Thermal Conductance along Hexagonal Boron Nitride and Graphene Grain Boundaries
T Rabczuk and MRA Kakavand and RP Uma and AHN Shirazi and M Makaremi, ENERGIES, 11, 1553 (2018).
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.
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