dcreator 2.0.0: tool for inserting straight dislocations in crystals for atomistic simulations

Initial public release of dcreator 2.0.

dcreator is a parallel tool for inserting straight dislocations into atomistic configurations of crystals, for subsequent relaxation and molecular-dynamics simulation.

Unlike the elastic displacement field of a continuum dislocation, dcreator applies a simplified piecewise displacement: atoms far from the dislocation line are untouched, atoms in a strip of configurable width are shifted on a linear ramp, and atoms on the "slipped" side are rigidly shifted by the full Burgers vector. The displacement field is zero outside this strip, so a rectangular simulation box with periodic boundaries in the line direction and glide-plane-normal direction remains periodic without any box distortion.

This construction is particularly well suited to studies of extended dislocations in concentrated solid solutions, high-entropy alloys, and other compositionally disordered crystals, because it allows the initial splitting width between two Shockley partials of an extended dislocation to be chosen freely and independently of the equilibrium stacking-fault energy.

The implementation is in C11 with OpenMP parallelization, reads and writes LAMMPS data and dump formats as well as IMD checkpoints, and ships with Python (pydcreator) and pyiron wrappers. It reproduces the output of the original (2000-era) dcreator exactly in its `symmetric` compatibility mode.

Author: Erik Bitzek, Max Planck Institute for Sustainable Materials, Düsseldorf, Germany.

The piecewise displacement construction was inspired by D. Rodney, "Molecular dynamics simulation of screw dislocations interacting with interstitial frank loops in a model FCC crystal", Acta Materialia 52 (3) (2004) 607-614.

If you use dcreator in published work please cite:
A. Vaid, D. Wei, E. Bitzek, S. Nasiri, M. Zaiser, "Pinning of extended dislocations in atomically disordered crystals", Acta Materialia 236 (2022) 118095. https://doi.org/10.1016/j.actamat.2022.118095

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI 38/1 – project number 460247524 (NFDI-MatWerk consortium).