• 文献标题:   Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheets
  • 文献类型:   Article
  • 作  者:   SETOODEH AR, BADJIAN H, JAHROMI HS
  • 作者关键词:   borondoped graphene sheet, vacancy defect, temperature effect, mechanical behavior, molecular dynamic
  • 出版物名称:   JOURNAL OF MOLECULAR MODELING
  • ISSN:   1610-2940 EI 0948-5023
  • 通讯作者地址:   Shiraz Univ Technol
  • 被引频次:   3
  • DOI:   10.1007/s00894-016-3176-9
  • 出版年:   2017

▎ 摘  要

Graphene is known for its exceptional mechanical and electrical properties when in the form of a hexagonal monolayer of carbon atoms. In this study, the mechanical properties of hexagonal boron-doped graphene (h-BdGr) sheets with a 2% concentration of boron atoms distributed randomly throughout the layer were investigated. The effects of mono/multi-atomic vacancy defects, with different concentrations and various orientations, as well as temperature, on the tensile behavior of the sheets were examined utilizing molecular dynamic simulations. Meanwhile, the deformation behavior and corresponding stress distribution of the graphene sheets were demonstrated. The results obtained provide valuable insights into the mechanical behavior of graphene based nano-structures.