https://doi.org/10.1088%2F0965-0393%2F18%2F5%2F055010 +055010 + + +ShaoS +MedyanikSN + + +Interaction of dislocations with incoherent interfaces in nanoscale FCC–BCC metallic bi-layers + + +Shao_2013a +ArticleInAPeriodical +ASME International +2013 +mar +Journal of Engineering Materials and Technology +135 +2 +https://doi.org/10.1115%2F1.4023672 + + +ShaoS +ZbibHM +MastorakosI +BahrDF + + +Effect of Interfaces in the Work Hardening of Nanoscale Multilayer Metallic Composites During Nanoindentation: A Molecular Dynamics Investigation + + +Shao_2013 +ArticleInAPeriodical +Springer Science and Business Media LLC +2013 +aug +Scientific Reports +3 +1 +https://doi.org/10.1038%2Fsrep02448 + + +ShaoShuai +WangJian +MisraAmit +HoaglandRichardG + + +Spiral Patterns of Dislocations at Nodes in (111) Semi-coherent FCC Interfaces + + +Shao_2014 +ArticleInAPeriodical +AIP Publishing +2014 +jul +Journal of Applied Physics +116 +2 +https://doi.org/10.1063%2F1.4889927 +023508 + + +ShaoShuai +WangJ +MisraAmit + + +Energy minimization mechanisms of semi-coherent interfaces + + +Shao_2015 +ArticleInAPeriodical +Elsevier BV +2015 +oct +Acta Materialia +98 +https://doi.org/10.1016\%2Fj.actamat.2015.07.044 +206-220 + + +ShaoShuai +WangJian +BeyerleinIreneJ +MisraAmit + + +Glide dislocation nucleation from dislocation nodes at semi-coherent {1 1 1} Cu–Ni interfaces + + +Shao_2020 +BookSection +Springer International Publishing +2020 +Handbook of Materials Modeling +https://doi.org/10.1007%2F978-3-319-44677-6_86 +1049-1078 + + +ShaoShuai +ZhouCaizhi +MisraAmit +WangJian + + +Mesoscale Modeling of Dislocation-Interactions in Multilayered Materials + + +Shen_2005 +ArticleInAPeriodical +AIP Publishing +2005 +oct +Applied Physics Letters +87 +14 +https://doi.org/10.1063%2F1.2056610 +141906 + + +ShenTD +SchwarzRB +ZhangX + + +Bulk nanostructured alloys prepared by flux melting and melt solidification + + +shen_preparation_2018 +ArticleInAPeriodical +2018 +International Journal of Electrochemical Science +13 +1 +https://doi.org/10.20964/2018.01.47 +984-993 + + +ShenLida +ZhaoKailin +QiuMingbo +WangXin +FanMingzhi + + +Preparation and properties of nano-multilayer films by rotating jet electrodeposition +© 2018 The Authors. In the following paper, Cu-Ni multilayer films were prepared by rotating jet electrodeposition (RJE). The Cu plating solution and the Ni plating solution were sprayed alternately during deposition to the rotating cathode surface through the corresponding nozzle. The cross-sectional morphology, microstructure, microhardness, and wear resistance of multilayer films were measured by scanning electron microscope, X-ray diffractometer, microhardness tester, and depth of field microscope, respectively. The results revealed that this novel method had no limit to the technological conditions and avoided the oxidation of the films which existed within the preparation of multilayer films by conventional electrodeposition. The sublayer boundaries of the obtained multilayer films were clear. A semi-coherent interface was formed between the sublayers. The resulting special structure reinforced the properties of the films. The microhardness of the multilayer films increased as the modulation period decreased. When the modulation period was reduced to less than 100 nm, the hardness increased dramatically. In addition, the wear resistance of multilayer films was improved when the modulation period decreased. + + +shewchuk_introduction_1994 +ArticleInAPeriodical +1994 +Science +49 +CS-94-125 +http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.110.418&rep=rep1&type=pdf%5Cnhttp://www.cs.cmu.edu/ quake-papers/painless-conjugate-gradient.pdf +https://doi.org/10.1.1.110.418 +64 + + +ShewchukJonathanRichard + + +An Introduction to the Conjugate Gradient Method Without the Agonizing Pain +The Conjugate Gradient Method is the most prominent iterative method for solving sparse systems of linear equations. Unfortunately, many textbook treatments of the topic are written with neither illustrations nor intuition, and their victims can be found to this day babbling senselessly in the corners of dusty libraries. For this reason, a deep, geometric understanding of the method has been reserved for the elite brilliant few who have painstakingly decoded the mumblings of their forebears. Nevertheless, the Conjugate Gradient Method is a composite of simple, elegant ideas that almost anyone can understand. Of course, a reader as intelligent as yourself will learn them almost effortlessly. The idea of quadratic forms is introduced and used to derive the methods of Steepest Descent, Conjugate Directions, and Conjugate Gradients. Eigenvectors are explained and used to examine the convergence of the Jacobi Method, Steepest Descent, and Conjugate Gradients. Other topics include preconditioning and the nonlinear Conjugate Gradient Method. I have taken pains to make this article easy to read. Sixty-six illustrations are provided. Dense prose is avoided. Concepts are explained in several differentways. Most equations are coupled with an intuitive interpretation. + + +Shilkrot_2002 +ArticleInAPeriodical +American Physical Society (APS) +2002 +jun +Physical Review Letters +89 +2 +https://doi.org/10.1103%2Fphysrevlett.89.025501 + + +ShilkrotLE +MillerRE +CurtinWA + + +Coupled Atomistic and Discrete Dislocation Plasticity + + +Shimokawa_2007 +ArticleInAPeriodical +American Physical Society (APS) +2007 +apr +Physical Review B +75 +14 +https://doi.org/10.1103%2Fphysrevb.75.144108 + + +ShimokawaT +KinariT +ShintakuS + + +Interaction mechanism between edge dislocations and asymmetrical tilt grain boundaries investigated via quasicontinuum simulations + + +Shinoda_2004 +ArticleInAPeriodical +American Physical Society (APS) +2004 +apr +Physical Review B +69 +13 +https://doi.org/10.1103%2Fphysrevb.69.134103 + + +ShinodaWataru +ShigaMotoyuki +MikamiMasuhiro + + +Rapid estimation of elastic constants by molecular dynamics simulation under constant stress + + +smirnov_introduction_2008 +ArticleInAPeriodical +2008 +Acta Applicandae Mathematicae +11 +2 +https://doi.org/10.1007/BF00047288 +193-195 + + +SmirnovDraftAV + + +An introduction to tensor calculus, relativity, and cosmology +I wrote this book in a ”do-it-yourself” style so that I give only a draft of tensor theory, which includes formulating definitions and theorems and giving basic ideas and formulas. All other work such as proving consistence of definitions, deriving formulas, proving theorems or completing details to proofs is left to the reader in the form of numerous exercises. I hope that this style makes learning the subject really quick and more effective for understanding and memorizing. + + +Snel_2017 +ArticleInAPeriodical +Springer Science and Business Media LLC +2017 +aug +JOM +69 +11 +https://doi.org/10.1007%2Fs11837-017-2533-1 +2214-2226 + + +SnelJ +MonclúsMA +Castillo-RodríguezM +MaraN +BeyerleinIJ +LlorcaJ +Molina-AldareguíaJM + + +Deformation Mechanism Map of Cu/Nb Nanoscale Metallic Multilayers as a Function of Temperature and Layer Thickness + + +sobie_modal_2017 +ArticleInAPeriodical +2017 +Acta Materialia +134 +https://doi.org/10.1016/j.atmosenv.2014.01.021 +203-210 + + +SobieCameron +CapolungoLaurent +McDowellDavidL +MartinezEnrique + + +Modal Analysis of Dislocation Vibration and Reaction Attempt Frequency + + +sobie_scale_2017 +ArticleInAPeriodical +2017 +Journal of the Mechanics and Physics of Solids +105 +http://linkinghub.elsevier.com/retrieve/pii/S0022509616301296 +https://doi.org/10.1016/j.jmps.2017.05.004 +161-178 + + +SobieCameron +CapolungoLaurent +McDowellDavidL +MartinezEnrique + + +Scale transition using dislocation dynamics and the nudged elastic band method + + +sobie_thermal_2017 +ArticleInAPeriodical +2017 +Journal of the Mechanics and Physics of Solids +105 +https://doi.org/10.1016/j.jmps.2017.05.003 +150-160 + + +SobieCameron +CapolungoLaurent +McDowellDavidL +MartinezEnrique + + +Thermal activation of dislocations in large scale obstacle bypass +Dislocation dynamics simulations have been used extensively to predict hardening caused by dislocation-obstacle interactions, including irradiation defect hardening in the athermal case. Incorporating the role of thermal energy on these interactions is possible with a framework provided by harmonic transition state theory (HTST) enabling direct access to thermally activated reaction rates using the Arrhenius equation, including rates of dislocation-obstacle bypass processes. Moving beyond unit dislocation-defect reactions to a representative environment containing a large number of defects requires coarse-graining the activation energy barriers of a population of obstacles into an effective energy barrier that accurately represents the large scale collective process. The work presented here investigates the relationship between unit dislocation-defect bypass processes and the distribution of activation energy barriers calculated for ensemble bypass processes. A significant difference between these cases is observed, which is attributed to the inherent cooperative nature of dislocation bypass processes. In addition to the dislocation-defect interaction, the morphology of the dislocation segments pinned to the defects play an important role on the activation energies for bypass. A phenomenological model for activation energy stress dependence is shown to describe well the effect of a distribution of activation energies, and a probabilistic activation energy model incorporating the stress distribution in a material is presented. + + +streitz_surface-stress_1994 +ArticleInAPeriodical +1994 +April +Physical Review B +49 +15 +https://link.aps.org/doi/10.1103/PhysRevB.49.10707 +https://doi.org/10.1103/PhysRevB.49.10707 +10707-10716 + + +StreitzFH +CammarataRC +SieradzkiK + + +Surface-stress effects on elastic properties. II. Metallic multilayers + + +stueber_concepts_2009 +ArticleInAPeriodical +2009 +August +Journal of Alloys and Compounds +483 +1-2 +https://www.sciencedirect.com/science/article/pii/S0925838808018781 +https://doi.org/10.1016/J.JALLCOM.2008.08.133 +321-333 + + +StueberM +HolleckH +LeisteH +SeemannK +UlrichS +ZiebertC + + +Concepts for the design of advanced nanoscale PVD multilayer protective thin films +Technological challenges in future surface engineering applications demand continuously new material solutions offering superior properties and performance. Concepts for the design of such advanced multifunctional materials can be systematically evolved and verified by means of physical vapour deposition. The classical multilayer coating concept today is well established and widely used for the design of protective thin films for wear and tribological applications. It has proven great potential for the development of novel thin film materials with tailored properties. In the past decade, the emerging new class of nanoscale coatings has offered to the material scientists an even more powerful toolbox for the engineering thin film design through a combination of the multilayer concept with new nano-coatings. Some examples are the use and integration of low friction carbon-based nanocomposites in advanced multilayer structures or the stabilization of a specific coating in another structure in a nanolaminated multilayer composite. This paper reviews the latest developments in hard, wear-resistant thin films based on the multilayer coating concept. It describes the integration of nanocrystalline, amorphous and nanocrystalline/amorphous composite materials in multilayers and covers various phenomena such as the superlattice effect, stabilization of materials in another, foreign structure, and effects related to coherent and epitaxial growth. Innovative concepts for future, smart multilayer designs based on an extremely fine structural ordering at the nanoscale are presented as well. + + +Stukowski_2009 +ArticleInAPeriodical +IOP Publishing +2009 +dec +Modelling and Simulation in Materials Science and Engineering +18 +1 +https://doi.org/10.1088%2F0965-0393%2F18%2F1%2F015012 +015012 + + +StukowskiAlexander + + +Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool + + +stukowski_automated_2012 +ArticleInAPeriodical +2012 +December +Modelling and Simulation in Materials Science and Engineering +20 +8 +http://stacks.iop.org/0965-0393/20/i=8/a=085007?key=crossref.f9ca36d5353ac80ccfbbfd992a3fd702 +https://doi.org/10.1088/0965-0393/20/8/085007 +085007 + + +StukowskiAlexander +BulatovVasilyV +ArsenlisAthanasios + + +Automated identification and indexing of dislocations in crystal interfaces + + +stukowski_computational_2014 +ArticleInAPeriodical +2014 +March +JOM +66 +3 +http://link.springer.com/10.1007/s11837-013-0827-5 +https://doi.org/10.1007/s11837-013-0827-5 +399-407 + + +StukowskiAlexander + + +Computational analysis methods in atomistic modeling of crystals +This article discusses computational analysis methods typically used in atomistic modeling of crystalline materials and highlights recent developments that can provide better insights into processes at the atomic scale. Topics include the classification of local atomic structures, the transition from atomistics to mesoscale and continuum-scale descriptions, and the automated identification of dislocations in atomistic simulation data. + + +stukowski_dislocation_2010 +ArticleInAPeriodical +2010 +March +Modelling and Simulation in Materials Science and Engineering +18 +2 +http://stacks.iop.org/0965-0393/18/i=2/a=025016?key=crossref.10589df14cbea9ffd0baaf4f8e1ebad4 +https://doi.org/10.1088/0965-0393/18/2/025016 +025016 + + +StukowskiAlexander +AlbeKarsten + + +Dislocation detection algorithm for atomistic simulations + + +stukowski_elasticplastic_2012 +ArticleInAPeriodical +2012 +April +Modelling and Simulation in Materials Science and Engineering +20 +3 +http://stacks.iop.org/0965-0393/20/i=3/a=035012?key=crossref.b6b25e8fe841073c7ceeb44ff7f12c4b +https://doi.org/10.1088/0965-0393/20/3/035012 +035012 + + +StukowskiA +ArsenlisA + + +On the elastic–plastic decomposition of crystal deformation at the atomic scale +Given two snapshots of an atomistic system, taken at different stages of the deformation process, one can compute the incremental deformation gradient field, F, as defined by continuum mechanics theory, from the displacements of atoms. However, such a kinematic analysis of the total deformation does not reveal the respective contributions of elastic and plastic deformation. We develop a practical technique to perform the multiplicative decomposition of the deformation field, F = FeFp, into elastic and plastic parts for the case of crystalline materials. The described computational analysis method can be used to quantify plastic deformation in a material due to crystal slip- based mechanisms in molecular dynamics and molecular statics simulations. The knowledge of the plastic deformation field, Fp, and its variation with time can provide insight into the number, motion and localization of relevant crystal defects such as dislocations. The computed elastic field, Fe, provides information about inhomogeneous lattice strains and lattice rotations induced by the presence of defects. + + +stukowski_triangulation-based_2014 +ArticleInAPeriodical +2014 +October +Journal of the Mechanics and Physics of Solids +70 +https://www.sciencedirect.com/science/article/pii/S0022509614001331 +https://doi.org/10.1016/J.JMPS.2014.06.009 +314-319 + + +StukowskiAlexander + + +A triangulation-based method to identify dislocations in atomistic models +A simple, efficient, and fully automated computer algorithm is described that identifies dislocations in atomistic crystal models and determines their Burgers vectors. To achieve this, the algorithm maps the edges of a Delaunay tessellation to corresponding vectors in an ideal crystal. Dislocations are identified by detecting incompatibilities in this discrete elastic mapping using triangular Burgers circuits. While the presented method is limited to single crystals, it stands out due to its simplicity, straightforward implementation, and computational efficiency. It can provide a bridge from atomistic descriptions of crystals to mesoscale models based on discrete dislocation lines. + + +subedi_strength_2018 +ArticleInAPeriodical +2018 +Scripta Materialia +145 +https://doi.org/10.1016/j.scriptamat.2017.04.009 +132-136 + + +SubediSamikshya +BeyerleinIreneJ +LeSarRichard +RollettAnthonyD + + +Strength of nanoscale metallic multilayers +The relationship between microstructure, dislocation motion and mechanical response of metallic multilayered nanomaterials is investigated. Several competing theories for the dependence of hardness on layer thickness, namely Confined Layer Slip (CLS) and Hall-Petch (H-P) theories are discussed. Analysis of homophase and heterophase experimental data suggests that Hall-Petch with modified coefficients provides a good fit down to layer thicknesses of about 5 nm, below which experimental data starts to deviate. We suggest that at this layer thickness, dislocations accumulate in the interface, and assuming there is a constant dislocation density in each interface, the strength varies as h−1/2. + + +subramaniyan_continuum_2008 +ArticleInAPeriodical +2008 +July +International Journal of Solids and Structures +45 +14-15 +https://www.sciencedirect.com/science/article/pii/S0020768308001248 +https://doi.org/10.1016/J.IJSOLSTR.2008.03.016 +4340-4346 + + +SubramaniyanArunK +SunCT + + +Continuum interpretation of virial stress in molecular simulations +The equivalence of the virial stress and Cauchy stress is reviewed using both theoretical arguments and numerical simulations. Using thermoelasticity problems as examples, we numerically demonstrate that virial stress is equivalent to the continuum Cauchy stress. Neglecting the velocity terms in the definition of virial stress as many authors have recently suggested, can cause significant errors in interpreting MD simulation results at elevated temperatures (T\textbackslashtextgreater0K). + + +Sun_2020 +ArticleInAPeriodical +Elsevier BV +2020 +apr +Journal of Alloys and Compounds +819 +https://doi.org/10.1016%2Fj.jallcom.2019.152956 +152956 + + +SunYufeng +ChenYao +TsujiNobuhiro +GuanShaokang + + +Microstructural evolution and mechanical properties of nanostructured Cu/Ni multilayer fabricated by accumulative roll bonding + + +sun_disconnections_2018 +ArticleInAPeriodical +2018 +International Journal of Plasticity +October 2017 +https://doi.org/10.1016/j.ijplas.2018.02.003 +0-1 + + +SunXY +FressengeasC +TaupinV +CordierP +CombeN + + +Disconnections, dislocations and generalized disclinations in grain boundary ledges +The structure of ledges in otherwise symmetrical tilt boundaries built from atomistic simulations is investigated in copper in terms of continuous dislocation and generalized disclination fields. A ”discrete-to-continuum” crossover method is used to build the relevant kinematic and defect density fields on the basis of discrete atomic displacements appropriately defined in the boundary area. The resulting structure of incompatibility is compared with the so-called disconnection model of boundary ledges. In addition to their dislocation content, which characterizes the elastic displacement discontinuity across the boundary, the ledges appear to be characterized by discontinuities of the elastic rotation and dilatation fields, which are reflected by non-vanishing generalized disclination density fields. + + +Tadmor_1996 +ArticleInAPeriodical +Informa UK Limited +1996 +jun +Philosophical Magazine A +73 +6 +https://doi.org/10.1080%2F01418619608243000 +1529-1563 + + +TadmorEB +OrtizM +PhillipsR + + +Quasicontinuum analysis of defects in solids + + +tadmor2011modeling +Book +Cambridge New York +Cambridge University Press +2011 + + +TadmorEllad + + +Modeling materials : continuum, atomistic, and multiscale techniques + + +Tadmor_2013 +ArticleInAPeriodical +ASME International +2013 +jan +Applied Mechanics Reviews +65 +1 +https://doi.org/10.1115%2F1.4023013 + + +TadmorEB +LegollF +KimWK +DupuyLM +MillerRE + + +Finite-Temperature Quasi-Continuum + + +tallman_reconciled_2017 +ArticleInAPeriodical +2017 +International Journal for Multiscale Computational Engineering +15 +6 +http://www.dl.begellhouse.com/journals/61fd1b191cf7e96f,627d179355a817c7,7b620f4e4bebdfac.html +https://doi.org/10.1615/IntJMultCompEng.2017021859 +505-523 + + +TallmanAaronE +SwilerLauraP +WangYan +McDowellDavidL + + +Reconciled top-down and bottom-up hierarchical multiscale calibration of bcc Fe crystal plasticity + + +tasan2015overview +ArticleInAPeriodical +Annual Reviews +2015 +Annual Review of Materials Research +45 +391-431 + + +TasanCemalCem +DiehlMartin +YanDingshun +BechtoldMarion +RotersFranz +SchemmannLars +ZhengChengwu +PeranioNicola +PongeDirk +KoyamaMotomichi +others, + + +An overview of dual-phase steels: advances in microstructure-oriented processing and micromechanically guided design + + +tench_tensile_1991 +ArticleInAPeriodical +1991 +December +Journal of The Electrochemical Society +138 +12 +http://jes.ecsdl.org/cgi/doi/10.1149/1.2085495 +https://doi.org/10.1149/1.2085495 +3757 + + +TenchDM +WhiteJT + + +Tensile Properties of Nanostructured Ni-Cu Multilayered Materials Prepared by Electrodeposition + + +Tian_2020 +ArticleInAPeriodical +Elsevier BV +2020 +apr +International Journal of Mechanical Sciences +172 +https://doi.org/10.1016%2Fj.ijmecsci.2019.105414 +105414 + + +TianXia +CuiJunzhi +YangMei +MaKaipeng +XiangMeizhen + + +Molecular dynamics simulations on shock response and spalling behaviors of semi-coherent łbrace111 Cu-Al multilayers + + +Tong_2020 +ArticleInAPeriodical +Elsevier BV +2020 +jul +Computer Methods in Applied Mechanics and Engineering +366 +https://doi.org/10.1016%2Fj.cma.2020.113075 +113075 + + +TongQi +LiShaofan + + +A concurrent multiscale study of dynamic fracture + + +tschopp_atomistic_2007 +Report +Georgia Institute of Technology +2007 + + +TschoppMarkA + + +Atomistic Simulations of Dislocation Nucleation in Single Crystals and Grain Boundaries Atomistic Simulations of Dislocation Nucleation +The objective of this research is to use atomistic simulations to investigate dislocation nucleation from grain boundaries in face-centered cubic aluminum and copper. This research primarily focuses on asymmetric tilt grain boundaries and has three main components. First, this research uses molecular statics simulations of the structure and energy of these faceted, dissociated grain boundary structures to show that \textbackslashpounds3 asymmetric boundaries can be decomposed into the structural units of the \textbackslashpounds3 symmetric tilt grain boundaries, i.e., the coherent and incoherent twin boundaries. Moreover, the energy for all \textbackslashpounds3 asymmetric boundaries is predicted with only the energies of the \textbackslashpounds3 symmetric boundaries and the inclination angle. Understanding the structure of these boundaries provides insight into dislocation nucleation from these boundaries. Further work into the structure and energy of other low order \textbackslashpounds asymmetric boundaries and the spatial distribution of free volume within the grain boundaries also provides insight into dislocation nucleation mechanisms. Second, this research uses molecular dynamics deformation simulations with uniaxial tension applied perpendicular to these boundaries to show that the dislocation nucleation mechanisms in asymmetric boundaries are highly dependent on the faceted, dissociated structure. Grain boundary dislocation sources can act as perfect sources/sinks for dislocations or may violate this premise by increasing the dislocation content of the boundary during nucleation. Furthermore, simulations under uniaxial tension and uniaxial compression show that nucleation of the second partial dislocation in copper exhibits tension-compression asymmetry. Third, this research explores the development of models that incorporate the resolved stress components on the slip system of dislocation nucleation to predict the atomic stress required for dislocation nucleation from single crystals and grain boundaries. Single crystal simulations of homogeneous dislocation nucleation help define the role of lattice orientation on the nucleation stress for grain boundaries. The resolved stress normal to the slip plane on which the dislocation nucleates plays an integral role in the dislocation nucleation stress and related mechanisms. In summary, the synthesis of various aspects of this work has provided improved understanding of how the grain boundary character influences dislocation nucleation in bicrystals, with possible implications for nanocrystalline materials. + + +tschopp_atomistic_2008 +ArticleInAPeriodical +2008 +December +Computational Materials Science +44 +2 +https://www.sciencedirect.com/science/article/pii/S0927025608001870 +https://doi.org/10.1016/J.COMMATSCI.2008.03.041 +351-362 + + +TschoppMA +TuckerGJ +McDowellDL + + +Atomistic simulations of tension–compression asymmetry in dislocation nucleation for copper grain boundaries +Atomistic simulations are used to investigate how grain boundary structure influences dislocation nucleation under uniaxial tension and compression for a specific class of symmetric tilt grain boundaries that contain the E structural unit. After obtaining the minimum energy grain boundary structure, molecular dynamics was employed based on an embedded-atom method potential for copper at 10K. Results show several differences in dislocation nucleation with respect to uniaxial tension and compression. First, the average nucleation stress for all 〈110〉 symmetric tilt grain boundaries is over three times greater in compression than in tension for both the high strain rate and quasistatic simulations. Second, partial dislocations nucleate from the boundary on the {111} slip plane under uniaxial tension. However, partial and full dislocations nucleate from the boundary on the {100} and {111} slip planes under uniaxial compression. The full dislocation nucleation on the {100} plane for boundaries with misorientations near the coherent twin boundary is explained through the higher resolved shear stress on the {100} plane compared to the {111} plane. Last, individual dislocation nucleation mechanisms under uniaxial tension and compression are analyzed. For the vicinal twin boundary under tension, the grain boundary partial dislocation is emitted into the lattice on the same {111} plane that it dissociated onto. For compression of the vicinal twin, the 1/3〈111 〉 disconnection is removed through full dislocation emission on the {100} plane and partial dislocation emission parallel to the coherent twin boundary plane, restoring the boundary to the coherent twin. For the Σ19 boundary, the nearly simultaneous emission of numerous partial dislocations from the boundary result in the formation of the hexagonal close-packed (HCP) phase. + + +Tucker_2009 +ArticleInAPeriodical +IOP Publishing +2009 +dec +Modelling and Simulation in Materials Science and Engineering +18 +1 +https://doi.org/10.1088%2F0965-0393%2F18%2F1%2F015002 +015002 + + +TuckerGJ +ZimmermanJA +McDowellDL + + +Shear deformation kinematics of bicrystalline grain boundaries in atomistic simulations + + +tucker2011atomistic +Report +Georgia Institute of Technology +2011 + + +TuckerGarrittJ + + +Atomistic simulations of defect nucleation and free volume in nanocrystalline materials + + +Tucker_2011 +ArticleInAPeriodical +Elsevier BV +2011 +dec +International Journal of Engineering Science +49 +12 +https://doi.org/10.1016%2Fj.ijengsci.2011.03.019 +1424-1434 + + +TuckerGarrittJ +ZimmermanJonathanA +McDowellDavidL + + +Continuum metrics for deformation and microrotation from atomistic simulations: Application to grain boundaries + + +Turlo_2018 +ArticleInAPeriodical +Elsevier BV +2018 +jun +Acta Materialia +151 +https://doi.org/10.1016%2Fj.actamat.2018.03.055 +100-111 + + +TurloVladyslav +RupertTimothyJ + + +Grain boundary complexions and the strength of nanocrystalline metals: Dislocation emission and propagation + + +Varvenne_2017 +ArticleInAPeriodical +Elsevier BV +2017 +feb +Acta Materialia +124 +https://doi.org/10.1016%2Fj.actamat.2016.09.046 +660-683 + + +VarvenneC +LeysonGPM +GhazisaeidiM +CurtinWA + + +Solute strengthening in random alloys + + +voter_accurate_1986 +ArticleInAPeriodical +1986 +MRS Online Proceedings Library Archive +82 +175-180 + + +VoterArthurF +ChenShaoPing + + +Accurate interatomic potentials for Ni, Al, and Ni3Al +To obtain meaningful results from atomistic simulations of materials, the interatomic potentials must be capable of reproducing the thermodynamic properties of the system of interest. Pairwise potentials have known deficiencies that make them unsuitable for quantitative investigations of defective regions such as crack tips and free surfaces. Daw and Baskes [Phys. Rev. B 29, 6443 (1984)] have shown that including a local ”volume” term for each atom gives the necessary many-body character without the severe computational dependence of explicit n-body potential terms. Using a similar approach, we have fit an interatomic potential to the Ni3Al alloy system. This potential can treat diatomic Ni2, diatomic Al2 , fcc Ni, fcc Al and L12 Ni Al on an equal footing. Details of the fitting procedure are presented, along with the calculation of some properties not included in the fit. INTRODUCTION + + +Wang_2014 +ArticleInAPeriodical +Elsevier BV +2014 +may +International Journal of Plasticity +56 +https://doi.org/10.1016%2Fj.ijplas.2013.11.009 +156-172 + + +WangJ +BeyerleinIJ +ToméCN + + +Reactions of lattice dislocations with grain boundaries in Mg: Implications on the micro scale from atomic-scale calculations + + +Wang_2016 +ArticleInAPeriodical +Informa UK Limited +2016 +sep +Materials Research Letters +5 +1 +https://doi.org/10.1080%2F21663831.2016.1225321 +1-19 + + +WangJian +ZhouQing +ShaoShuai +MisraAmit + + +Strength and plasticity of nanolaminated materials + + +Wang_2017 +ArticleInAPeriodical +Elsevier BV +2017 +jun +Materials Science and Engineering: A +696 +https://doi.org/10.1016%2Fj.msea.2017.04.111 +503-510 + + +WangZG +ZhouW +FuLM +WangJF +LuoRC +HanXC +ChenB +WangXD + + +Effect of coherent L12 nanoprecipitates on the tensile behavior of a fcc-based high-entropy alloy + + +WANG_2019 +ArticleInAPeriodical +Elsevier BV +2019 +aug +Transactions of Nonferrous Metals Society of China +29 +8 +https://doi.org/10.1016%2Fs1003-6326%2819%2965069-7 +1621-1630 + + +WANGLin +DUQing-lin +LIChang +CUIXiao-hui +ZHAOXing +YUHai-liang + + +Enhanced mechanical properties of lamellar Cu/Al composites processed via high-temperature accumulative roll bonding + + +wang_atomistic_2008 +ArticleInAPeriodical +2008 +Acta Materialia +56 +19 +https://doi.org/10.1016/j.actamat.2008.07.041 +5685-5693 + + +WangJ +HoaglandRG +HirthJP +MisraA + + +Atomistic modeling of the interaction of glide dislocations with ”weak” interfaces +Using atomistic modeling and anisotropic elastic theory, the interaction of glide dislocations with interfaces in a model Cu-Nb system was explored. The incoherent Cu-Nb interfaces have relatively low shear strength and are referred to as ”weak” interfaces. This work shows that such interfaces are very strong traps for glide dislocations and, thus, effective barriers for slip transmission. The key aspects of the glide dislocation-interface interactions are as follows. (i) The weak interface is readily sheared under the stress field of an impinging glide dislocation. (ii) The sheared interface generates an attractive force on the glide dislocation, leading to the absorption of dislocation in the interface. (iii) Upon entering the interface, the glide dislocation core readily spreads into an intricate pattern within the interface. Consequently, the glide dislocations in both Cu and Nb crystals are energetically favored to enter the interface when they are located within 1.5 nm from the interface. In addition to the trapping of dislocations in weak interfaces, this paper also discusses geometric factors such as the crystallographic discontinuity of slip systems across the Cu/Nb interfaces, which contribute to the difficulty of dislocation transmission across an interface. The implications of these findings to the unusually high strengths experimentally measured in Cu/Nb nanolayered composites are discussed. + + +wang_frank_2013 +ArticleInAPeriodical +2013 +February +Computational Materials Science +68 +https://www.sciencedirect.com/science/article/pii/S0927025612006465 +https://doi.org/10.1016/J.COMMATSCI.2012.10.042 +396-401 + + +WangShuaichuang +LuGuo +ZhangGuangcai + + +A Frank scheme of determining the Burgers vectors of dislocations in a FCC crystal +A Frank scheme based on the Thompson’s tetrahedron is developed to calculate the Burgers vector of dislocations in a face-centered cubic (FCC) crystal during its plastic deformation. A Burgers circuit is located firstly in a deformed crystal with a reference circle surrounding one or more dislocations. The atom-to-atom sequence in a dislocation-free crystal corresponding to the Burgers circuit is determined not from a local reference lattice, but from the edge vectors of the Thompson’s tetrahedron and its mirrors. The final Burgers vector obtained by its Frank definition is accurate, regardless of the position, size and normal direction of the initial reference circle, as long as the same dislocations are surrounded. The present method is validated in determining the Burgers vectors for the dissociation of a perfect dislocation and for the complex reactions of the dislocations from a nanovoid in a deformed crystal under a uniaxial tensile loading. + + +wang_interface_2014 +ArticleInAPeriodical +2014 +International Journal of Plasticity +53 +https://doi.org/10.1016/j.ijplas.2013.07.002 +40-55 + + +WangJ +ZhangRF +ZhouCZ +BeyerleinIJ +MisraA + + +Interface dislocation patterns and dislocation nucleation in face-centered-cubic and body-centered-cubic bicrystal interfaces +Nanolayered metallic composites exhibit unusual high strength at the layer thickness in nanometers. Plastic deformation including nucleation, glide, and transmission of dislocations is strongly related to interface structure and properties. Combining atomistic simulations with the classical Frank-Bilby theory, we studied dislocation structures of semi-coherent interfaces between face-centered-cubic (fcc) and body-centered-cubic (bcc) crystals. An atomically informed Frank-Bilby theory is proposed for quantitative analysis of interface dislocations. The results showed that (1) seven sets of interface dislocations are present in the Nishiyama-Wasserman (NW) interface and two sets of interface dislocation in the Kurdjumov-Sachs (KS) interface although they are misoriented by only ∼5.6; (2) Burgers vectors of interface dislocations can be well defined in a commensurate/coherent dichromatic pattern (CDP) lattice corresponding to the NW interface and the Rotation CDP (RCDP) lattice corresponding to the KS interface; (3) the CDP and RCDP lattices are not simply a geometric average of the two natural lattices; finally we demonstrated that (4) the nucleation of dislocations, including interface dislocation loops corresponding to interface sliding and lattice dislocation loops corresponding to plastic deformation in crystals, are strongly correlated with interface dislocation patterns. © 2013 Elsevier Ltd. All rights reserved. + + +wang_material_2012 +ArticleInAPeriodical +2012 +September +https://digital.lib.washington.edu/researchworks/handle/1773/20802 + + +WangIrene + + +Material Characterization of Electrodeposited Copper-Nickel Nanolaminated Alloy by SEM, EDS, and XRD +Thesis (Master’s)–University of Washington, 2012 + + +wang_strong_2015 +ArticleInAPeriodical +2015 +Nano Letters +15 +6 +https://doi.org/10.1021/acs.nanolett.5b00694 +3865-3870 + + +WangJiangwei +SansozFrederic +DengChuang +XuGang +HanGaorong +MaoScottX + + +Strong Hall-Petch Type Behavior in the Elastic Strain Limit of Nanotwinned Gold Nanowires +© 2015 American Chemical Society.Pushing the limits of elastic deformation in nanowires subjected to stress is important for the design and performance of nanoscale devices from elastic strain engineering. Particularly, introducing nanoscale twins has proved effective in rising the tensile strength of metals. However, attaining ideal elastic strains in nanotwinned materials remains challenging, because nonuniform twin sizes locally affect the yielding behavior. Here, using in situ high-resolution transmission electron microscopy tensile testing of nanotwinned [111]-oriented gold nanowires, we report direct lattice-strain measurements that demonstrate a strong Hall-Petch type relationship in the elastic strain limit up to 5.3%, or near the ideal theoretical limit, as the twin size is decreased below 3 nm. It is found that the largest twin in nanowires with irregular twin sizes controls the slip nucleation and yielding processes in pure tension, which is in agreement with earlier atomistic simulations. Continuous hardening behavior without loss of strength or softening is observed in nanotwinned single-crystalline gold nanowires, which differs from the behaviors of bulk nanocrystalline and nanotwinned-nanocrystalline metals. These findings are of practical value for the use of nanotwinned metallic and semiconductor nanowires in strain-engineered functional microdevices. (Graph Presented.) + + +warner_atomistic_2006 +ArticleInAPeriodical +2006 +International Journal of Plasticity +22 +4 +https://doi.org/10.1016/j.ijplas.2005.04.014 +754-774 + + +WarnerDH +SansozF +MolinariJF + + +Atomistic based continuum investigation of plastic deformation in nanocrystalline copper +A continuum model of nanocrystalline copper was developed based on results from independent atomistic calculations on 11 bicrystals containing high angle grain boundaries. The relationship between grain boundary structure and its mechanical response was investigated. Based on the atomistic calculations; a constitutive law for grain boundary interfaces was implemented within a finite element calculation that consisted of a microstructure loaded in compression. The yield strength as a function of grain size was compared to experimental data and molecular dynamics results. Calculations were performed to demonstrate the relationship between intragranular plasticity and grain boundary sliding. © 2005 Elsevier Ltd. All rights reserved. + + +warner_rate_2007 +ArticleInAPeriodical +2007 +Nature Materials +6 +11 +https://doi.org/10.1038/nmat2030 +876-881 + + +WarnerDH +CurtinWA +QuS + + +Rate dependence of crack-tip processes predicts twinning trends in f.c.c. metals +Crack-tip behaviour in metals is among the most basic problems in mechanics of materials. Yet, long-standing experimental evidence suggests that crack-tip twinning in face-centred-cubic (f.c.c.) metals is highly dependent on the material, temperature and loading rate, and previous simulations and models predict twinning in aluminium, where it has never been observed. Here, this discrepancy between theory and experiment is resolved through a new model guided and validated by extensive multiscale simulations. Both the analytic model and simulations reveal a transition from crack-tip twinning at short times to full dislocation formation at long times. Applied to a host of f.c.c. metals, the model agrees with experimental trends as it predicts large differences in the thermal activation needed for full dislocation emission to dominate. More broadly, this work demonstrates the necessity of multiscale modelling and attention to rate dependence for accurate description of material behaviour and computationally guided material design. + + +was_deformation_1996 +ArticleInAPeriodical +1996 +September +Thin Solid Films +286 +1-2 +https://www.sciencedirect.com/science/article/pii/S0040609096089055 +https://doi.org/10.1016/S0040-6090(96)08905-5 +1-31 + + +WasGS +FoeckeT + + +Deformation and fracture in microlaminates +The utility of microlaminates in engineering applications depends ultimately on their strength and toughness. While the properties of monolithic films and coatings can be controlled through crystal structure and microstructure, the properties of microlaminates are a sensitive function of the interfaces. It is the large number of interfaces in a microlaminate that determines the unique behavior of this special type of composite. This review begins with a property-based definition of a microlaminate. The mechanisms by which microlaminates deform plastically are reviewed and evaluated in the context of data on metal-metal, metal-intermetallic, metal-ceramic and ceramic-ceramic systems. It is evident that in addition to layer geometry, the layer microstructure plays a major role in determining the operative deformation mechanism. The fracture processes in a microlaminate are examined in the context of the layer strength, microstructure, defects and crack-tip-dislocation processes. High toughnesses in microlaminate materials can be attained through a combination of mechanisms, and their effectiveness depends critically on the ability to affect the magnitude and shape of the stress field at the tip of the crack. The study of deformation and fracture in microlaminates is still a relatively young field in materials science. However, while our understanding of these processes is still quite incomplete, it is improving rapidly with advances in experiment, theory and modeling capability. + + +Weygand_1999 +ArticleInAPeriodical +Informa UK Limited +1999 +may +Philosophical Magazine B +79 +5 +https://doi.org/10.1080%2F13642819908205744 +703-716 + + +WeygandD +BréchetY +LépinouxJ +GustW + + +Three-dimensional grain growth: A vertex dynamics simulation + + +Williams_2006 +ArticleInAPeriodical +IOP Publishing +2006 +may +Modelling and Simulation in Materials Science and Engineering +14 +5 +https://doi.org/10.1088%2F0965-0393%2F14%2F5%2F002 +817-833 + + +WilliamsPL +MishinY +HamiltonJC + + +An embedded-atom potential for the Cu–Ag system + + +williams_performance_1991 +ArticleInAPeriodical +1991 +October +Concurrency: Practice and Experience +3 +5 +http://doi.wiley.com/10.1002/cpe.4330030502 +https://doi.org/10.1002/cpe.4330030502 +457-481 + + +WilliamsRoyD + + +Performance of dynamic load balancing algorithms for unstructured mesh calculations + + +wood_lattice_2002 +ArticleInAPeriodical +2002 +ConferenceProceedings of the Physical Society +80 +3 +https://doi.org/10.1088/0370-1328/80/3/323 +783-786 + + +WoodRM + + +The Lattice Constants of High Purity Alpha Titanium +Lattice constants have been determined for a specimen of alpha titanium of greater purity than hitherto examined. Values of a0 = 2.95111 \textbackslashAA ± 6 × 10-5 and c0 = 4.684 33 \textbackslashAA ± 10 × 10-5 differ significantly from previous, accepted figures obtained by Clark in 1949. Comparative impurity contents for two grades of pure titanium are given. + + +Wu_2014 +ArticleInAPeriodical +ConferenceProceedings of the National Academy of Sciences +2014 +may +ConferenceProceedings of the National Academy of Sciences +111 +20 +https://doi.org/10.1073%2Fpnas.1324069111 +7197-7201 + + +WuX +JiangP +ChenL +YuanF +ZhuYT + + +Extraordinary strain hardening by gradient structure + + +Wu_2015 +ArticleInAPeriodical +ConferenceProceedings of the National Academy of Sciences +2015 +nov +ConferenceProceedings of the National Academy of Sciences +112 +47 +https://doi.org/10.1073%2Fpnas.1517193112 +14501-14505 + + +WuXiaolei +YangMuxin +YuanFuping +WuGuilin +WeiYujie +HuangXiaoxu +ZhuYuntian + + +Heterogeneous lamella structure unites ultrafine-grain strength with coarse-grain ductility + + +Wu_2018 +ArticleInAPeriodical +Springer Science and Business Media LLC +2018 +aug +Journal of Molecular Modeling +24 +9 +https://doi.org/10.1007%2Fs00894-018-3792-7 + + +WuCheng-Da +JiangWen-Xiang + + +Molecular dynamics study on deformation and mechanics of nanoscale Au/Cu multilayers under indentation + + +Wu_2020a +ArticleInAPeriodical +Informa UK Limited +2020 +aug +Molecular Simulation +46 +15 +https://doi.org/10.1080%2F08927022.2020.1806263 +1155-1163 + + +WuCheng-Da +FangTe-Hua +SuWen-Cheng +FanYu-Cheng + + +Effects of constituting material and interfacial crack on mechanical response of nanoscale metallic bilayers – a quasi-continuum study + + +Wu_2020 +ArticleInAPeriodical +Elsevier BV +2020 +aug +Thin Solid Films +707 +https://doi.org/10.1016%2Fj.tsf.2020.138050 +138050 + + +WuCheng-Da +HuangBo-Xun +LiHe-Xing + + +Effects of interfacial defect on deformation and mechanical properties of Cu/Ni bilayer—A molecular dynamics study + + +wu_generalized-stacking-fault_2010 +ArticleInAPeriodical +2010 +Applied Surface Science +256 +11 +https://doi.org/10.1016/j.apsusc.2009.12.042 +3409-3412 + + +WuXiaozhi +WangRui +WangShaofeng + + +Generalized-stacking-fault energy and surface properties for HCP metals: A first-principles study +We present first-principles calculations on the generalized-stacking-fault (GSF) energies and surface properties for several HCP metals on Mg, Be, Ti, Zn, and Zr, employing density functional theory (DFT) within generalized-gradient-approximation (GGA) and spin-polarized GGA (SGGA) using the Vienna ab initio simulation package (VASP). Using a supercell approach, stacking fault energies for the [1 1over(2, ̄) 0] and [1 0over(1, ̄) 0] slip systems, and surface properties on basal plane (0 0 0 1) have been determined. Our results show that GSF energy is sensitive to the primitive cell volumes and the ratio c / a for HCP metals. A spin-polarized calculations should be considered for transition-metal Ti, Zn, and Zr. The results for Mg from this work are good with ones from the previous ab initio and the experiments. © 2009 Elsevier B.V. All rights reserved. + + +Xiang_2018 +ArticleInAPeriodical +Elsevier BV +2018 +apr +International Journal of Plasticity +103 +https://doi.org/10.1016%2Fj.ijplas.2017.12.005 +23-38 + + +XiangMeizhen +LiaoYi +WangKun +LuGuo +ChenJun + + +Shock-induced plasticity in semi-coherent {111} Cu-Ni multilayers + + +Xiong_2012 +ArticleInAPeriodical +Elsevier BV +2012 +oct +Scripta Materialia +67 +7-8 +https://doi.org/10.1016%2Fj.scriptamat.2012.07.026 +633-636 + + +XiongLiming +McDowellDavidL +ChenYouping + + +Nucleation and growth of dislocation loops in Cu, Al and Si by a concurrent atomistic-continuum method + + +Xiong_2015 +ArticleInAPeriodical +Elsevier BV +2015 +feb +International Journal of Plasticity +65 +https://doi.org/10.1016%2Fj.ijplas.2014.08.002 +33-42 + + +XiongLiming +XuShuozhi +McDowellDavidL +ChenYouping + + +Concurrent atomistic–continuum simulations of dislocation–void interactions in fcc crystals + + +xiong_concurrent_2012 +ArticleInAPeriodical +2012 +February +Acta Materialia +60 +3 +https://www.sciencedirect.com/science/article/pii/S1359645411007786 +https://doi.org/10.1016/J.ACTAMAT.2011.11.002 +899-913 + + +XiongLiming +DengQian +TuckerGarritt +McDowellDavidL +ChenYouping + + +A concurrent scheme for passing dislocations from atomistic to continuum domains +This paper presents a concurrent atomistic–continuum (CAC) methodology for three-dimensional dynamic simulation of dislocation nucleation, migration and interaction. The method is based on a new continuum field formulation of balance laws with relevant atomistic information (the arrangements and interactions of atoms) considered. In this work, we show that the new CAC method allows the smooth passage of dislocations through sharp interfaces between the atomistic and the coarse-grained finite element domains without unphysical reflection of dislocations or the need for heuristic rules; meanwhile, complex dislocation phenomena such as dislocation nucleation, dynamic strain bursts associated with nucleation and migration avalanches, formations of Lomer–Cottrell locks, dislocation–rigid boundary interactions, formation of intrinsic and extrinsic stacking faults, deformation twinning, and curved dislocation loops can be reproduced by the CAC method. All of the CAC simulations are directly compared with the corresponding atomic-level molecular dynamics (MD) simulations. The efficiency, accuracy and potential applications of the method are discussed along with necessary additional development of criteria for coarse graining. + + +Xu_2016 +Report +Georgia Institute of Technology +2016 + + +XuShuozhi + + +The concurrent atomistic-continuum method: Advancements and applications in plasticity of face-centered cubic metals + + +Xu_2017 +ArticleInAPeriodical +Springer Science and Business Media LLC +2017 +mar +JOM +69 +5 +https://doi.org/10.1007%2Fs11837-017-2302-1 +814-821 + + +XuShuozhi +XiongLiming +ChenYouping +McDowellDavidL + + +Comparing EAM Potentials to Model Slip Transfer of Sequential Mixed Character Dislocations Across Two Symmetric Tilt Grain Boundaries in Ni + + +Xu_2018 +ArticleInAPeriodical +Informa UK Limited +2018 +may +Philosophical Magazine Letters +98 +5 +https://doi.org/10.1080%2F09500839.2018.1515506 +173-182 + + +XuShuozhi +LatypovMaratI +SuYanqing + + +Concurrent atomistic-continuum simulations of uniaxial compression of gold nano/submicropillars + + +Xu_2019 +ArticleInAPeriodical +Elsevier BV +2019 +aug +Acta Materialia +174 +https://doi.org/10.1016%2Fj.actamat.2019.05.030 +160-172 + + +XuShuozhi +McDowellDavidL +BeyerleinIreneJ + + +Sequential obstacle interactions with dislocations in a planar array + + +Xu_2020 +ArticleInAPeriodical +Wiley +2020 +aug +physica status solidi (b) +257 +12 +https://doi.org/10.1002%2Fpssb.202000274 +2000274 + + +XuShuozhi +LiYang +ChenYouping + + +Si/Ge (111) Semicoherent Interfaces: Responses to an In-Plane Shear and Interactions with Lattice Dislocations + + +xu_analysis_2016 +ArticleInAPeriodical +2016 +Journal of the Mechanics and Physics of Solids +96 +https://doi.org/10.1016/j.jmps.2016.08.002 +460-476 + + +XuShuozhi +XiongLiming +ChenYouping +McDowellDavidL + + +An analysis of key characteristics of the Frank-Read source process in FCC metals +A well-known intragranular dislocation source, the Frank-Read (FR) source plays an important role in size-dependent dislocation multiplication in crystalline materials. Despite a number of studies in this topic, a systematic investigation of multiple aspects of the FR source in different materials is lacking. In this paper, we employ large scale quasistatic concurrent atomistic-continuum (CAC) simulations to model an edge dislocation bowing out from an FR source in Cu, Ni, and Al. First, a number of quantities that are important for the FR source process are quantified in the coarse-grained domain. Then, two key characteristics of the FR source, including the critical shear stress and critical dislocation configuration, are investigated. In all crystalline materials, the critical stresses and the aspect ratio of the dislocation half-loop height to the FR source length scale well with respect to the FR source length. In Al, the critical stress calculated by CAC simulations for a given FR source length agrees reasonably well with a continuum model that explicitly includes the dislocation core energy. Nevertheless, the predictions of the isotropic elastic theory do not accurately capture the FR source responses in Cu and Ni, which have a relatively large stacking fault width and elastic anisotropy. Our results highlight the significance of directly simulating the FR source activities using fully 3D models and shed light on developing more accurate continuum models. + + +xu_edge_2016 +ArticleInAPeriodical +2016 +Scripta Materialia +123 +https://doi.org/10.1016/j.scriptamat.2016.06.018 +135-139 + + +XuShuozhi +XiongLiming +ChenYouping +McDowellDavidL + + +Edge dislocations bowing out from a row of collinear obstacles in Al +The bowing of edge dislocations from a row of collinear obstacles in Al is studied using concurrent atomistic-continuum simulations of submicron-sized realizations containing up to 238 million atoms. Results show that (1) as the number of adjacent bowed-out dislocation segments increases, the critical dislocation depinning stress approaches that for an infinite array of obstacles and (2) for the unstable overall semi-elliptic dislocation configuration, the presence of intermediate obstacles reduces the dislocation half-loop height, but doesn’t affect the critical shear stress. Our work highlights the significance of the effects of adjacent bowed-out segments on cooperative dislocation bow-out. + + +xu_pycac_2018 +ArticleInAPeriodical +Cambridge University Press +2018 +Journal of Materials Research +33 +7 +857 + + +XuShuozhi +PayneThomasG +ChenHao +LiuYongchao +XiongLiming +ChenYouping +McDowellDavidL + + +PyCAC: The concurrent atomistic-continuum simulation environment + + +xu_quasistatic_2015 +ArticleInAPeriodical +2015 +International Journal of Plasticity +72 +https://doi.org/10.1016/j.ijplas.2015.05.007 +91-126 + + +XuShuozhi +CheRui +XiongLiming +ChenYouping +McDowellDavidL + + +A quasistatic implementation of the concurrent atomistic-continuum method for FCC crystals +In recent years, numerous partitioned-domain methods have been developed to describe dislocation behavior at length scales that are usually inaccessible to most classical atomistic methods. These methods retain full atomistic detail in regions of interest while using a continuum description to reduce the computational burden elsewhere. In most of these methods, however, lattice defects in the continuum are either implemented via constitutive relations, lattice elasticity with dislocation field interactions, or are not permitted at all. In such approaches, the transit of dislocations across the atomistic/continuum interface appeals to approximate heuristics intended to minimize the effects of the interface due to the change from atomistic to continuum degrees of freedom. The concurrent atomistic-continuum (CAC) method, originally developed for addressing dynamic dislocation behavior by Xiong et al. (2011), permits dislocations to propagate in a continuum domain that employs a piecewise continuous finite element description with interelement displacement discontinuities. The method avoids ghost forces at interface between atomistically resolved and coarse-grained domains. CAC has subsequently been used to investigate complex dislocation behavior in face-centered cubic (FCC) metals (Xiong et al., 2012b,a,c, 2015). In this paper, we propose a quasistatic 3-D method to carry out sequential energy-minimized simulations at 0 K. This facilitates study of structure evolution along minimum energy pathways, avoiding over-driven conditions of high rate molecular dynamics. Parallelization steps in code implementation are described. Applications are presented for the quasistatic CAC method in FCC metal plasticity. Comparisons are made with a fully-resolved atomistic method for generalized stacking fault energy, core structure and stress field of a single 60° mixed type dislocation, surface indentation, and 60° mixed type dislocation migration through the interface between atomistic and coarse-grained domains. It is shown that 3-D CAC simulations are useful in substantially reducing the number of degrees of freedom while preserving key characteristics of dislocation structure, stacking faults, and plasticity, including the net Burgers vector and long range fields of interacting dislocations. + + +xu_sequential_2016 +ArticleInAPeriodical +2016 +November +npj Computational Materials +2 +1 +http://www.nature.com/articles/npjcompumats201516 +https://doi.org/10.1038/npjcompumats.2015.16 +15016 + + +XuShuozhi +XiongLiming +ChenYouping +McDowellDavidL + + +Sequential slip transfer of mixed-character dislocations across Σ3 coherent twin boundary in FCC metals: a concurrent atomistic-continuum study +Three-dimensional modelling has uncovered important mechanistic clues to strengthening polycrystalline metals through plastic deformation. A team led by David McDowell at the Georgia Institute of Technology in the US used concurrent atomistic-continuum (CAC) simulations to investigate the challenging problem of how curved dislocations pile-up and interact with special ‘twin’ grain boundaries in copper and aluminum when the metals are subjected to mechanical strain. These line defects move until they meet barriers such as grain boundaries separating crystalline regions, where they ‘pile-up’ behind the leading defect and may inhibit further defects from forming, a process known as work hardening. The multiscale CAC technique coarse grains the lattice using 3-D rhombohedra, and then applies an integral form finite element method to describe dislocation motion between elements, critical for understanding work hardening. + + +xu_shear_2017 +ArticleInAPeriodical +2017 +Acta Materialia +122 +https://doi.org/10.1016/j.actamat.2016.10.005 +412-419 + + +XuShuozhi +XiongLiming +ChenYouping +McDowellDavidL + + +Shear stress- and line length-dependent screw dislocation cross-slip in FCC Ni +Screw dislocation cross-slip is important in dynamic recovery of deformed metals. A mobile screw dislocation segment can cross slip to annihilate an immobile screw dislocation segment with opposite Burgers vector, leaving excess dislocations of one kind in a crystal. Previous studies have found that the cross-slip process depends on both the local stress state and dislocation line length, yet a quantitative study of the combined effects of these two factors has not been conducted. In this work, we employ both dynamic concurrent atomistic-continuum (CAC) [L. Xiong, G. Tucker, D.L. McDowell, Y. Chen, J. Mech. Phys. Solids 59 (2011) 160???177] and molecular dynamics simulations to explore the shear stress- and line length-dependent screw dislocation cross-slip in face-centered cubic Ni. It is demonstrated that the CAC approach can accurately describe the 3-D cross-slip process at a significantly reduced computational cost, as a complement to other numerical methods. In particular, we show that the Fleischer (FL) [R.L. Fleischer, Acta Metall. 7 (1959) 134???135] type cross-slip, in which a stair-rod dislocation is involved, can be simulated in the coarse-grained domain. Our simulations show that as the applied shear stress increases, the cross-slip mechanism changes from the Friedel-Escaig (FE) [B. Escaig, J. Phys. 29 (1968) 225???239] type to the FL type. In addition, the critical shear stress for both cross-slip mechanisms depends on the dislocation line length. Moreover, the cross-slip of a screw dislocation with a length of 6.47??nm analyzed using periodic boundary conditions occurs via only the FL mechanism, whereas a longer dislocation with length of 12.94??nm can cross-slip via either the FE or FL process in Ni subject to different shear stresses. + + +xu_size-dependent_2017 +ArticleInAPeriodical +2017 +May +Journal of Applied Physics +121 +17 +http://aip.scitation.org/doi/10.1063/1.4982754 +https://doi.org/10.1063/1.4982754 +175101 + + +XuShuozhi +StarttJacobK +PayneThomasG +DeoChaitanyaS +McDowellDavidL + + +Size-dependent plastic deformation of twinned nanopillars in body-centered cubic tungsten +Compared with face-centered cubic metals, twinned nanopillars in body-centered cubic (BCC) systems are much less explored partly due to the more complicated plastic deformation behavior and a lack of reliable interatomic potentials for the latter. In this paper, the fault energies predicted by two semi-empirical interatomic potentials in BCC tungsten (W) are first benchmarked against density functional theory calculations. Then, the more accurate potential is employed in large scale molecular dynamics simulations of tensile and compressive loading of twinned nanopillars in BCC W with different cross sectional shapes and sizes. A single crystal, a twinned crystal, and single crystalline nanopillars are also studied as references. Analyses of the stress-strain response and defect nucleation reveal a strong tension-compression asymmetry and a weak pillar size dependence in the yield strength. Under both tensile and compressive loading, plastic deformation in the twinned nanopillars is dominated by dislocatio... + + +Yang_2015 +ArticleInAPeriodical +The Royal Society +2015 +mar +ConferenceProceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences +471 +2175 +https://doi.org/10.1098%2Frspa.2014.0758 +20140758 + + +YangShengfeng +ChenYouping + + +Concurrent atomistic and continuum simulation of bi-crystal strontium titanate with tilt grain boundary + + +Yang_2020a +ArticleInAPeriodical +Elsevier BV +2020 +mar +International Journal of Plasticity +126 +https://doi.org/10.1016%2Fj.ijplas.2019.09.016 +102610 + + +YangHui +ZhuLinggang +ZhangRuifeng +ZhouJian +SunZhimei + + +Influence of high stacking-fault energy on the dissociation mechanisms of misfit dislocations at semi-coherent interfaces + + +Yang_2020 +ArticleInAPeriodical +Elsevier BV +2020 +jan +Materials & Design +186 +https://doi.org/10.1016%2Fj.matdes.2019.108294 +108294 + + +YangHui +ZhuLinggang +ZhangRuifeng +ZhouJian +SunZhimei + + +Shearing dominated by the coupling of the interfacial misfit and atomic bonding at the FCC (111) semi-coherent interfaces + + +yang_concurrent_2013 +ArticleInAPeriodical +2013 +Acta Materialia +61 +1 +https://doi.org/10.1016/j.actamat.2012.09.032 +89-102 + + +YangShengfeng +XiongLiming +DengQian +ChenYouping + + +Concurrent atomistic and continuum simulation of strontium titanate +This paper presents a concurrent atomistic-continuum methodology (CAC) to simulate the dynamic processes of dislocation nucleation and migration as well as crack initiation and propagation in complex crystals. The accuracy and efficiency of the method is tested with respect to the molecular dynamics (MD) method through simulations of the dynamic fracture processes in strontium titanate under a combination of tension and shear loading and the dislocation behavior under nanoindentation. CAC simulation results demonstrated a smooth passage of cracks and dislocations through the atomistic-continuum interface without the need for additional constitutive rules or special numerical treatment. Although some accuracy is lost in CAC simulations as a consequence of a 98.4% reduction in the degrees of freedom, all the CAC results are qualitatively and quantitatively comparable with MD results. The stacking fault width and nanoindentation hardness measured in the CAC simulations agrees well with existing experimental data. Criteria for cleavage and slip in ionic materials are verified. The need to include the internal degrees of freedom of atoms in concurrent atomistic-continuum methods for polyatomic crystalline materials is confirmed. © 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. + + +yang_concurrent_2016 +BookSection +Springer +Vol. 245 +2016 +Multiscale Materials Modeling for Nanomechanics‘ +261-296 + + +YangShengfeng +ChenYouping + + +Concurrent Atomistic-Continuum Simulation of Defects in Polyatomic Ionic Materials + + +Yao_2020 +ArticleInAPeriodical +Elsevier BV +2020 +feb +Computer Physics Communications +247 +https://doi.org/10.1016%2Fj.cpc.2019.07.020 +106857 + + +YaoBN +ZhangRF + + +AADIS: An atomistic analyzer for dislocation character and distribution + + +Yin_2019 +ArticleInAPeriodical +AIP Publishing +2019 +jan +Journal of Applied Physics +125 +2 +https://doi.org/10.1063%2F1.5055901 +025112 + + +YinFuxing +ZhaoYizhe +YuSiyuan +PangWeiwei + + +Molecular dynamics studies on the interface evolution characteristics and deformation mechanisms of Cu/Al multilayers during compression process + + +Youngs_2009 +ArticleInAPeriodical +Wiley +2009 +Journal of Computational Chemistry +https://doi.org/10.1002%2Fjcc.21359 +NA-NA + + +YoungsTGA + + +Aten-An application for the creation, editing, and visualization of coordinates for glasses, liquids, crystals, and molecules + + +yuan_molecular_2007 +ArticleInAPeriodical +2007 +April +Journal of Materials Processing Technology +184 +1-3 +https://www.sciencedirect.com/science/article/pii/S0924013606009022 +https://doi.org/10.1016/J.JMATPROTEC.2006.10.042 +1-5 + + +YuanLin +ShanDebin +GuoBin + + +Molecular dynamics simulation of tensile deformation of nano-single crystal aluminum +In order to research the mechanisms of tensile deformation at nanometer, molecular dynamics (MD) was employed to simulate the tension process of nano-single crystal aluminum (Al) under different temperatures. The results show that the stress–strain curves decrease after a linear increase up to the maximum abruptly because the first transition from elastic to plastic deformation and the slip take place. Then the multiple slips on the (111) planes continue to occur after the yield. At last, the plastic deformation causes ductile shear fracture. Atomistic simulations of tension at nanometer give results that agree with the phenomenological attributes of plasticity observed in macroscale experiments. The lower strain rate results in the lower yield stress. The tensile strength decreases at higher temperatures. + + +yu_strengthening_2013 +ArticleInAPeriodical +2013 +December +Surface and Coatings Technology +237 +https://www.sciencedirect.com/science/article/pii/S0257897213005483 +https://doi.org/10.1016/J.SURFCOAT.2013.05.051 +269-275 + + +YuKY +LiuY +RiosS +WangH +ZhangX + + +Strengthening mechanisms of Ag/Ni immiscible multilayers with fcc/fcc interface +We investigate the microstructure and mechanical properties of sputtered face-centered cubic (fcc) Ag/Ni multilayers with varying individual layer thickness h of 1–200 nm deposited on Si (100) and Si (111) substrates. Both multilayer systems have similar \textbackslashtextless111\textbackslashtextgreater fiber texture with predominantly incoherent Ag/Ni interfaces. Superlattice structure arises when h decreases to less than 5nm. Indentation hardness of both Ag/Ni systems shows similar significant size dependence when h \textbackslashtextgreater 3nm. Strengthening mechanisms in Ag/Ni systems are discussed and compared to those in Cu/Ni and Ag/Cu systems with fcc/fcc interfaces. + + +Zbib_2012 +ArticleInAPeriodical +AIP Publishing +2012 +aug +Journal of Applied Physics +112 +4 +https://doi.org/10.1063%2F1.4748149 +044307 + + +ZbibHM +MastorakosIN +BahrDF + + +Deformation mechanisms, size effects, and strain hardening in nanoscale metallic multilayers under nanoindentation + + +zeng_high_2016 +ArticleInAPeriodical +2016 +May +Acta Materialia +110 +https://www.sciencedirect.com/science/article/pii/S1359645416301872 +https://doi.org/10.1016/J.ACTAMAT.2016.03.034 +341-351 + + +ZengLF +GaoR +FangQF +WangXP +XieZM +MiaoS +HaoT +ZhangT + + +High strength and thermal stability of bulk Cu/Ta nanolamellar multilayers fabricated by cross accumulative roll bonding +Bulk Cu/Ta nanolamellar multilayers with an individual layer thickness from several micrometers down to 50 nm were successfully fabricated via a combination of cross accumulative roll bonding (CARB) and an intermediate annealing step. This fabrication technique allowed to effectively suppress the formation of plastic instabilities and edge cracks during the repeated rolling process. A transition of the layered morphology from non-planar interfaces at the submicron level to nearly planar interfaces at the nano-scale was observed with decreasing layer thickness. High resolution transmission electron microscopy, selected area electron diffraction and X-ray diffraction were performed, and the results indicate that the Cu/Ta nanolamellar multilayers with a layer thickness of 50 nm show a {100}Ta[110]∥{110}Cu[111] rolling texture relationship. Tensile tests revealed that the ultimate tensile strength of the composite was up to 950 MPa, which is approximately 5 times higher than that of the initial pure Cu and Ta. The hardness of the prepared multilayer maintained unchanged even after an annealing at 500 °C for 1 h. These unique properties are attributed to an atomically flat bimetal interface and the low amount of homophase grain boundaries resulted from the CARB process. + + +Zhang_2014 +ArticleInAPeriodical +Elsevier BV +2014 +oct +Acta Materialia +79 +https://doi.org/10.1016%2Fj.actamat.2014.07.016 +74-83 + + +ZhangRF +GermannTC +LiuX.-Y. +WangJ +BeyerleinIJ + + +Layer size effect on the shock compression behavior of fcc–bcc nanolaminates + + +zhang_length-scale-dependent_2011 +ArticleInAPeriodical +2011 +Acta Materialia +59 +19 +https://doi.org/10.1016/j.actamat.2011.08.016 +7368-7379 + + +ZhangJY +ZhangX +WangRH +LeiSY +ZhangP +NiuJJ +LiuG +ZhangGJ +SunJ + + +Length-scale-dependent deformation and fracture behavior of Cu/X (X = Nb, Zr) multilayers: The constraining effects of the ductile phase on the brittle phase +The plastic deformation and fracture behavior of two different types of Cu/X (X = Nb, Zr) nanostructured multilayered films (NMFs) were systematically investigated over wide ranges of modulation period (λ) and modulation ratio (η, the ratio of X layer thickness to Cu layer thickness). It was found that both the ductility and fracture mode of the NMFs were predominantly related to the constraining effect of ductile Cu layers on microcrack-initiating X layers, which showed a significant length-scale dependence on λ and η. Experimental observations and theoretical analyses also revealed a transition in strengthening mechanism, from single dislocation slip in confined layers to a load-bearing effect, when the Cu layer thickness was reduced to below ∼15 nm by either decreasing λ or increasing η. This is due to the intense suppression of dislocation activities in the thin Cu layers, which causes a remarkable reduction in the deformability of the Cu layers. Concomitantly, the constraining effect of Cu layers on microcrack propagation is weakened, which can be used to explain the experimentally observed λ and η-dependent fracture mode transition from shear mode to an opening mode. Furthermore, the fracture toughness of the NMFs is also found to be sensitive to both λ and η. A fracture mechanism-based micromechanical model is developed to quantitatively assess the length-scale-dependent fracture toughness, and these calculations are in good agreement with experimental findings. © 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. + + +zhang_manipulating_2016 +ArticleInAPeriodical +2016 +July +Acta Materialia +113 +https://www.sciencedirect.com/science/article/pii/S1359645416303536 +https://doi.org/10.1016/J.ACTAMAT.2016.05.015 +194-205 + + +ZhangRF +BeyerleinIJ +ZhengSJ +ZhangSH +StukowskiA +GermannTC + + +Manipulating dislocation nucleation and shear resistance of bimetal interfaces by atomic steps +By means of atomistic simulations and interface dislocation theory, the mechanism of dislocation nucleation and shear resistance of various stepped fcc/bcc interfaces are comparatively studied using the Kurdjumov-Sachs (KS) Cu/Nb interface as a prototype. It is found that the introduction of atomic steps at the flat Cu{111}/{110}Nb KS interface does not change the most preferred slip systems, but influences the nucleation sites at the interface during tension loading, indicating that the flat and stepped interfaces possesses comparable energetic barriers for dislocation nucleation. During shear loading, the steps may significantly enhance the resistance to interface sliding by propagating partial dislocations that facilitate the emission and growth of parallel twins via cross slip. When the parallel twins are not favored or are hindered, the interface sliding will dominate in a “climbing peak-to-valley” manner. These results provide an effective pathway to solve the trade-off dilemma between dislocation nucleation and interface sliding by appropriately manipulating atomic steps at the flat interface in the design of high-strength metallic materials. + + +zhang_modulation_2015 +ArticleInAPeriodical +2015 +June +Materials Science and Engineering: A +636 +https://www.sciencedirect.com/science/article/pii/S0921509315003263 +https://doi.org/10.1016/J.MSEA.2015.03.075 +216-220 + + +ZhangB +KouY +XiaYY +ZhangX + + +Modulation of strength and plasticity of multiscale Ni/Cu laminated composites +The multiscale Ni/Cu laminated composites with different layer-thickness ratios and grain sizes were designed and prepared by the dual-bath electrodeposition technique. Strength and ductility of the multiscale Ni/Cu laminated composites were investigated by tensile tests at room temperature. The experimental results show that the ultrafine-grained Ni/coarse-grained Cu laminated composites with a thickness ratio of 20:1 have a good synergy of strength and ductility. For this Ni/Cu laminated composite, not only could the large strain hardening ability and the good plastic deformation stability of the thick ultrafine-grained Ni layers be obtained, but also the ductility of the ultrathin coarse-grained Cu layers and the resistance to the development of strain localization of the ultrafine-grained Ni layers did not become degraded. Basic mechanisms for optimizing the strength and the ductility in the multiscale Ni/Cu laminated composites are discussed. + + +zhang_review_2016 +ArticleInAPeriodical +2016 +Computational Materials Science +118 +https://doi.org/10.1016/j.commatsci.2016.03.021 +180-191 + + +ZhangLiang +LuCheng +TieuKiet + + +A review on atomistic simulation of grain boundary behaviors in face-centered cubic metals +Grain boundaries are the interfaces between differently oriented crystals of the same material. The underlying structures of grain boundary play a significant role in mechanical properties of polycrystalline materials. This influence becomes more significant when the grain size is reduced to ultrafine or nano size scale where the dislocation activities in the interior of grains lessen and mechanisms mediated by the grain boundary become dominant. This paper reviewed recent results in the atomistic simulation of the nanoscale behavior of grain boundary in face-centered cubic (fcc) metals. Three different simulation models were introduced to investigate the grain boundary behavior during plastic deformation, including three-dimensional (3D) nanocrystalline model, columnar nanocrystalline model and bicrystal model. The grain boundary was found to contribute to plastic deformation through the process of dislocation absorption, transmission or nucleation at boundary plane, as well as grain boundary accommodation mechanisms such as GB sliding and GB migration. These grain boundary mediated mechanisms were widely studied by the previous atomistic simulation works and were extensively reviewed here. Future challenges and directions in the computational study of grain boundary behaviors were also discussed. + + +zhang_stress-assisted_2017 +ArticleInAPeriodical +2017 +Acta Materialia +131 +https://doi.org/10.1016/j.actamat.2017.03.060 +39-47 + + +ZhangYang +TuckerGarrittJ +TrelewiczJasonR + + +Stress-assisted grain growth in nanocrystalline metals: Grain boundary mediated mechanisms and stabilization through alloying +The mechanisms of stress-assisted grain growth are explored using molecular dynamics simulations of nanoindentation in nanocrystalline Ni and Ni-1 at.% P as a function of grain size and deformation temperature. Grain coalescence is primarily confined to the high stress region beneath the simulated indentation zone in nanocrystalline Ni with a grain size of 3 nm. Grain orientation and atomic displacement vector mapping demonstrates that coalescence transpires through grain rotation and grain boundary migration, which are manifested in the grain interior and grain boundary components of the average microrotation. A doubling of the grain size to 6 nm and addition of 1 at.% P eliminates stress-assisted grain growth in Ni. In the absence of grain coalescence, deformation is accommodated by grain boundary-mediated dislocation plasticity and thermally activated in pure nanocrystalline Ni. By adding solute to the grain boundaries, the temperature-dependent deformation behavior observed in both the lattice and grain boundaries inverts, indicating that the individual processes of dislocation and grain boundary plasticity will exhibit different activity based on boundary chemistry and deformation temperature. + + +zhang_universal_2016 +ArticleInAPeriodical +2016 +Advanced Science and Technology Letters +121 +Ast +63-67 + + +ZhangYuting +LiYujie +DingXiuli + + +Universal Format of Shape Function for Numerical Analysis using Multiple Element Forms Universal Format of Shape Function using Linear Hexahedron + + +Zheng_2015 +ArticleInAPeriodical +Springer Science and Business Media LLC +2015 +oct +Scientific Reports +5 +1 +https://doi.org/10.1038%2Fsrep15428 + + +ZhengShijian +ShaoShuai +ZhangJian +WangYongqiang +DemkowiczMichaelJ +BeyerleinIreneJ +MaraNathanA + + +Adhesion of voids to bimetal interfaces with non-uniform energies + + +zherebtsov_loss_2010 +ArticleInAPeriodical +2010 +Philosophical Magazine Letters +90 +12 +https://doi.org/10.1080/09500839.2010.521526 +903-914 + + +ZherebtsovSergey +SalishchevGennady +Lee SemiatinS + + +Loss of coherency of the alpha/beta interface boundary in titanium alloys during deformation +The loss of coherency of interphase boundaries in two-phase titanium alloys during deformation was analyzed. The energy of the undeformed interphase boundary was first determined by means of the van der Merwe model for stepped interfaces. The subsequent loss of coherency was ascribed to the increase of interphase energy due to absorption of lattice dislocations and was quantified by a relation similar to the Read-Shockley equation for low-angle boundaries in single-phase alloys. It was found that interphase boundaries lose their coherency by a strain of approximately 0.5 at T=800$\textbackslashbackslash$,⌃{$\textbackslashbackslash$circ}C. + + +zhigilei_introduction_2013 +ArticleInAPeriodical +2013 +None +I + + +ZhigileiLeonid + + +Introduction to interatomic potentials (I) +In order to use Molecular Dynamics or Monte Carlo methods we have to define the rules that are governing interaction of atoms in the system. In classical and semi-classical simulations these rules are often expressed in terms of potential functions. The potential function U(r 1 , r 2 , \textbackslashldots, r N) describes how the potential energy of a system of N atoms depends on the coordinates of the atoms, r 1 , r 2 , \textbackslashldots, r N . It is assumed the electrons adjust to new atomic positions much faster than the motion of the atomic nuclei (Born-Oppenheimer approximation). The forces in MD simulation are defined by the potential, How to obtain the potential function for a particular system? Introduction to interatomic potentials (I) + + +Zhou_1999 +ArticleInAPeriodical +Elsevier BV +1999 +jul +Acta Materialia +47 +9 +https://doi.org/10.1016%2Fs1359-6454%2899%2900127-5 +2695-2703 + + +ZhouSJ +PrestonDL +LouchetF + + +Investigation of vacancy formation by a jogged dissociated dislocation with large-scale molecular dynamics and dislocation energetics + + +Zhou_2018 +ArticleInAPeriodical +MDPI AG +2018 +oct +Applied Sciences +8 +10 +https://doi.org/10.3390%2Fapp8101821 +1821 + + +ZhouQing +RenYue +DuYin +HuaDongpeng +HanWeichao + + +Cracking and Toughening Mechanisms in Nanoscale Metallic Multilayer Films: A Brief Review + + +zhou_mechanical_2015 +ArticleInAPeriodical +2015 +June +Acta Mechanica Sinica +31 +3 +http://link.springer.com/10.1007/s10409-015-0401-1 +https://doi.org/10.1007/s10409-015-0401-1 +319-337 + + +ZhouQ +XieJY +WangF +HuangP +XuKW +LuTJ + + +The mechanical behavior of nanoscale metallic multilayers: A survey + + +zhou_new_2003 +ArticleInAPeriodical +2003 +September +ConferenceProceedings of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences +459 +2037 +http://www.royalsocietypublishing.org/doi/10.1098/rspa.2003.1127 +https://doi.org/10.1098/rspa.2003.1127 +2347-2392 + + +ZhouMin + + +A new look at the atomic level virial stress: on continuum-molecular system equivalence + + +Zhu_2020 +ArticleInAPeriodical +Informa UK Limited +2020 +sep +Materials Research Letters +9 +1 +https://doi.org/10.1080%2F21663831.2020.1796836 +1-31 + + +ZhuYuntian +AmeyamaKei +AndersonPeterM +BeyerleinIreneJ +GaoHuajian +KimHyoungSeop +LaverniaEnrique +MathaudhuSuveen +MughrabiHael +RitchieRobertO +TsujiNobuhiro +ZhangXiangyi +WuXiaolei + + +Heterostructured materials: superior properties from hetero-zone interaction + + +zhu_scale-dependent_2010 +ArticleInAPeriodical +2010 +June +Philosophical Magazine Letters +90 +6 +http://www.tandfonline.com/doi/abs/10.1080/09500831003745241 +https://doi.org/10.1080/09500831003745241 +413-421 + + +ZhuXF +ZhangGP +YanC +ZhuSJ +SunJ + + +Scale-dependent fracture mode in Cu–Ni laminate composites +Fracture behavior of Cu–Ni laminate composites has been investigated by tensile testing. It was found that as the individual layer thickness decreases from 100 to 20 nm, the resultant fracture angle of the Cu–Ni laminate changes from 72° to 50°. Cross-sectional observations reveal that the fracture of the Ni layers transforms from opening to shear mode as the layer thickness decreases while that of the Cu layers keeps shear mode. Competition mechanisms were proposed to understand the variation in fracture mode of the metallic laminate composites associated with length scale. + + +zhu_tensile_2009 +ArticleInAPeriodical +2009 +March +Journal of Physics D: Applied Physics +42 +5 +http://stacks.iop.org/0022-3727/42/i=5/a=055411?key=crossref.54e50de0d666f101a811f503d3278c4c +https://doi.org/10.1088/0022-3727/42/5/055411 +055411 + + +ZhuXF +ZhangGP + + +Tensile and fatigue properties of ultrafine Cu–Ni multilayers + + +Zimmerman_2001 +ArticleInAPeriodical +American Physical Society (APS) +2001 +oct +Physical Review Letters +87 +16 +https://doi.org/10.1103%2Fphysrevlett.87.165507 + + +ZimmermanJA +KelchnerCL +KleinPA +HamiltonJC +FoilesSM + + +Surface Step Effects on Nanoindentation + + +Zimmerman_2009 +ArticleInAPeriodical +Elsevier BV +2009 +jan +International Journal of Solids and Structures +46 +2 +https://doi.org/10.1016%2Fj.ijsolstr.2008.08.036 +238-253 + + +ZimmermanJonathanA +BammannDouglasJ +GaoHuajian + + +Deformation gradients for continuum mechanical analysis of atomistic simulations + + diff --git a/scripts/captionify b/scripts/captionify index f75013e..e147ba4 100755 --- a/scripts/captionify +++ b/scripts/captionify @@ -12,7 +12,7 @@ Help(){ echo "-h: Print this help message" echo '-d: Open image defined in $VIEWER' echo "-o: Specify output file, otherwise the output gets written to caption_infile" - echo "-s: Specify font size" + echo "-s: Specify font size in pixels" echo "infile: The file to be processed" echo "message: The message to be added" } @@ -71,7 +71,10 @@ else fi if [ "$size" = "" ]; then - size=48 + ih=$(identify -format %h $infile) + echo "Height is $ih" + size=$(echo "scale=0; $ih*10/100" | bc ) + echo "Size is $size" fi #Now add some small padding @@ -83,9 +86,8 @@ else infile=$outfile fi #Now run the actual imagemagick command - montage -background '#ffffffa0' -label "$message" $infile \ - -fill black -font Helvetica -pointsize $size \ - -geometry +0+0 $outfile + convert -gravity center $infile \( -background '#FFF' -fill black -font Helvetica -size x$size label:"$message" \)\ + -append $outfile if [ $display -eq 1 ]; then diff --git a/scripts/colorbar b/scripts/colorbar index 67b6989..51ae60d 100755 --- a/scripts/colorbar +++ b/scripts/colorbar @@ -20,7 +20,7 @@ Help(){ outfile='colorbar.png' -args=() +declare -a args argnum=0 x=0 y=0 @@ -28,7 +28,7 @@ while [ $# -gt 0 ]; do unset OPTIND unset OPTARG #Parse Flags - while getopts ':hox:y:' options; do + while getopts ':ho:x:y:' options; do case $options in h) Help @@ -49,19 +49,22 @@ while [ $# -gt 0 ]; do break fi ;; + ?) + esac done shift $((OPTIND-1)) args+=("$1") - (( argnum++ )) - shift + (( argnum++ )) + shift done #Now pull out the required arguments if [ "$args" = "" ]; then Help elif [ $argnum -ne 3 ]; then - echo "colorbar requires three positional arguments, please view help" + echo "colorbar requires three positional arguments, you have supplied $argnum. Please view help" + echo ${args[0]} ${args[1]} else msg="${args[0]}" lobd="${args[1]}" diff --git a/scripts/coords b/scripts/coords new file mode 100755 index 0000000..c0f7da4 --- /dev/null +++ b/scripts/coords @@ -0,0 +1,87 @@ +#!/bin/bash + +##This creates a red to blue divergent colorbar with specified label and bounds. +#### +#Help +#### +Help(){ + echo "This creates a coordinate axis image file with specified x and y labels" + echo + echo "Syntax: colorbar [-h|-o outfile|-x width|-y height] xlabel ylabel" + echo "options:" + echo "-h: print this help" + echo "-o: Specify file to write to" + echo "-x: Specify width of image. Cannot be used with -y" + echo "-y: Specify height of mage. Cannot be used with -x" + echo "xlabel: Label for x axis" + echo "ylabel: Label for y axis" +} + + +outfile='coords.png' +declare -a args +argnum=0 +x=0 +y=0 +while [ $# -gt 0 ]; do + unset OPTIND + unset OPTARG + #Parse Flags + while getopts ':ho:x:y:' options; do + case $options in + h) + Help + break;; + o) + outfile="$OPTARG";; + x) + x="$OPTARG" + if [ $y -ne 0 ]; then + echo "Cannot use both -x and -y options" + break + fi + ;; + y) + y="$OPTARG" + if [ $x -ne 0 ]; then + echo "Cannot use both -x and -y options" + break + fi + ;; + esac + done + shift $((OPTIND-1)) + args+=("$1") + (( argnum++ )) + shift + done + +#Now pull out the required arguments +if [ "$args" = "" ]; then + Help +elif [ $argnum -ne 2 ]; then + echo "coords requires three positional arguments, you have supplied $argnum. Please view help" + echo ${args[0]} ${args[1]} +else + xlabel="${args[0]}" + ylabel="${args[1]}" + + #First copy colorbar file to current directory + cp ~/typesetting/figure_templates/coords.png $outfile + + #Now create lower and upper labels + convert -background " #FFF " -fill "#ff0000" -font Helvetica -size x180 label:"$xlabel" tmp.png + convert +append -gravity south $outfile tmp.png $outfile + convert -background " #FFF " -fill "#00ff00" -font Helvetica -size x180 label:"$ylabel" tmp.png + convert -append -gravity west tmp.png $outfile $outfile + + #Final step is resizing + if [ $x -gt 0 ]; then + convert -scale "$x"x $outfile $outfile + fi + if [ $y -gt 0 ]; then + convert -scale x"$y" $outfile $outfile + fi + rm tmp.png + +fi diff --git a/scripts/fig_grid b/scripts/fig_grid index 395a714..0d3ecd9 100755 --- a/scripts/fig_grid +++ b/scripts/fig_grid @@ -25,7 +25,7 @@ Help(){ echo "fig_grid combines images into a grid, useful for creating complex figures that can be moved between pandoc/latex and other sources such as word or powerpoint." echo - echo "Syntax: fig_grid [-h|-o filename|-c captionfile | -s size | -b | -p padding] style inputs" + echo "Syntax: fig_grid [-h|-o filename|-c captionfile | -s size | -b | -p padding | -n] style inputs" echo "options:" echo "-h: Prints this help" echo "-o: Specify output file as filename" @@ -33,6 +33,7 @@ Help(){ echo "-s: Font size for captions in pixels" echo "-b: Add thin black border around images" echo "-p: Add padding around images before combining them " + echo "-n: Prevents resizing the images" echo "style: Represents the style of the output figure. Currently only accepts:" echo " - nxm (example: 3x2): Arranges a grid into n rows and m columns populating the rows first" echo "inputs: Input files to be processed" @@ -75,12 +76,13 @@ csize=0 cpad=0 border=0 pad=0 +resize=1 output="output.png" while [ $# -gt 0 ]; do unset OPTIND unset OPTARG #Parse Flags - while getopts ':ho:c:s:bp:' options; do + while getopts ':ho:c:s:bp:n' options; do case $options in h) Help @@ -95,6 +97,8 @@ while [ $# -gt 0 ]; do border=2;; p) pad=$OPTARG;; + n) + resize=0;; esac done shift $((OPTIND-1)) @@ -144,7 +148,6 @@ for i in $(seq 1 $((argnum-1)) ); do fi done -echo "Resizing all images to $max_x $max_y" #Get caption size @@ -158,28 +161,49 @@ if [ $pad -eq 0 ]; then cpad=$(echo "scale=0; $csize/2" | bc) fi #Now resize all of the images -for i in $(seq 1 $((argnum-1)) ); do - info=$(identify ${args[$i]} ) || fail "Failed to identify image ${args[$i]}" - x=$(identify -format '%w' ${args[$i]}) - y=$(identify -format '%h' ${args[$i]}) +if [ $resize -eq 1 ]; then + echo "Resizing all images to $max_x $max_y" + for i in $(seq 1 $((argnum-1)) ); do + info=$(identify ${args[$i]} ) || fail "Failed to identify image ${args[$i]}" + x=$(identify -format '%w' ${args[$i]}) + y=$(identify -format '%h' ${args[$i]}) + + diffx=$(echo " $max_x - $x" | bc ) + diffy=$(echo "$max_y - $y " | bc ) + + if [ $diffx -eq 0 ]; then + cp ${args[$i]} $tmp$i.png + elif [ $diffy -eq 0 ]; then + cp ${args[$i]} $tmp$i.png + elif [ $diffy -gt $diffx ]; then + convert -scale "$max_x"x ${args[$i]} $tmp$i.png || fail "Failed to scale image" + elif [ $diffx -gt $diffy ]; then + convert -scale x"$max_y" ${args[$i]} $tmp$i.png || fail "Failed to scale image" + fi + convert -extent "$max_x"x"$max_y" -gravity center -border "$border"x$border -bordercolor black $tmp$i.png $tmp$i.png || fail "Failed to add padding to image" + done +else + for i in $(seq 1 $((argnum-1)) ); do + cp ${args[$i]} $tmp$i.png + done +fi - if [ $x -gt $y ]; then - convert -scale "$max_x"x ${args[$i]} $tmp$i.png || fail "Failed to scale image" - fi - if [ $y -gt $x ]; then - convert -scale x"$max_y" ${args[$i]} $tmp$i.png || fail "Failed to scale image" - fi - convert -extent "$max_x"x"$max_y" -gravity center -border "$border"x$border -bordercolor black $tmp$i.png $tmp$i.png || fail "Failed to add padding to image" -done +cap_num=1 + +if [ "${captions[0]}" = "each" ]; then + for i in $(seq 1 $((argnum-1)) ); do + add_caption $tmp$i.png "${captions[$cap_num]}" $cpad $csize || fail "Couldn't add caption" + (( cap_num++ )) + done +fi k=$(( i+1 )) -cap_num=1 #Now build the actually images based on style if [[ "$style" == *"x"* ]]; then vertappend="" rows=${style%x*} columns=${style#*x} - echo "Combining images into an $rows by $columns grid" + echo "Combining images into a $rows by $columns grid" l=1 for i in $(seq 1 $rows); do horizappend="" @@ -189,13 +213,13 @@ if [[ "$style" == *"x"* ]]; then done convert $horizappend +append $tmp$k.png if [ "${captions[0]}" = "rows" ]; then - add_caption $tmp$k.png ${captions[$cap_num]} $cpad $csize || fail "Couldn't add caption" + add_caption $tmp$k.png "${captions[$cap_num]}" $cpad $csize || fail "Couldn't add caption" (( cap_num++ )) fi vertappend="$vertappend $tmp$k.png" (( k++ )) done - convert $vertappend -append $output + convert -gravity center $vertappend -append $output fi rm $tmp*.png diff --git a/scripts/md2beamer b/scripts/md2beamer new file mode 100755 index 0000000..8a2310b --- /dev/null +++ b/scripts/md2beamer @@ -0,0 +1,10 @@ +#!/bin/bash + +#This script is used to compile md file using markdown +if [ "$2" = '' ]; then + out=${1/md/pdf} +else + out=$2 +fi + +pandoc -t beamer --citeproc --pdf-engine xelatex pres.md --bibliography /home/aselimov/typesetting/references.bib --csl /home/aselimov/typesetting/csl/custom_beamer_ref.csl --template press -V theme:auriga -V colortheme:auriga -o $out diff --git a/scripts/md2doc b/scripts/md2doc new file mode 100644 index 0000000..2b11edc --- /dev/null +++ b/scripts/md2doc @@ -0,0 +1,10 @@ +#!/bin/bash + +#This script is used to compile md file using markdown +if [ "$2" = '' ]; then + out=${1/md/docx} +else + out=$2 +fi +pandoc $1 --lua-filter="$HOME"/typesetting/pandoc_lua_filters/scholarly-metadata.lua --lua-filter="$HOME"/typesetting/pandoc_lua_filters/author-info-blocks.lua --lua-filter="$HOME"/typesetting/pandoc_lua_filters/pagebreak.lua --filter=pandoc-crossref --bibliography /home/aselimov/typesetting/references.bib --csl /home/aselimov/typesetting/csl/ieee.csl --citeproc -o $out + diff --git a/scripts/md2docx b/scripts/md2docx new file mode 100755 index 0000000..295568c --- /dev/null +++ b/scripts/md2docx @@ -0,0 +1,10 @@ +#!/bin/bash + +#This script is used to compile md file using markdown +if [ "$2" = '' ]; then + out=${1/md/docx} +else + out=$2 +fi +pandoc $1 --lua-filter="$HOME"/typesetting/pandoc_lua_filters/scholarly-metadata.lua --lua-filter="$HOME"/typesetting/pandoc_lua_filters/author-info-blocks.lua --lua-filter="$HOME"/typesetting/pandoc_lua_filters/pagebreak.lua --filter=pandoc-crossref --citeproc -o $out + diff --git a/scripts/md2pdf b/scripts/md2pdf new file mode 100755 index 0000000..42285c6 --- /dev/null +++ b/scripts/md2pdf @@ -0,0 +1,10 @@ +#!/bin/bash + +#This script is used to compile md file using markdown +if [ "$2" = '' ]; then + out=${1/md/pdf} +else + out=$2 +fi +pandoc $1 --lua-filter="$HOME"/typesetting/pandoc_lua_filters/scholarly-metadata.lua --lua-filter="$HOME"/typesetting/pandoc_lua_filters/author-info-blocks.lua --filter=pandoc-crossref --citeproc --bibliography=/home/aselimov/typesetting/references.bib --csl=/home/aselimov/typesetting/csl/els.csl -o $out + diff --git a/templates/press.beamer b/templates/press.beamer new file mode 100644 index 0000000..3bed3e3 --- /dev/null +++ b/templates/press.beamer @@ -0,0 +1,517 @@ +% Options for packages loaded elsewhere +\PassOptionsToPackage{unicode$for(hyperrefoptions)$,$hyperrefoptions$$endfor$}{hyperref} +\PassOptionsToPackage{hyphens}{url} +$if(colorlinks)$ +\PassOptionsToPackage{dvipsnames,svgnames*,x11names*}{xcolor} +$endif$ +$if(dir)$ +$if(latex-dir-rtl)$ +\PassOptionsToPackage{RTLdocument}{bidi} +$endif$ +$endif$ +$if(CJKmainfont)$ +\PassOptionsToPackage{space}{xeCJK} +$endif$ +% +\documentclass[ +14pt, +$if(lang)$ + $babel-lang$, +$endif$ +$if(papersize)$ + $papersize$paper, +$endif$ +$if(beamer)$ + ignorenonframetext, +$if(handout)$ + handout, +$endif$ +$if(aspectratio)$ + aspectratio=$aspectratio$, +$endif$ +$endif$ +$for(classoption)$ + $classoption$$sep$, +$endfor$ +]{$documentclass$} +$if(beamer)$ +$if(background-image)$ +\usebackgroundtemplate{% + \includegraphics[width=\paperwidth]{$background-image$}% +} +$endif$ +\usepackage{pgfpages} +\setbeamertemplate{caption}[numbered] +\setbeamertemplate{caption label separator}{: } +\setbeamercolor{caption name}{fg=normal text.fg} +\setbeamerfont{footnote}{size=\scriptsize} +\beamertemplatenavigationsymbols$if(navigation)$$navigation$$else$empty$endif$ +$for(beameroption)$ +\setbeameroption{$beameroption$} +$endfor$ +% Prevent slide breaks in the middle of a paragraph +\widowpenalties 1 10000 +\raggedbottom +$if(section-titles)$ +\setbeamertemplate{part page}{ + \centering + \begin{beamercolorbox}[sep=16pt,center]{part title} + \usebeamerfont{part title}\insertpart\par + \end{beamercolorbox} +} +\setbeamertemplate{section page}{ + \centering + \begin{beamercolorbox}[sep=12pt,center]{part title} + \usebeamerfont{section title}\insertsection\par + \end{beamercolorbox} +} +\setbeamertemplate{subsection page}{ + \centering + \begin{beamercolorbox}[sep=8pt,center]{part title} + \usebeamerfont{subsection title}\insertsubsection\par + \end{beamercolorbox} +} +\AtBeginPart{ + \frame{\partpage} +} +\AtBeginSection{ + \ifbibliography + \else + \frame{\sectionpage} + \fi +} +\AtBeginSubsection{ + \frame{\subsectionpage} +} +$endif$ +$endif$ +$if(beamerarticle)$ +\usepackage{beamerarticle} % needs to be loaded first +$endif$ +$if(fontfamily)$ +\usepackage[$for(fontfamilyoptions)$$fontfamilyoptions$$sep$,$endfor$]{$fontfamily$} +$else$ +\usepackage{lmodern} +$endif$ +$if(linestretch)$ +\usepackage{setspace} +$endif$ +\usepackage{amssymb,amsmath} +\usepackage{ifxetex,ifluatex} +\ifnum 0\ifxetex 1\fi\ifluatex 1\fi=0 % if pdftex + \usepackage[$if(fontenc)$$fontenc$$else$T1$endif$]{fontenc} + \usepackage[utf8]{inputenc} + \usepackage{textcomp} % provide euro and other symbols +\else % if luatex or xetex +$if(mathspec)$ + \ifxetex + \usepackage{mathspec} + \else + \usepackage{unicode-math} + \fi +$else$ + \usepackage{unicode-math} +$endif$ + \defaultfontfeatures{Scale=MatchLowercase} + \defaultfontfeatures[\rmfamily]{Ligatures=TeX,Scale=1} +$if(mainfont)$ + \setmainfont[$for(mainfontoptions)$$mainfontoptions$$sep$,$endfor$]{$mainfont$} +$endif$ +$if(sansfont)$ + \setsansfont[$for(sansfontoptions)$$sansfontoptions$$sep$,$endfor$]{$sansfont$} +$endif$ +$if(monofont)$ + \setmonofont[$for(monofontoptions)$$monofontoptions$$sep$,$endfor$]{$monofont$} +$endif$ +$for(fontfamilies)$ + \newfontfamily{$fontfamilies.name$}[$for(fontfamilies.options)$$fontfamilies.options$$sep$,$endfor$]{$fontfamilies.font$} +$endfor$ +$if(mathfont)$ +$if(mathspec)$ + \ifxetex + \setmathfont(Digits,Latin,Greek)[$for(mathfontoptions)$$mathfontoptions$$sep$,$endfor$]{$mathfont$} + \else + \setmathfont[$for(mathfontoptions)$$mathfontoptions$$sep$,$endfor$]{$mathfont$} + \fi +$else$ + \setmathfont[$for(mathfontoptions)$$mathfontoptions$$sep$,$endfor$]{$mathfont$} +$endif$ +$endif$ +$if(CJKmainfont)$ + \ifxetex + \usepackage{xeCJK} + \setCJKmainfont[$for(CJKoptions)$$CJKoptions$$sep$,$endfor$]{$CJKmainfont$} + \fi +$endif$ +$if(luatexjapresetoptions)$ + \ifluatex + \usepackage[$for(luatexjapresetoptions)$$luatexjapresetoptions$$sep$,$endfor$]{luatexja-preset} + \fi +$endif$ +$if(CJKmainfont)$ + \ifluatex + \usepackage[$for(luatexjafontspecoptions)$$luatexjafontspecoptions$$sep$,$endfor$]{luatexja-fontspec} + \setmainjfont[$for(CJKoptions)$$CJKoptions$$sep$,$endfor$]{$CJKmainfont$} + \fi +$endif$ +\fi +$if(beamer)$ +$if(theme)$ +\usetheme[$for(themeoptions)$$themeoptions$$sep$,$endfor$]{$theme$} +\definecolor{red}{RGB}{181, 23, 0} +\definecolor{blue}{RGB}{0, 118, 186} +\definecolor{gray}{RGB}{146, 146, 146} +$endif$ +$if(colortheme)$ +\usecolortheme{$colortheme$} +$endif$ +$if(fonttheme)$ +\usefonttheme{$fonttheme$} +$endif$ +$if(mainfont)$ +\usefonttheme{serif} % use mainfont rather than sansfont for slide text +$endif$ +$if(innertheme)$ +\useinnertheme{$innertheme$} +$endif$ +$if(outertheme)$ +\useoutertheme{$outertheme$} +$endif$ +$endif$ +% Use upquote if available, for straight quotes in verbatim environments +\IfFileExists{upquote.sty}{\usepackage{upquote}}{} +\IfFileExists{microtype.sty}{% use microtype if available + \usepackage[$for(microtypeoptions)$$microtypeoptions$$sep$,$endfor$]{microtype} + \UseMicrotypeSet[protrusion]{basicmath} % disable protrusion for tt fonts +}{} +$if(indent)$ +$else$ +\makeatletter +\@ifundefined{KOMAClassName}{% if non-KOMA class + \IfFileExists{parskip.sty}{% + \usepackage{parskip} + }{% else + \setlength{\parindent}{0pt} + \setlength{\parskip}{6pt plus 2pt minus 1pt}} +}{% if KOMA class + \KOMAoptions{parskip=half}} +\makeatother +$endif$ +$if(verbatim-in-note)$ +\usepackage{fancyvrb} +$endif$ +\usepackage{xcolor} +\IfFileExists{xurl.sty}{\usepackage{xurl}}{} % add URL line breaks if available +\IfFileExists{bookmark.sty}{\usepackage{bookmark}}{\usepackage{hyperref}} +\setlength{\abovecaptionskip}{0pt} +\hypersetup{ +$if(title-meta)$ + pdftitle={$title-meta$}, +$endif$ +$if(author-meta)$ + pdfauthor={$author-meta$}, +$endif$ +$if(lang)$ + pdflang={$lang$}, +$endif$ +$if(subject)$ + pdfsubject={$subject$}, +$endif$ +$if(keywords)$ + pdfkeywords={$for(keywords)$$keywords$$sep$, $endfor$}, +$endif$ +$if(colorlinks)$ + colorlinks=true, + linkcolor=$if(linkcolor)$$linkcolor$$else$Maroon$endif$, + filecolor=$if(filecolor)$$filecolor$$else$Maroon$endif$, + citecolor=$if(citecolor)$$citecolor$$else$Blue$endif$, + urlcolor=$if(urlcolor)$$urlcolor$$else$Blue$endif$, +$else$ + hidelinks, +$endif$ + pdfcreator={LaTeX via pandoc}} +\urlstyle{same} % disable monospaced font for URLs +$if(verbatim-in-note)$ +\VerbatimFootnotes % allow verbatim text in footnotes +$endif$ +$if(geometry)$ +$if(beamer)$ +\geometry{$for(geometry)$$geometry$$sep$,$endfor$} +$else$ +\usepackage[$for(geometry)$$geometry$$sep$,$endfor$]{geometry} +$endif$ +$endif$ +$if(beamer)$ +\newif\ifbibliography +$endif$ +$if(listings)$ +\usepackage{listings} +\newcommand{\passthrough}[1]{#1} +\lstset{defaultdialect=[5.3]Lua} +\lstset{defaultdialect=[x86masm]Assembler} +$endif$ +$if(lhs)$ +\lstnewenvironment{code}{\lstset{language=Haskell,basicstyle=\small\ttfamily}}{} +$endif$ +$if(highlighting-macros)$ +$highlighting-macros$ +$endif$ +$if(tables)$ +\usepackage{longtable,booktabs} +$if(beamer)$ +%\usepackage{caption} +% Make caption package work with longtable +\makeatletter +\def\fnum@table{\tablename~\thetable} +\makeatother +$else$ +% Correct order of tables after \paragraph or \subparagraph +\usepackage{etoolbox} +\makeatletter +\patchcmd\longtable{\par}{\if@noskipsec\mbox{}\fi\par}{}{} +\makeatother +% Allow footnotes in longtable head/foot +\IfFileExists{footnotehyper.sty}{\usepackage{footnotehyper}}{\usepackage{footnote}} +\makesavenoteenv{longtable} +$endif$ +$endif$ +$if(graphics)$ +\usepackage{graphicx} +\makeatletter +\def\maxwidth{\ifdim\Gin@nat@width>\linewidth\linewidth\else\Gin@nat@width\fi} +\def\maxheight{\ifdim\Gin@nat@height>\textheight\textheight\else\Gin@nat@height\fi} +\makeatother +% Scale images if necessary, so that they will not overflow the page +% margins by default, and it is still possible to overwrite the defaults +% using explicit options in \includegraphics[width, height, ...]{} +\setkeys{Gin}{width=\maxwidth,height=\maxheight,keepaspectratio} +% Set default figure placement to htbp +\makeatletter +\def\fps@figure{htbp} +\makeatother +$endif$ +$if(links-as-notes)$ +% Make links footnotes instead of hotlinks: +\DeclareRobustCommand{\href}[2]{#2\footnote{\url{#1}}} +$endif$ +$if(strikeout)$ +\usepackage[normalem]{ulem} +% Avoid problems with \sout in headers with hyperref +\pdfstringdefDisableCommands{\renewcommand{\sout}{}} +$endif$ +\setlength{\emergencystretch}{3em} % prevent overfull lines +\providecommand{\tightlist}{% + \setlength{\itemsep}{0pt}\setlength{\parskip}{0pt}} +$if(numbersections)$ +\setcounter{secnumdepth}{$if(secnumdepth)$$secnumdepth$$else$5$endif$} +$else$ +\setcounter{secnumdepth}{-\maxdimen} % remove section numbering +$endif$ +$if(beamer)$ +$else$ +$if(block-headings)$ +% Make \paragraph and \subparagraph free-standing +\ifx\paragraph\undefined\else + \let\oldparagraph\paragraph + \renewcommand{\paragraph}[1]{\oldparagraph{#1}\mbox{}} +\fi +\ifx\subparagraph\undefined\else + \let\oldsubparagraph\subparagraph + \renewcommand{\subparagraph}[1]{\oldsubparagraph{#1}\mbox{}} +\fi +$endif$ +$endif$ +$if(pagestyle)$ +\pagestyle{$pagestyle$} +$endif$ +$for(header-includes)$ +$header-includes$ +$endfor$ +$if(lang)$ +\ifxetex + % Load polyglossia as late as possible: uses bidi with RTL langages (e.g. Hebrew, Arabic) + \usepackage{polyglossia} + \setmainlanguage[$for(polyglossia-lang.options)$$polyglossia-lang.options$$sep$,$endfor$]{$polyglossia-lang.name$} +$for(polyglossia-otherlangs)$ + \setotherlanguage[$for(polyglossia-otherlangs.options)$$polyglossia-otherlangs.options$$sep$,$endfor$]{$polyglossia-otherlangs.name$} +$endfor$ +\else + \usepackage[shorthands=off,$for(babel-otherlangs)$$babel-otherlangs$,$endfor$main=$babel-lang$]{babel} +$if(babel-newcommands)$ + $babel-newcommands$ +$endif$ +\fi +$endif$ +\ifluatex + \usepackage{selnolig} % disable illegal ligatures +\fi +$if(dir)$ +\ifxetex + % Load bidi as late as possible as it modifies e.g. graphicx + \usepackage{bidi} +\fi +\ifnum 0\ifxetex 1\fi\ifluatex 1\fi=0 % if pdftex + \TeXXeTstate=1 + \newcommand{\RL}[1]{\beginR #1\endR} + \newcommand{\LR}[1]{\beginL #1\endL} + \newenvironment{RTL}{\beginR}{\endR} + \newenvironment{LTR}{\beginL}{\endL} +\fi +$endif$ +$if(natbib)$ +\usepackage[$natbiboptions$]{natbib} +\bibliographystyle{$if(biblio-style)$$biblio-style$$else$plainnat$endif$} +$endif$ +$if(biblatex)$ +\usepackage[$if(biblio-style)$style=$biblio-style$,$endif$$for(biblatexoptions)$$biblatexoptions$$sep$,$endfor$]{biblatex} +$for(bibliography)$ +\addbibresource{$bibliography$} +$endfor$ +$endif$ +$if(csl-refs)$ +\newlength{\cslhangindent} +\setlength{\cslhangindent}{1.5em} +\newlength{\csllabelwidth} +\setlength{\csllabelwidth}{3em} +\newenvironment{CSLReferences}[3] % #1 hanging-ident, #2 entry spacing + {% don't indent paragraphs + \setlength{\parindent}{0pt} + % turn on hanging indent if param 1 is 1 + \ifodd #1 \everypar{\setlength{\hangindent}{\cslhangindent}}\ignorespaces\fi + % set entry spacing + \ifnum #2 > 0 + \setlength{\parskip}{#2\baselineskip} + \fi + }% + {} +\usepackage{calc} % for \widthof, \maxof +\newcommand{\CSLBlock}[1]{#1\hfill\break} +\newcommand{\CSLLeftMargin}[1]{\parbox[t]{\maxof{\widthof{#1}}{\csllabelwidth}}{#1}} +\newcommand{\CSLRightInline}[1]{\parbox[t]{\linewidth}{#1}} +\newcommand{\CSLIndent}[1]{\hspace{\cslhangindent}#1} +$endif$ + +$if(title)$ +\title{$title$$if(thanks)$\thanks{$thanks$}$endif$} +$endif$ +$if(subtitle)$ +$if(beamer)$ +$else$ +\usepackage{etoolbox} +\makeatletter +\providecommand{\subtitle}[1]{% add subtitle to \maketitle + \apptocmd{\@title}{\par {\large #1 \par}}{}{} +} +\makeatother +$endif$ +\subtitle{$subtitle$} +$endif$ +\author{$for(author)$$author$$sep$ \and $endfor$} +\date{$date$} +$if(beamer)$ +$if(institute)$ +\institute{$for(institute)$$institute$$sep$ \and $endfor$} +$endif$ +$if(titlegraphic)$ +\titlegraphic{\includegraphics{$titlegraphic$}} +$endif$ +$if(logo)$ +\logo{\includegraphics{$logo$}} +$endif$ +$endif$ + +\begin{document} +$if(has-frontmatter)$ +\frontmatter +$endif$ +$if(title)$ +$if(beamer)$ +\frame{\titlepage} +$else$ +\maketitle +$endif$ +$if(abstract)$ +\begin{abstract} +$abstract$ +\end{abstract} +$endif$ +$endif$ + +$for(include-before)$ +$include-before$ + +$endfor$ +$if(toc)$ +$if(toc-title)$ +\renewcommand*\contentsname{$toc-title$} +$endif$ +$if(beamer)$ +\begin{frame}[allowframebreaks] +$if(toc-title)$ + \frametitle{$toc-title$} +$endif$ + \tableofcontents[hideallsubsections] +\end{frame} +$else$ +{ +$if(colorlinks)$ +\hypersetup{linkcolor=$if(toccolor)$$toccolor$$else$$endif$} +$endif$ +\setcounter{tocdepth}{$toc-depth$} +\tableofcontents +} +$endif$ +$endif$ +$if(lot)$ +\listoftables +$endif$ +$if(lof)$ +\listoffigures +$endif$ +$if(linestretch)$ +\setstretch{$linestretch$} +$endif$ +$if(has-frontmatter)$ +\mainmatter +$endif$ +$body$ + +$if(has-frontmatter)$ +\backmatter +$endif$ +$if(natbib)$ +$if(bibliography)$ +$if(biblio-title)$ +$if(has-chapters)$ +\renewcommand\bibname{$biblio-title$} +$else$ +\renewcommand\refname{$biblio-title$} +$endif$ +$endif$ +$if(beamer)$ +\begin{frame}[allowframebreaks]{$biblio-title$} + \bibliographytrue +$endif$ + \bibliography{$for(bibliography)$$bibliography$$sep$,$endfor$} +$if(beamer)$ +\end{frame} +$endif$ + +$endif$ +$endif$ +$if(biblatex)$ +$if(beamer)$ +\begin{frame}[allowframebreaks]{$biblio-title$} + \bibliographytrue + \printbibliography[heading=none] +\end{frame} +$else$ +\printbibliography$if(biblio-title)$[title=$biblio-title$]$endif$ +$endif$ + +$endif$ +$for(include-after)$ +$include-after$ + +$endfor$ +\end{document}