Modelling heat conduction in polycrystalline hexagonal boron-nitride films.
We conducted extensive molecular dynamics simulations to investigate the thermal conductivity of polycrystalline hexagonal boron-nitride (h-BN) films. To this aim, we constructed large atomistic models of polycrystalline h-BN sheets with random and uniform grain configuration. By performing equilibrium molecular dynamics (EMD) simulations, we investigated the influence of the average grain size on the thermal conductivity of polycrystalline h-BN films at various temperatures. Using the EMD results, we constructed finite element models of polycrystalline h-BN sheets to probe the thermal conductivity of samples with larger grain sizes. Our multiscale investigations not only provide a general viewpoint regarding the heat conduction in h-BN films but also propose that polycrystalline h-BN sheets present high thermal conductivity comparable to monocrystalline sheets.
Advanced Materials Multiscale Modeling, Institute of Structural Mechanics, Bauhaus-Universität Weimar, Marienstr. 15, D-99423 Weimar, Germany.
Bohayra
B
Mortazavi
Departamento de Física Teórica e Experimental, Universidade Federal do Rio Grande do Norte, Natal, 59078-970, Brazil.
Luiz Felipe C
LFC
Pereira
Shanghai Institute of Applied Mathematics and Mechanics, Shanghai Key Laboratory of Mechanics in Energy Engineering, Shanghai University, 200072, People's Republic of China.
Jin-Wu
JW
Jiang
Advanced Materials Multiscale Modeling, Institute of Structural Mechanics, Bauhaus-Universität Weimar, Marienstr. 15, D-99423 Weimar, Germany.|Chair of Computational Mechanics, Institute of Structural Mechanics, Bauhaus University Weimar.|Korea University, School of Civil, Environmental and Architectural Engineering, Seoul, South Korea.
Timon
T
Rabczuk