• 文献标题:   Effect of Vacancy Defects on the Young's Modulus and Fracture Strength of Graphene: A Molecular Dynamics Study
  • 文献类型:   Article
  • 作  者:   ZHU J, HE M, QIU F
  • 作者关键词:   graphene, mechanical propertie, molecular dynamics simulation, vacancy defect
  • 出版物名称:   CHINESE JOURNAL OF CHEMISTRY
  • ISSN:   1001-604X EI 1614-7065
  • 通讯作者地址:   Fudan Univ
  • 被引频次:   22
  • DOI:   10.1002/cjoc.201200505
  • 出版年:   2012

▎ 摘  要

The Young's modulus of graphene with various rectangular and circular vacancy defects is investigated by molecular dynamics simulation. By comparing with the results calculated from an effective spring model, it is demonstrated that the Young's modulus of graphene is largely correlated to the size of vacancy defects perpendicular to the stretching direction. And a linear reduction of Young's modulus with the increasing concentration of mono-atomic-vacancy defects (i.e., the slope of -0.03) is also observed. The fracture behavior of graphene, including the fracture strength, crack initiation and propagation are then studied by the molecular dynamics simulation, the effective spring model, and the quantized fracture mechanics. The blunting effect of vacancy edges is demonstrated, and the characterized crack tip radius of 4.44 angstrom is observed.