Thermal Conductance along Hexagonal Boron Nitride and Graphene Grain Boundaries

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...

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Bibliographic Details
Published in:Energies (Basel) 2018-06, Vol.11 (6), p.1553
Main Authors: Rabczuk, Timon, Azadi Kakavand, Mohammad, Palanivel Uma, Raahul, Hossein Nezhad Shirazi, Ali, Makaremi, Meysam
Format: Article
Language:English
Subjects:
Boron
Boron nitride
Computer simulation
Conductance
Configurations
Grain boundaries
Graphene
h-BN and Graphene sheets
Heat transfer
Molecular dynamics
molecular dynamics simulation
thermal conductance
Thermal conductivity
Thin films
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Summary: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.
ISSN:1996-1073
1996-1073
DOI:10.3390/en11061553