Year: 2021
Author: Lidong Fang, Lei Zhang
Communications in Computational Physics, Vol. 29 (2021), Iss. 4 : pp. 1246–1272
Abstract
Atomistic/continuum coupling method is a class of multiscale computational method for the efficient simulation of crystalline defects. The recently developed blended ghost force correction (BGFC) method combines the efficiency of blending methods and the accuracy of quasi-nonlocal (QNL) type methods. BGFC method can be applied to multi-body interaction potentials and general interfaces. In this paper, we present the formulation, implementation and analysis of the BGFC method in three dimensions. In particular, we focus on the difference and connection with other blending variants, such as energy based blended quasi-continuum method (BQCE) and force based blended quasi-continuum method (BQCF). The theoretical results are justified by a few benchmark numerical experiments with point defects and microcrack in the three dimensional face-centered cubic (FCC) lattice.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicp.OA-2020-0107
Communications in Computational Physics, Vol. 29 (2021), Iss. 4 : pp. 1246–1272
Published online: 2021-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 27
Keywords: Multiscale computational method atomistic/continuum coupling crystalline defects blending method ghost force correction many-body interaction potential.
Author Details
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Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics
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Liao, Mingjie
Wang, Yangshuai
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https://doi.org/10.1016/j.jcp.2023.112113 [Citations: 0]