2021/11/29 by Haikuan Dong, Petri Hirvonen, Zheyong Fan +4
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Thermoelectric Materials and Devices #Boron nitride #Chemistry #Composite material #Computational chemistry #Condensed matter physics #Crystal (programming language) #Grain boundary #Graphene #Materials science #Microstructure #Molecular dynamics #Monolayer #Nanotechnology #Physics #Relaxation (psychology) #Thermal properties of materials #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions
paper · pdf · doi:10.1063/5.0069134
published as Journal of Applied Physics 130, 235102 (2021) · 8 pages, 8 figures
arxiv created 2021/11/29 · openalex publication_date 2021/12/15 · arxiv updated 2022/01/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.