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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.
Original language | English |
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Article number | 235102 |
Number of pages | 8 |
Journal | Journal of Applied Physics |
Volume | 130 |
Issue number | 23 |
DOIs | |
Publication status | Published - 21 Dec 2021 |
MoE publication type | A1 Journal article-refereed |
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Dive into the research topics of 'Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations'. Together they form a unique fingerprint.Projects
- 1 Finished
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Finnish Centre of Excellence in Quantum Technology
Alipour, S., Ala-Nissilä, T., Fan, Z., Tuorila, J. & Hirvonen, P.
01/01/2018 → 31/12/2020
Project: Academy of Finland: Other research funding