The mechanical, thermodynamic and electronic characters of TiFe at extreme pressures: first-principles calculation

The mechanical, thermodynamic, and electronic characters of TiFe intermetallic compounds were examined on basis of density functional theory. The stability of TiFe at 0–100 GPa was proved by phonon spectrum and the born mechanics stability criterion. Firstly, the results of Poisson’s ratio, B/G and Cauchy pressure showed TiFe is a ductile material under high pressure. The elastic anisotropy index A^U indicated TiFe is an anisotropic material, and its degree of anisotropy decreases with increasing pressure. Furthermore, empirical formulas were employed to calculate the Debye temperature, minimum thermal conductivity, and melting point of TiFe. Finally, the band structure illustrated that TiFe maintains stable metallic properties under 0–100 GPa. These calculated results might have important reference significance for the industrial application in the future.