• 文献标题:   Strength and fracture behavior of graphene grain boundaries: effects of temperature, inflection, and symmetry from molecular dynamics
  • 文献类型:   Article
  • 作  者:   ZHANG H, DUAN Z, ZHANG XN, LIU C, ZHANG JF, ZHAO JJ
  • 作者关键词:  
  • 出版物名称:   PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  • ISSN:   1463-9076 EI 1463-9084
  • 通讯作者地址:   Dalian Univ Technol
  • 被引频次:   31
  • DOI:   10.1039/c3cp44716b
  • 出版年:   2013

▎ 摘  要

We present a molecular dynamic simulation on the mechanical strength and fracture behavior of graphene grain boundaries (GBs). The intrinsic strength, critical failure strain, and failure mechanism of graphene GBs mainly rely on the temperature and inflection angle, whereas the Young's modulus does not vary significantly with either temperature or boundary configuration. The overall intrinsic strengths of inflected GBs can be correlated with infection angle by a linear term, which is irrelevant to the system temperature. The initial failure sites of GBs locate either on the boundary line or inside the domain at high temperature.