Modelling heat conduction in polycrystalline hexagonal boron-nitride films

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

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60 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number13228
JournalScientific reports
Volume5
DOIs
Publication statusPublished - 2015 Aug 19

ASJC Scopus subject areas

  • General

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    Mortazavi, B., Pereira, L. F. C., Jiang, J. W., & Rabczuk, T. (2015). Modelling heat conduction in polycrystalline hexagonal boron-nitride films. Scientific reports, 5, [13228]. https://doi.org/10.1038/srep13228