Modelling heat conduction in polycrystalline hexagonal boron-nitride films

Mortazavi, Bohayra; Pereira, Luiz Felipe C.; Jiang, Jin-Wu; Rabczuk, Timon GND

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.

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Mortazavi, Bohayra / Pereira, Luiz Felipe C. / Jiang, Jin-Wu / et al: Modelling heat conduction in polycrystalline hexagonal boron-nitride films. 2017.

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