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Energies 2018, 11(6), 1553; https://doi.org/10.3390/en11061553

Thermal Conductance along Hexagonal Boron Nitride and Graphene Grain Boundaries

1
Division of Computational Mechanics, Ton Duc Thang University, Ho Chi Minh City, Vietnam
2
Faculty of Civil Engineering, Ton Duc Thang University, Ho Chi Minh City, Vietnam
3
Unit of Strength of Materials and Structural Analysis, Institute of Basic Sciences in Engineering Sciences, University of Innsbruck, 6020 Innsbruck, Austria
4
Institute of Mechanics, University of Duisburg-Essen, 45141 Essen, Germany
5
Institute of Structural Mechanics, Bauhaus-University of Weimar, 99423 Weimar, Germany
6
Faculty of Applied Science & Engineering, University of Toronto, Toronto, ON M5S 3E4, Canada
These authors contributed equally to this work.
*
Author to whom correspondence should be addressed.
Received: 15 April 2018 / Revised: 9 June 2018 / Accepted: 11 June 2018 / Published: 14 June 2018
(This article belongs to the Special Issue Computational Methods of Multi-Physics Problems)
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Abstract

We carried out molecular dynamics simulations at various temperatures to predict the thermal conductivity and the thermal conductance of graphene and hexagonal boron-nitride (h-BN) thin films. Therefore, several models with six different grain boundary configurations ranging from 33–140 nm in length were generated. We compared our predicted thermal conductivity of pristine graphene and h-BN with previously conducted experimental data and obtained good agreement. Finally, we computed the thermal conductance of graphene and h-BN sheets for six different grain boundary configurations, five sheet lengths ranging from 33 to 140 nm and three temperatures (i.e., 300 K, 500 K and 700 K). The results show that the thermal conductance remains nearly constant with varying length and temperature for each grain boundary. View Full-Text
Keywords: molecular dynamics simulation; h-BN and Graphene sheets; thermal conductance; thermal conductivity molecular dynamics simulation; h-BN and Graphene sheets; thermal conductance; thermal conductivity
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Rabczuk, T.; Azadi Kakavand, M.R.; Palanivel Uma, R.; Hossein Nezhad Shirazi, A.; Makaremi, M. Thermal Conductance along Hexagonal Boron Nitride and Graphene Grain Boundaries. Energies 2018, 11, 1553.

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