InPDislocs

Thomas Rocke PhD Project investigating dislocation mobility in InP

Numbered directories match to sections from the PhD thesis

build_lammps is a bash script which clones and installs LAMMPS from source, with the required packages.

7.2 Defect Convergence

Convergence of the choice of force tolerance on total energy of a stacking fault, point defect, and dislocation structure. Also convergence of finite size effects for point defects (distance between periodic images of the defect), stacking faults (separation of periodic images of the stacking fault plane), and dislocations (radius of the dislocation cylinder).

7.3 Dislocation <-> Point Defect Interactions

Heatmaps of point defect formation energies as a function of position relative to the dislocation core. Screw, 60degree perfect cores are tested, as well as the 30degree and 90degree partial dislocation cores.

7.4 Stacking Fault <-> Point Defect Interactions

Point defect migration barriers close to a stacking fault, using NEB and transition state theory.

8.2 Point Defect Migration Under Strain

Point defect migration NEB barriers under applied strain

8.3 Dislocation Dissociation Under Strain

Predicted dissociation lengths of screw and 60degree dislocations under applied strain, using the NEB method and transition state theory

Utils

Extra python scripts and files used as utilities to the main scripts

The ACE potential is also stored here.