A general method to construct dislocations in atomistic simulations

摘要

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.