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.
Highlights
Due to its exceptional material properties graphene is a promising material for numerous industrial applications ranging from nanoelectronics to the aerospace industry
Hahn et al predicted the thermal conductivity of 262 W/m·K for a single-crystalline graphene with the sheet length of 200 nm using approach-to-equilibrium molecular dynamics (AEMD) simulation [43]
The thermal conductance of hexagonal boron-nitride (h-BN) and Graphene sheets along the six modeled grain boundaries depicted in Figure 3 was calculated based on the variation of the sheet length and temperature
Summary
Due to its exceptional material properties graphene is a promising material for numerous industrial applications ranging from nanoelectronics to the aerospace industry. The pentagon-heptagon shaped pairs are comprised of homonuclear boron-boron or nitrogen-nitrogen pairs rather than heteronuclear boron-nitrogen pairs, which constitute the rest of the hexagonal lattice structure in the entire thin-film sheet These defects act as dislocations and cause stress concentrations and phonon scattering of the grains reducing the tensile strength as well as the thermal and electrical conductivity of the materials, thereby affecting its structural stability during loading conditions [13,14,15,16,17,18,19,20]. The thermal properties were computed for different sheet dimensions in order to fully understand the effect of the grain boundaries on the surface of the lattice sheets and their influence on the heat flow across the surface of the materials
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