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Journal Article

DIST: A dislocation-simulation toolkit


Pei,  Zongrui
Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA;
Ab Initio Thermodynamics, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Pei, Z. (2018). DIST: A dislocation-simulation toolkit. Computer Physics Communications, 233, 44-50. doi:10.1016/j.cpc.2018.06.021.

Cite as: http://hdl.handle.net/21.11116/0000-0001-E7C9-8
Dislocations are important defects determining the mechanical properties in metallic materials for structural applications. In order to simulate dislocations, either generalized stacking faults (GSFs) or atomistic dislocation structures need to be constructed firstly. So far there is a lack of light toolkit to help easily generate supercells with GSFs or dislocations. Easy-to-use independent tools to generate any screw or edge dislocations in any crystal structures, will reduce the barrier for dislocation simulations and probably attract more beginners to embark on such mechanical-properties related simulations. Based on an effective algorithm we develop a toolkit for dislocation simulations using Python, a computer language that is readily available in almost all operation systems. Besides, this toolkit also includes tools for multi-scale Peierls–Nabarro modeling of dislocations with gamma surfaces as the key input information. This part is written in C++ language. © 2018