4.6 Article

First-principles exploration of elastic anisotropy and thermal properties of the C40-type VSi2, NbSi2, and TaSi2 disilicides

Journal

MATERIALS TODAY COMMUNICATIONS
Volume 29, Issue -, Pages -

Publisher

ELSEVIER
DOI: 10.1016/j.mtcomm.2021.102818

Keywords

Debye temperature; Thermal conductivity; Disilicides; Anisotropy in elastic

Funding

  1. Rare and Precious Metal Materials Genome Engineering Project of Yunnan Province [202002AB080001]
  2. Yunnan Ten Thousand Talents Plan Young & Elite Talents Project [YNWR-QNBJ-2018-044]
  3. Na-tional Natural Science Foundation of China [51761023]

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The anisotropy in elastic and thermal properties of TMSi2 (TM = Ta, Nb, V) disilicides were calculated using DFT, with TaSi2 exhibiting the highest elastic modulus and lowest thermal conductivity.
The anisotropy in elastic and thermal properties of the C40-type TMSi2 (TM = Ta, Nb, V) disilicides were calculated by DFT. The Voigt-Reuss-Hill approximation method was applied to analyze the elastic constants. The anisotropy in elastic of these TMSi2 disilicides were characterized by 3D surface constructions and 2D planar projections. The arrangement of anisotropy in elastic modulus is TaSi2 > NbSi2 > VSi2. Based on the directional sound velocities and Debye temperatures, they are also anisotropic. The minimum thermal conductivities of TMSi2 (TM = Ta, Nb, V) disilicides were calculated by Cahill's model and Clarke's model, and the anisotropy is sequenced as TaSi2 > NbSi2 > VSi2.

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