Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations
journal contributionposted 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.
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
- Mathematical Sciences
Published inJournal of Applied Physics
- AM (Accepted Manuscript)
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Publisher statementThis 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.