Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride
journal contributionposted on 31.10.2018 by Haikuan Dong, Petri Hirvonen, Zheyong Fan, Tapio Ala-Nissila
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We use a phase field crystal model to generate large-scale bicrystalline and polycrystalline single-layer hexagonal boron nitride (h-BN) samples and employ molecular dynamics (MD) simulations with the Tersoff many-body potential to study their heat transport properties. The Kapitza thermal resistance across individual h-BN grain boundaries is calculated using the inhomogeneous nonequilibrium MD method. The resistance displays strong dependence on the tilt angle, the line tension and the defect density of the grain boundaries. We also calculate the thermal conductivity of pristine h-BN and polycrystalline h-BN with different grain sizes using an efficient homogeneous nonequilibrium MD method. The in-plane and the out-of-plane (flexural) phonons exhibit different grain size scalings of the thermal conductivity in polycrystalline h-BN and the extracted Kapitza conductance is close to that of large-tilt-angle grain boundaries in bicrystals.
This work was supported by the National Natural Science Foundation of China under Grant No. 11404033, the Natural Science Foundation of Liaoning Province under Grant No. 20180550102, and the Academy of Finland QTF Centre of Excellence program (Project 312298). P. H. acknowledges financial support from the Vilho, Yrjo and Kalle Vaisala Foundation of the Finnish Academy of Science and Letters. We acknowledge the computational resources provided by Aalto Science-IT project and Finland’s IT Center for Science (CSC).
- Mathematical Sciences