disloPy

A Python package for setting up atomistic and multiscale calculations of the structure and properties of dislocations, disclinations, and other topological defects.

CURRENT FEATURES

1. Compatible with the molecular statics code GULP and the DFT codes Quantum Espresso and CASTEP.
2. Cluster based modelling of edge and screw dislocation core structures and energies in GULP.
3. Dislocation multipole simulations.
4. Impurity segregation energies.
5. Calculation of generalised stacking fault energies for gamma surface construction.
6. Semidiscrete Peierls-Nabarro modelling of dislocation structure and mobility.
7. Generation of displacement fields for general anisotropic media using the Stroh formalism.
8. Visualization of displacement fields and core structures.

PLANNED FEATURES

1. Integration with LAMMPS for molecular dynamics calculations
2. Kinetic Monte Carlo modelling of finite temperature dislocation mobility.
3. Direct calculation of Peierls stress using dipoles embedded in supercells with periodic boundary conditions.