Coarse-grained molecular dynamics model and mechanical properties of multi-layer graphene - 文章详情页

作者：

Yang, Q. (Yang, Q..) | Shang, J. (Shang, J..) | Liu, X. (Liu, X..) (学者：刘晓)

收录：

Scopus PKU CSCD

摘要：

To　investigate　the　behavior　of　multi-layer　graphene　(MLG)　and　other　graphene　assemblies　effectively,　a　coarse-grained　molecular　dynamics　(CG-MD)　method　was　developed,　which　conquers　the　limitations　of　experimental　observations　and　full　atom　simulation　to　some　extent.　The　CG-MD　method　based　on　Tersoff　potential　was　used　to　simulate　large　scale　graphene.　The　coordinates　of　the　model　were　needed　in　the　process　of　computation,　which　greatly　reduced　the　time　of　modeling.　The　comparison　between　the　results　of　full　atom　model　and　CG-MD　model　was　made.　It　is　proved　that　the　CG-MD　model　can　predict　the　tensile　behavior　of　MLG　accurately　and　it　has　great　significance　to　producing　graphene　fiber　with　high　performance.　©　2016,　Editorial　Department　of　Journal　of　Beijing　University　of　Technology.　All　right　reserved.

关键词：

Coarse-grained model; Failure strength; Mechanical properties; Molecular dynamics simulation; Multi-layer graphene

作者机构：

[ 1 ] [Yang, Q.]College of Mechanical Engineering and Applied Electronics Technology, Beijing University of Technology, Beijing, 100124, China
[ 2 ] [Shang, J.]College of Mechanical Engineering and Applied Electronics Technology, Beijing University of Technology, Beijing, 100124, China
[ 3 ] [Liu, X.]College of Mechanical Engineering and Applied Electronics Technology, Beijing University of Technology, Beijing, 100124, China

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