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Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations
- Source :
- Journal of Applied Physics 130, 235102 (2021)
- Publication Year :
- 2021
-
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 (PFC) model developed recently [P. Hirvonen \textit{et al.}, Phys. Rev. B \textbf{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.<br />Comment: 8 pages, 8 figures
- Subjects :
- Condensed Matter - Materials Science
Subjects
Details
- Database :
- arXiv
- Journal :
- Journal of Applied Physics 130, 235102 (2021)
- Publication Type :
- Report
- Accession number :
- edsarx.2111.14289
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1063/5.0069134