Volume 29, Issue 4
Blended Ghost Force Correction Method for 3D Crystalline Defects

Lidong FangLei Zhang

Commun. Comput. Phys., 29 (2021), pp. 1246-1272.

Published online: 2021-02

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  • 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.

  • Keywords

Multiscale computational method, atomistic/continuum coupling, crystalline defects, blending method, ghost force correction, many-body interaction potential.

  • AMS Subject Headings

65N12, 65N50, 70C20, 74G65, 82D25

  • Copyright

COPYRIGHT: © Global Science Press

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@Article{CiCP-29-1246, author = {Fang , Lidong and Zhang , Lei}, title = {Blended Ghost Force Correction Method for 3D Crystalline Defects}, journal = {Communications in Computational Physics}, year = {2021}, volume = {29}, number = {4}, pages = {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.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.OA-2020-0107}, url = {http://global-sci.org/intro/article_detail/cicp/18650.html} }
TY - JOUR T1 - Blended Ghost Force Correction Method for 3D Crystalline Defects AU - Fang , Lidong AU - Zhang , Lei JO - Communications in Computational Physics VL - 4 SP - 1246 EP - 1272 PY - 2021 DA - 2021/02 SN - 29 DO - http://doi.org/10.4208/cicp.OA-2020-0107 UR - https://global-sci.org/intro/article_detail/cicp/18650.html KW - Multiscale computational method, atomistic/continuum coupling, crystalline defects, blending method, ghost force correction, many-body interaction potential. AB -

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.

Lidong Fang & Lei Zhang. (2021). Blended Ghost Force Correction Method for 3D Crystalline Defects. Communications in Computational Physics. 29 (4). 1246-1272. doi:10.4208/cicp.OA-2020-0107
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