Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations
HK Dong and P Hirvonen and ZY Fan and P Qian and YJ Su and T Ala- Nissila, JOURNAL OF APPLIED PHYSICS, 130, 235102 (2021).
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.
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