A general method to construct dislocations in atomistic simulations

JY Zhang and WZ Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 035008 (2019).

DOI: 10.1088/1361-651X/ab021a

An important aspect of atomistic simulations of dislocations is the construction of the initial dislocation configurations. However, limited configurations can be constructed by previous methods, impeding the simulations of a general dislocation configuration in real materials. In this paper, we develop a simple and general method for constructing dislocations with arbitrary shapes specified by the users, realising the Volterra process at the atomic level. Examples of its applications to a dislocation helix, the partial dislocations, the multi-dislocation configurations, and the dislocations in the imperfect crystal are presented, showing the capacity and robustness of the present method.

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