Thermal Conductance along Hexagonal Boron Nitride and Graphene Grain Boundaries

Timon Rabczuk, Mohammad Reza Azadi Kakavand, Raahul Palanivel Uma, Ali Hossein Nezhad Shirazi and Meysam Makaremi
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Timon Rabczuk: Division of Computational Mechanics, Ton Duc Thang University, Ho Chi Minh City, Vietnam
Mohammad Reza Azadi Kakavand: Unit of Strength of Materials and Structural Analysis, Institute of Basic Sciences in Engineering Sciences, University of Innsbruck, 6020 Innsbruck, Austria
Raahul Palanivel Uma: Institute of Mechanics, University of Duisburg-Essen, 45141 Essen, Germany
Ali Hossein Nezhad Shirazi: Institute of Structural Mechanics, Bauhaus-University of Weimar, 99423 Weimar, Germany
Meysam Makaremi: Faculty of Applied Science & Engineering, University of Toronto, Toronto, ON M5S 3E4, Canada

Energies, 2018, vol. 11, issue 6, 1-14

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.

Keywords: molecular dynamics simulation; h-BN and Graphene sheets; thermal conductance; thermal conductivity (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2018
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (1)

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