Thermal conductance along hexagonal boron nitride and graphene grain boundaries

Timon Rabczuk, Mohammad Reza Azadi Kakavand, Raahul Palanivel Uma, Ali Hossein Nezhad Shirazi, Meysam Makaremi

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number1553
JournalEnergies
Volume11
Issue number6
DOIs
Publication statusPublished - 2018 Jun

Keywords

  • Graphene sheets
  • H-BN
  • Molecular dynamics simulation
  • Thermal conductance
  • Thermal conductivity

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Energy Engineering and Power Technology
  • Energy (miscellaneous)
  • Control and Optimization
  • Electrical and Electronic Engineering

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