ANALYSIS OF TiFe INTERMETALLIC COMPOUND BY DFT

Abstract

The mechanical, anisotropy, and optical properties of the TiFe compound were analyzed using the DFT method with the CASTEP program. The elastic constants of the cubic system have been determined and are stable according to the Born stability criteria. According to the mechanical properties, the compound showed a brittle and hard property. Anisotropy properties were examined in 2D and 3D with the EIAM code. Finally, the optical properties; parameters such as dielectric constants, reflectivity, extinction coefficient, refractive index, loss function were examined in the range of 0-50 eV.