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International Journal for Multiscale Computational Engineering

Impact factor: 1.103

ISSN Print: 1543-1649
ISSN Online: 1940-4352

International Journal for Multiscale Computational Engineering

DOI: 10.1615/IntJMultCompEng.2014010679
pages 411-421

DISLOCATION CORE RECONSTRUCTION BASED ON FINITE DEFORMATION APPROACH AND ITS APPLICATION TO 4H-SiC CRYSTAL

Jan Cholewinski
Department of Computational Science, Institute of Fundamental Technological Research, Polish Academy of Sciences, Pawinskiego 5b, 02-106 Warsaw, Poland
Marcin Mazdziarz
Department of Computational Science, Institute of Fundamental Technological Research, Polish Academy of Sciences, Pawinskiego 5b, 02-106 Warsaw, Poland
Grzegorz Jurczak
Department of Computational Science, Institute of Fundamental Technological Research, Polish Academy of Sciences, Pawinskiego 5b, 02-106 Warsaw, Poland
Pawel Dluzewski
Institute of Fundamental Technological Research, Polish Academy of Sciences, ul. Pawinskiego 5 B, 02-106 Warsaw, Poland

ABSTRACT

A proper reconstruction of discrete crystal structure with defects is an important problem in dislocation theory. Currently, procedures for dislocation core reconstruction presented in the literature usually neglect configuration changes. The present paper discusses a new approach, which uses an iterative algorithm to determine an atomistic configuration of the dislocation core. The mathematical background is based on finite deformation theory, in which an iterative algorithm searches for the new atomic configuration corresponding to the actual atomic configuration of the deformed crystal. Its application to the reconstruction of 4H-SiC crystal affected by the system of four threading dislocations is presented as an example. Molecular statics calculations suggest a lower potential energy, as well as dislocation core energy, per-atom energy, and per-atom stresses for the structure reconstructed by use of the iterative algorithm against the classical solution based on the Love's equations.