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Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride
journal contribution
posted on 2018-10-31, 11:58 authored by Haikuan Dong, Petri Hirvonen, Zheyong Fan, Tapio Ala-NissilaTapio Ala-NissilaWe 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.
Funding
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).
History
School
- Science
Department
- Mathematical Sciences
Published in
Physical Chemistry Chemical PhysicsVolume
20Issue
38Pages
24602 - 24612Citation
DONG, H. ... et al, 2018. Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride. Physical Chemistry Chemical Physics, 20 (38), pp.24602-24612.Publisher
© Royal Society of ChemistryVersion
- AM (Accepted Manuscript)
Publisher statement
This paper was accepted for publication in the journal Physical Chemistry Chemical Physics and the definitive published version is available at https://doi.org/10.1039/c8cp05159c.Publication date
2018ISSN
1463-9076eISSN
1463-9084Publisher version
Language
- en