ANALYSIS OF TiFe INTERMETALLIC COMPOUND BY DFT

Abstract

The structural, mechanical, anisotropy, and optical properties of the TiFe compound, which is the effective hydrogen storage material, were analyzed using the DFT method with the CASTEP program. The elastic constants of the cubic system, which have been determined by the stress-strain method, are stable according to the Born stability criteria. According to the mechanical properties, the compound was brittle and hard. Anisotropy properties were examined in 2D and 3D with the EIAM code. Finally, the optical properties using the complex dielectric function based on the electronic structure of TiFe; parameters such as dielectric constants, reflectivity, extinction coefficient, refractive index, and loss function were examined in the range of 0-50 eV. Generally, our obtained results are comparable with literature values.