An effective and easy-to-implement boundary condition for molecular dynamics simulations

Cheng Yuan, Jerry Zhijian Yang, Xiantao Li

Research output: Contribution to journalArticle

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.

Original languageEnglish (US)
Pages (from-to)192-205
Number of pages14
JournalCommunications in Computational Physics
Volume26
Issue number1
DOIs
StatePublished - Jan 1 2019

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boundary conditions
molecular dynamics
phonons
simulation
defects
geometry

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

Cite this

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An effective and easy-to-implement boundary condition for molecular dynamics simulations. / Yuan, Cheng; Yang, Jerry Zhijian; Li, Xiantao.

In: Communications in Computational Physics, Vol. 26, No. 1, 01.01.2019, p. 192-205.

Research output: Contribution to journalArticle

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