Scripts to generate systems containing dipoles of dislocations to be used to run molecular dynamics simulations with Lammps. All the dislocations are of the type 1/2<111> and the glide plane is {110} in b.c.c. crystals (Fe).
The character of the dislocations is given by their angle, as shown in the following table. The x, y and z values represent the orientation of the crystal in the simulation box. For each dislocation character, a folder is included. To generate the system, execute the bash file main_Fe_mixed.sh. It produces a file called data.FeC_mixed_Relaxed containing the dislocation dipole (and an interstitial C atom.)
The boxes are oriented in such a way that the dislocation line is parallel to the z direction,and the glide plane is y. b_x and b_z correspond to the edge and screw components of the burgers vector of the dislocations.
| Angle | x | y | z | b_x | b_z |
|---|---|---|---|---|---|
| 0.000000 | [1, 2, 1] | [-1, 0, 1] | [1, -1, 1] | 0.000000 | 2.472773 |
| 10.024988 | [1, 3, 1] | [-1, 0, 1] | [3, -2, 3] | 0.430455 | 2.435018 |
| 19.471221 | [1, 1, 1] | [-1, 0, 1] | [1, -2, 1] | 0.824258 | 2.331353 |
| 29.496208 | [3, 2, 3] | [-1, 0, 1] | [1, -3, 1] | 1.217509 | 2.152273 |
| 35.264390 | [0, 1, 0] | [-1, 0, 1] | [1, 0, 1] | 1.427656 | 2.019011 |
| 54.735610 | [1, 0, 1] | [-1, 0, 1] | [0, -1, 0] | 2.019011 | 1.427656 |
| 60.503792 | [-1, 3, -1] | [-1, 0, 1] | [3, 2, 3] | 2.152273 | 1.217509 |
| 70.528779 | [-1, 2, -1] | [-1, 0, 1] | [1, 1, 1] | 2.331353 | 0.824258 |
| 79.975012 | [3, -2, 3] | [-1, 0, 1] | [-1, -3, -1] | 2.435018 | 0.430455 |
| 90.000000 | [1, -1, 1] | [-1, 0, 1] | [-1, -2, -1] | 2.472773 | 0.000000 |
Included is also the script ListMixedDislocations.py, which can be used to calculate all the 1/2<111> dislocations on {110} planes in b.c.c. crystals.