• 文献标题:   Nitrogen doping and vacancy effects on the mechanical properties of graphene: A molecular dynamics study
  • 文献类型:   Article
  • 作  者:   MORTAZAVI B, AHZI S, TONIAZZO V, REMOND Y
  • 作者关键词:   graphene, molecular dynamic, nitrogen doping, vacancy, mechanical propertie
  • 出版物名称:   PHYSICS LETTERS A
  • ISSN:   0375-9601 EI 1873-2429
  • 通讯作者地址:   Univ Strasbourg
  • 被引频次:   44
  • DOI:   10.1016/j.physleta.2011.11.034
  • 出版年:   2012

▎ 摘  要

In this Letter, we used classical Molecular Dynamics (MD) simulations to investigate the tensile behavior of graphene. The validity of the proposed MD architecture is verified by comparing the simulation results with the available experimental results. By performing uniaxial tension simulations, we studied the effects of strain rate, chirality, nanoribbons width and number of atomic planes on the mechanical properties of graphene. We particularly investigated the effects of doped nitrogen atoms and point vacancies concentrations on the Young's modulus and tensile strength of graphene. By plotting the deformation process of graphene at various strain levels, the failure behavior is discussed. (C) 2012 Elsevier B.V. All rights reserved.