Year: 2019
Communications in Computational Physics, Vol. 26 (2019), Iss. 1 : pp. 192–205
Abstract
This paper presents an absorbing boundary condition for molecular dynamics simulations of materials defects. The purpose of the boundary condition is to eliminates spurious reflections of phonons at the boundary and minimize the finite size effect. In contrast to other existing methods, our emphasis is placed on the ease of implementation. In particular, we propose a method for which the implementation can be done within existing molecular dynamics code, and it is insensitive to lattice structure, the geometry and space dimension of the computational domain. To demonstrate the effectiveness, the results from two test problems are presented.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicp.OA-2018-0303
Communications in Computational Physics, Vol. 26 (2019), Iss. 1 : pp. 192–205
Published online: 2019-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 14
Keywords: Molecular dynamics boundary conditions dislocation crack Krylov space.