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dc.contributor.authorNiu, Boen_US
dc.contributor.authorZhong, Lixiangen_US
dc.contributor.authorHao, Weien_US
dc.contributor.authorYang, Zhihuaen_US
dc.contributor.authorDuan, Xiaomingen_US
dc.contributor.authorCai, Delongen_US
dc.contributor.authorHe, Peigangen_US
dc.contributor.authorJia, Dechangen_US
dc.contributor.authorLi, Shuzhouen_US
dc.contributor.authorZhou, Yuen_US
dc.identifier.citationNiu, B., Zhong, L., Hao, W., Yang, Z., Duan, X., Cai, D., He, P., Jia, D., Li, S. & Zhou, Y. (2021). First-principles study of the anisotropic thermal expansion and thermal transport properties in h-BN. Science China Materials, 64(4), 953-963.
dc.description.abstractThe thermal expansion coefficient (TEC) and thermal conductivity (k) of thermal fillers are key factors for designing thermal management and thermal protection composite materials. Due to its unique advantages, hexagonal boron nitride (h-BN) is one of the most commonly used thermal fillers. However, its TEC and k values are still unclear due to the inconsistency of characterization techniques and sample preparations. In this work, these disputes were addressed using the quasi-harmonic approximation (QHA) method and phonon Boltzmann transport equation (BTE) theory based on the density functional theory (DFT), respectively. The accuracy of our calculated TEC and k values was confirmed by previously reported experimental results, and the underlying physical principles were analyzed from the phonon behaviors. Our TEC results show that the h-BN has small in-plane negative value and large cross-plane positive value, which are −2.4×10−6 and 36.4×10−6 K−1 at 300 K, respectively. And the anisotropic TEC is mainly determined by the anisotropic isothermal bulk modulus and the low-frequency out-of-plane longitudinal phonon modes. We found that the convergence of cutoff radius and q-grid size have significant effect on the accuracy of k of h-BN. Our results show that the in-plane k is much higher than the cross-plane k, and the values at 300 K are 286.6 and 2.7 W m−1 K−1, respectively. The anisotropic phonon group velocity arising from the vibration behaviors of acoustic phonon modes should be primarily responsible for the anisotropic k. Our calculated TEC and k values will provide important references for the design of h-BN composite materials.en_US
dc.relation.ispartofScience China Materialsen_US
dc.rights© 2020 Science China Press and Springer-Verlag GmbH Germany, part of Springer Nature. All rights reserved.en_US
dc.titleFirst-principles study of the anisotropic thermal expansion and thermal transport properties in h-BNen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Materials Science and Engineeringen_US
dc.subject.keywordsThermal Expansion Coefficienten_US
dc.subject.keywordsThermal Conductivityen_US
dc.description.acknowledgementThis work was supported by the National Natural Science Foundation of China (51621091, 51225203, and 51672060), and the National Key Research and Development Program of China (2017YFB0310400).en_US
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