Merge ft--disl
This commit is contained in:
Alex Selimov
commit
5370a5d26b
@ -14,7 +14,7 @@ subroutine call_option(option, arg_pos)
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character(len=100), intent(in) :: option
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select case(trim(adjustl(option)))
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case('-dislgen', '-disloop','-vacancydisloop')
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case('-disl','-dislgen', '-disloop','-vacancydisloop')
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call dislocation(option, arg_pos)
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case('-group')
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call group(arg_pos)
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146
src/opt_disl.f90
146
src/opt_disl.f90
@ -9,6 +9,7 @@ module opt_disl
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implicit none
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integer :: vloop_size ! Number of atoms to remove in planar vacancy cluster
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integer :: iline, islip_plane
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real(kind=dp), dimension(3) :: line, slip_plane, centroid!dislocation line, slip plane vectors, centroid,
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real(kind=dp) :: burgers(3) !burgers vector of loop
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real(kind=dp) :: poisson, char_angle, lattice_parameter!Poisson ratio and character angle, lattice_parameter for burgers vector
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@ -31,6 +32,9 @@ module opt_disl
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print *, '--------------------Option Dislocation-----------------------'
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select case(trim(adjustl(option)))
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case('-disl')
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call parse_disl(arg_pos)
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call disl
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case('-dislgen')
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call parse_dislgen(arg_pos)
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call dislgen
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@ -43,6 +47,148 @@ module opt_disl
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end select
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end subroutine dislocation
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subroutine parse_disl(arg_pos)
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!Parse disl command
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integer, intent(inout) :: arg_pos
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integer :: i,arglen
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character(len=100) :: textholder
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character(len=1) :: parse_dim
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!Parse all of the commands
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arg_pos = arg_pos + 1
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line(:) = 0.0_dp
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call get_command_argument(arg_pos, parse_dim, arglen)
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if (arglen==0) STOP "Missing line dim in disl command"
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select case(parse_dim)
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case('x','X')
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iline=1
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case('y','Y')
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iline=2
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case('z','Z')
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iline=3
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end select
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arg_pos=arg_pos + 1
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call get_command_argument(arg_pos, parse_dim, arglen)
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if (arglen==0) STOP "Missing plane dim in disl command"
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select case(parse_dim)
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case('x','X')
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islip_plane=1
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case('y','Y')
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islip_plane=2
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case('z','Z')
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islip_plane=3
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end select
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do i = 1, 3
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arg_pos = arg_pos + 1
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call get_command_argument(arg_pos, textholder, arglen)
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if (arglen==0) STOP "Missing centroid in disl command"
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call parse_pos(i, textholder, centroid(i))
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end do
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arg_pos = arg_pos + 1
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call get_command_argument(arg_pos, textholder, arglen)
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if (arglen==0) STOP "Missing parameter in disl command"
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read(textholder, *) b
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arg_pos = arg_pos + 1
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call get_command_argument(arg_pos, textholder, arglen)
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if (arglen==0) STOP "Missing character angle in disl command"
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read(textholder, *) char_angle
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arg_pos = arg_pos + 1
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call get_command_argument(arg_pos, textholder, arglen)
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if (arglen==0) STOP "Missing poisson in disl command"
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read(textholder, *) poisson
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arg_pos = arg_pos + 1
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end subroutine parse_disl
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subroutine disl
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!This subroutine creates the actual dislocation
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integer :: i, sub_box, inod, ibasis, ix, iy, iz
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real(kind=dp) :: ss_ori(3,3), ss_inv(3,3), be, bs, slipx(3), disp_transform(3,3), inv_transform(3,3), &
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actan, r(3), disp(3)
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print *, "Dislocation with centroid ", centroid, " is inserted"
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!Calculate screw and edge burgers vectors
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be = sin(char_angle*pi/180.0_dp)*b
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bs = cos(char_angle*pi/180.0_dp)*b
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!Map box dimensions to dislocation dimensions, iz is along the dislocation line and iy is along the slip plane
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iz = iline
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iy = islip_plane
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do i = 1, 3
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if ((i /= iy).and.(i /=iz)) then
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ix = i
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exit
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end if
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end do
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if(atom_num > 0) then
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do i = 1, atom_num
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r=r_atom(:,i) - centroid
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if (r(ix) == 0) then
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actan=pi/2
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else
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actan = datan2(r(iy),r(ix))
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end if
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if ((r(ix)**2 + r(iy)**2) == 0) cycle
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!This is the elastic displacement field for dislocation according to Hirth and Lowe
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disp(ix) = be/(2.0_dp*pi) * (actan + (r(ix)*r(iy))/(2.0_dp*(1.0_dp-poisson)*(r(ix)**2.0_dp + r(iy)**2.0_dp)))
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disp(iy) = -be/(2.0_dp*pi)*((1.0_dp-2.0_dp*poisson)/(4.0_dp-4.0_dp*poisson) * &
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log(r(ix)**2.0_dp + r(iy)**2.0_dp) &
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+ (r(ix)**2.0_dp - r(iy)**2.0_dp)/(4.0_dp*(1.0_dp-poisson)&
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*(r(ix)**2.0_dp+r(iy)**2.0_dp)))
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disp(3) = bs/(2.0_dp*pi) * actan
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r_atom(:,i) = r_atom(:,i) + disp
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end do
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end if
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if(ele_num > 0) then
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do i = 1, ele_num
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do inod=1, ng_node(lat_ele(i))
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do ibasis = 1, basisnum(lat_ele(i))
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r = r_node(:,ibasis,inod,i)-centroid
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if (r(ix) == 0) then
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actan = pi/2
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else
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actan = datan2(r(iy),r(ix))
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end if
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if ((r(ix)**2 + r(iy)**2) == 0) cycle
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!This is the elastic displacement field for dislocation according to Hirth and Lowe
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disp(ix) = be/(2.0_dp*pi)*(actan + (r(ix)*r(iy))/(2.0_dp*(1.0_dp-poisson)*(r(ix)**2.0_dp + r(iy)**2.0_dp)))
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disp(iy) = -be/(2.0_dp*pi)*((1.0_dp-2.0_dp*poisson)/(4.0_dp-4.0_dp*poisson) * &
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log(r(ix)**2.0_dp + r(iy)**2.0_dp) &
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+ (r(ix)**2.0_dp - r(iy)**2.0_dp)/(4.0_dp*(1.0_dp-poisson)&
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*(r(ix)**2.0_dp+r(iy)**2.0_dp)))
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disp(3) = bs/(2.0_dp*pi) * actan
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r_node(:,ibasis,inod,i) = r_node(:,ibasis,inod,i) + disp
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end do
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end do
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end do
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end if
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!Now make sure all atoms are wrapped back into the simulation cell
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call wrap_atoms
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end subroutine disl
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subroutine parse_dislgen(arg_pos)
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!Parse dislgen command
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@ -78,7 +78,7 @@ module opt_redef_box
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end subroutine redef_box
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subroutine parse_redef_box(arg_pos)
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subroutine parse_redef_box(arg_pos)
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!Parse the command
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integer, intent(inout) :: arg_pos
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