• 文献标题:   Temperature-dependent negative Poisson's ratio of monolayer graphene: Prediction from molecular dynamics simulations
  • 文献类型:   Article
  • 作  者:   FAN Y, XIANG Y, SHEN HS
  • 作者关键词:   monolayer graphene, negative poisson s ratio, negative temperature expansion coefficient, temperaturedependent propertie
  • 出版物名称:   NANOTECHNOLOGY REVIEWS
  • ISSN:   2191-9089 EI 2191-9097
  • 通讯作者地址:   Shanghai Jiao Tong Univ
  • 被引频次:   4
  • DOI:   10.1515/ntrev-2019-0037
  • 出版年:   2019

▎ 摘  要

A temperature-dependent intrinsic property of monolayer graphene, the negative Poisson's ratio (NPR), is investigated in the present study. The classical molecular dynamics (MD) method is employed and the Erhart-Albe hybrid potential, i.e. the combination of the reactive empirical bond order (REBO) and the Tersoff potentials, is used for the graphene sheet in the numerical simulation. In the simulation process, the graphene sheet is assumed to be free standing with in-plane periodical boundary condition and under an ambient temperature up to 1000 K. Our study shows that the graphene NPR is decreased with the increase of temperature. Besides, we also perform the simulation of the graphene negative temperature expansion coefficient (NTEC) as an indirect validation of the present MD model. The characteristics of the nonlinear variations for both the NPR and the NTEC of a pristine graphene sheet are investigated. Our MD results at low temperature (0.1 K) further prove the intrinsic and anisotropic property of NPR for graphene.