• 文献标题:   Long-term dynamic stability of discrete dislocations in graphene at finite temperature
  • 文献类型:   Article
  • 作  者:   ARIZA MP, ORTIZ M, SERRANO R
  • 作者关键词:   graphene, discrete dislocation, molecular dynamic, dynamic stability, finite temperature
  • 出版物名称:   INTERNATIONAL JOURNAL OF FRACTURE
  • ISSN:   0376-9429
  • 通讯作者地址:   Univ Seville
  • 被引频次:   14
  • DOI:   10.1007/s10704-010-9527-0
  • 出版年:   2010

▎ 摘  要

We present an assessment of the finite-temperature dynamical stability of discrete dislocations in graphene. In order to ascertain stability, we insert discrete dislocation quadrupole configurations into molecular dynamics calculations as initial conditions. In calculations we use Sandia National Laboratories Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and the Adaptive Intermolecular Reactive Empirical Bond-Order (AIREBO) potential. The analysis shows that the core structures predicted by discrete dislocation theory are dynamically stable up to temperatures of 2,500 K, though they tend to relax somewhat in the course of molecular dynamics. In addition, we find that discrete dislocation theory accurately predicts energies, though it exhibits a slight overly-stiff bias.