TY - JOUR A1 - Mortazavi, Bohayra A1 - Pereira, Luiz Felipe C. A1 - Jiang, Jin-Wu A1 - Rabczuk, Timon T1 - Modelling heat conduction in polycrystalline hexagonal boron-nitride films JF - Scientific Reports N2 - 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. KW - Wärmeleitfähigkeit KW - Bornitrid KW - Finite-Elemente-Methode Y1 - 2015 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20170425-31534 ER -