A Python package for setting up atomistic and multiscale calculations of the structure and properties of dislocations, disclinations, and other topological defects.
CURRENT FEATURES
- Compatible with the molecular statics code GULP and the DFT codes Quantum Espresso and CASTEP.
- Cluster based modelling of edge and screw dislocation core structures and energies in GULP.
- Dislocation multipole simulations.
- Impurity segregation energies.
- Calculation of generalised stacking fault energies for gamma surface construction.
- Semidiscrete Peierls-Nabarro modelling of dislocation structure and mobility.
- Generation of displacement fields for general anisotropic media using the Stroh formalism.
- Visualization of displacement fields and core structures.
PLANNED FEATURES
- Integration with LAMMPS for molecular dynamics calculations
- Kinetic Monte Carlo modelling of finite temperature dislocation mobility.
- Direct calculation of Peierls stress using dipoles embedded in supercells with periodic boundary conditions.