• 文献标题:   Long-range in-plane elastic displacement fields of double vacancies in graphene
  • 文献类型:   Article
  • 作  者:   GOLENTUS IE
  • 作者关键词:   graphene, double vacancy divacancy defect, forcedipole approximation, ppbeg
  • 出版物名称:   PHYSICA ELOWDIMENSIONAL SYSTEMS NANOSTRUCTURES
  • ISSN:   1386-9477 EI 1873-1759
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1016/j.physe.2021.115075
  • 出版年:   2022

▎ 摘  要

An analytical model based on the force-dipole approximation for an elastic 2D continuum is examined for a description of long-range in-plane elastic displacement fields of point defects in graphene. Through atomistic numerical calculations with a particular interatomic potential (PPBE-G) the model is adjusted to a particular point defect (double vacancy). Both atomistic and continuum calculations are carried out with periodic boundary conditions. The displacement field of a single divacancy in an infinite graphene sheet is then obtained and is shown to be highly anisotropic. It is established that the elasticity theory approximates the atomistic simulations with the accuracy better than 0.3% at more than 10 interatomic distances from the defect.