• 文献标题:   Finite Temperature Lattice Properties of Graphene beyond the Quasiharmonic Approximation
  • 文献类型:   Article
  • 作  者:   ZAKHARCHENKO KV, KATSNELSON MI, FASOLINO A
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW LETTERS
  • ISSN:   0031-9007 EI 1079-7114
  • 通讯作者地址:   Radboud Univ Nijmegen
  • 被引频次:   281
  • DOI:   10.1103/PhysRevLett.102.046808
  • 出版年:   2009

▎ 摘  要

The thermal and mechanical stability of graphene is important for many potential applications in nanotechnology. We calculate the temperature dependence of the lattice parameter, elastic properties, and heat capacity by means of atomistic Monte Carlo simulations that allow us to go beyond the quasiharmonic approximation. We predict an unusual, nonmonotonic, behavior of the lattice parameter with a minimum at T approximate to 900 K and of the shear modulus with a maximum at the same temperature. The Poisson ratio in graphene is found to be small approximate to 0.1 in a broad temperature interval.