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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.

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Document Type:Article
Author: Bohayra Mortazavi, Luiz Felipe C. Pereira, Jin-Wu Jiang, Timon RabczukORCiDGND
DOI (Cite-Link):https://doi.org/10.1038/srep13228Cite-Link
URN (Cite-Link):https://nbn-resolving.org/urn:nbn:de:gbv:wim2-20170425-31534Cite-Link
Parent Title (English):Scientific Reports
Date of Publication (online):2017/04/25
Year of first Publication:2015
Release Date:2017/04/25
Publishing Institution:Bauhaus-Universität Weimar
Institutes:Fakultät Bauingenieurwesen / Institut für Strukturmechanik
GND Keyword:Wärmeleitfähigkeit; Bornitrid; Finite-Elemente-Methode
Dewey Decimal Classification:500 Naturwissenschaften und Mathematik / 530 Physik
BKL-Classification:50 Technik allgemein / 50.38 Technische Thermodynamik
54 Informatik / 54.80 Angewandte Informatik
Licence (German):License Logo Creative Commons 4.0 - Namensnennung (CC BY 4.0)