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25 lines
1.1 KiB
25 lines
1.1 KiB
4 years ago
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# CuNi Bicrystal Interface
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This example builds a bicrystal of CuNi with a semi-coherent interface. The interface region is rendered at full atomistic resolution and the bulk of the layers are coarse-grained.
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```sh
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#!/bin/bash
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#Build Copper CG region and atom pad
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cacmb --create Cu fcc 3.615 25 orient [-21-1] [011] [11-1] duplicate 7.44 6 4 Cu_cg.mb -ow
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cacmb --create Cu fcc 3.615 2 orient [-21-1] [011] [11-1] duplicate 93 75 3 Cu_atom.mb -ow
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#Build Nickel CG region and atom pad
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cacmb --create Ni fcc 3.52 25 orient [-21-1] [011] [11-1] duplicate 7.6409 6.16 4 Ni_cg.mb -ow
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cacmb --create Ni fcc 3.52 2 orient [-21-1] [011] [11-1] duplicate 95.511 77 3 Ni_atom.mb -ow
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#Merge all into one block keeping full atomistic resolution at the interface
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cacmb --merge z 4 Ni_cg.mb Ni_atom.mb Cu_atom.mb Cu_cg.mb -boundary pps cac_in.restart cac_in.xyz -ow
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#Delete leftover files
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rm Ni_cg.mb Ni_atom.mb Cu_atom.mb Cu_cg.mb
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```
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Below are the .xyz file render which shows the atomistic and coarse-grained regions and the common neighbor analysi of the interface.
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