• 文献标题:   Mechanical mutability of polycrystalline graphene from atomistic simulations
  • 文献类型:   Article
  • 作  者:   LIU TH, PAO CW, CHANG CC
  • 作者关键词:   graphene, grain boundary, mechanical mutability, molecular dynamic
  • 出版物名称:   COMPUTATIONAL MATERIALS SCIENCE
  • ISSN:   0927-0256 EI 1879-0801
  • 通讯作者地址:   Natl Taiwan Univ
  • 被引频次:   3
  • DOI:   10.1016/j.commatsci.2014.04.031
  • 出版年:   2014

▎ 摘  要

Elastic responses in the direction across the graphene grain boundary are investigated with four different combinations of defect polarities by using molecular dynamics simulations. It is found that Young's modulus of the grain boundary changes from 238.3 to 693.3 GPa with varying the polarity combination. The phenomenon of defect inversion is observed for one particular polarity combination. Moreover, the Kapitza conductances have 54.9% and 4.8% differences among the different polarity combinations at 1 and 300 K, respectively. These findings suggest that polycrystalline graphene is amenable to the concept of mechanical mutability at room temperatures without sacrificing its thermal conductance. (C) 2014 Elsevier B.V. All rights reserved.