Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2021-12-21
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en
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8
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Journal of Applied Physics, Volume 130, issue 23
Abstract
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.Description
Funding Information: This work was supported by the National Key Research and Development Program of China under Grant Nos. 2016YFB0700500 and 2018YFB0704300, the National Natural Science Foundation of China under Grant No. 11974059, the Science Foundation from Education Department of Liaoning Province under Grant No. LQ2020008, and the Academy of Finland through its QTF Centre of Excellence Programme under Project No. 312298. We acknowledge the computational resources provided by Aalto Science-IT project and Finland’s IT Center for Science (CSC). Publisher Copyright: © 2021 Author(s).
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Dong, H, Hirvonen, P, Fan, Z, Qian, P, Su, Y & Ala-Nissila, T 2021, ' Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations ', Journal of Applied Physics, vol. 130, no. 23, 235102 . https://doi.org/10.1063/5.0069134
