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Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations

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posted on 2022-05-09, 12:51 authored by Haikuan Dong, Petri Hirvonen, Zheyong Fan, Ping Qian, Yanjing Su, Tapio Ala-NissilaTapio Ala-Nissila
We study the interfacial thermal conductance of grain boundaries (GBs) between monolayer graphene and hexagonal boron nitride (h-BN) sheets using a combined atomistic approach. First, realistic samples containing graphene/h-BN GBs with different tilt angles are generated using the phase-field crystal model developed recently [P. Hirvonen et al., Phys. Rev. B 100, 165412 (2019)] that captures slow diffusive relaxation inaccessible to molecular dynamics (MD) simulations. Then, large-scale MD simulations using the efficient GPUMD package are performed to assess heat transport and rectification properties across the GBs. We find that lattice mismatch between the graphene and h-BN sheets plays a less important role in determining the interfacial thermal conductance as compared to the tilt angle. In addition, we find no significant thermal rectification effects for these GBs.

Funding

National Key Research and Development Program of China under Grant Nos. 2016YFB0700500 and 2018YFB0704300

National Natural Science Foundation of China under Grant No. 11974059

Science Foundation from Education Department of Liaoning Province under Grant No. LQ2020008

Academy of Finland through its QTF Centre of Excellence Programme under Project No. 312298

History

School

  • Science

Department

  • Mathematical Sciences

Published in

Journal of Applied Physics

Volume

130

Issue

23

Publisher

AIP Publishing

Version

  • AM (Accepted Manuscript)

Rights holder

© The Authors

Publisher statement

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Haikuan Dong, Petri Hirvonen, Zheyong Fan, Ping Qian, Yanjing Su, and Tapio Ala-Nissila , "Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations", Journal of Applied Physics 130, 235102 (2021) https://doi.org/10.1063/5.0069134 and may be found at https://doi.org/10.1063/5.0069134.

Acceptance date

2021-11-27

Publication date

2021-12-15

Copyright date

2021

ISSN

0021-8979

eISSN

1089-7550

Language

  • en

Depositor

Prof Tapio Ala-Nissila. Deposit date: 5 May 2022

Article number

235102

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