• 文献标题:   Thermal Conductance along Hexagonal Boron Nitride and Graphene Grain Boundaries
  • 文献类型:   Article
  • 作  者:   RABCZUK T, KAKAVAND MRA, UMA RP, SHIRAZI AHN, MAKAREMI M
  • 作者关键词:   molecular dynamics simulation, hbn graphene sheet, thermal conductance, thermal conductivity
  • 出版物名称:   ENERGIES
  • ISSN:   1996-1073
  • 通讯作者地址:   Ton Duc Thang Univ
  • 被引频次:   1
  • DOI:   10.3390/en11061553
  • 出版年:   2018

▎ 摘  要

We carried out molecular dynamics simulations at various temperatures to predict the thermal conductivity and the thermal conductance of graphene and hexagonal boron-nitride (h-BN) thin films. Therefore, several models with six different grain boundary configurations ranging from 33-140 nm in length were generated. We compared our predicted thermal conductivity of pristine graphene and h-BN with previously conducted experimental data and obtained good agreement. Finally, we computed the thermal conductance of graphene and h-BN sheets for six different grain boundary configurations, five sheet lengths ranging from 33 to 140 nm and three temperatures (i.e., 300 K, 500 K and 700 K). The results show that the thermal conductance remains nearly constant with varying length and temperature for each grain boundary.