An automatic and simple method for specifying dislocation features in atomistic simulations

FZ Dai and WZ Zhang, COMPUTER PHYSICS COMMUNICATIONS, 188, 103-109 (2015).

DOI: 10.1016/j.cpc.2014.11.014

An important aspect of atomistic simulations of imperfect crystalline materials is the characterization of dislocations. In this paper, we propose the use of singular values and singular vectors of the Nye tensor to specify the features of dislocations, including the cores, nodes, Burgers vectors and line directions. Atoms locate in dislocation cores and nodes are identified by non-trivial singular values of the Nye tensor, while Burgers vector direction and line direction are specified by those singular vectors corresponding to the biggest singular value. This method provides a powerful, intuitive and automatic tool for characterizing dislocations from simulation data. Its validity for characterizing dislocations is verified with three examples. (C) 2014 Elsevier B.V. All rights reserved.

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