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.

通过 DFT 计算了 C40 型 TMSi ₂ (TM = Ta, Nb, V) 二硅化物的弹性和热性能各向异性。Voigt-Reuss-Hill 近似方法用于分析弹性常数。这些 TMSi ₂二硅化物的弹性各向异性以3D 表面结构和 2D 平面投影为特征。弹性模量各向异性排列为TaSi ₂ > NbSi ₂ > VSi ₂。根据定向声速和德拜温度，它们也是各向异性的。TMSi ₂ (TM = Ta, Nb, V)二硅化物的最小热导率由Cahill模型和Clarke模型计算，各向异性排列为TaSi ₂> NbSi ₂ > VSi ₂。