8.1. Shockley partial loop
To create a Shockley partial dislocation loop,
Step 1:
Use the tool in subdirectory tools/Fcc to creat an FCC single crystal sample:
fcc_reg.lmp;
Step 2:
Open terminal, run the following command:
1CryDisGen para_file fcc_reg.lmp
Parameter file
Content of the para_file:
1#lines starting with '#' are comments
2#crystal region definition
3Region
4-x 1 0 0 # lattice orientation along x-axis
5-y 0 1 0 # lattice orientation along y-axis
6-z 0 0 1 # lattice orientation along z-axis
7-lat 3.615 # lattice constant
8-pbc 1 1 1 # boundary condition flags along x/y/z-axes: '1'for periodic, '0'for non-periodic
9
10#dislcoation
11nLoop 1 # number of dislocaiton loops
12Loop # label for dislocation loop section
13-bv -1 2 -1 # orientation of Burgers vector
14-bs 1/6 # scalar coefficient of Burgers vector, e.g., 1/2 in 1/2<110>
15-dnorm 1 1 1 # normal direction of dislocation plane
16-dc 0. 0. 0 # center of dislocation loop
17-dr 25 # radius of dislocaiton loop
18-lx -1 1 0 # local x-axis on dislocation plane
19-ly -1 -1 2 # local y-axis on dislocation plane
20-ndisl 10 # number of segments/vertices in a discretized dislocation loop