First-principles study of electronic and elastic properties of taenite NiFe alloy

Structural, elastic, and electronic properties of taenite NiFe alloy was investigated using Perdew Burke-Enzenhorf exchange correlation functional within the generalized gradient approximation (GGA) of the Density Functional Theory. The results of lattice parameter, Bulk, Young and Shear moduli were presented. The electronic structure, density of state and projected density of state showed that the d orbital of Ni and Fe are major elemental state contributing to the metallic properties of face centered cubic taenite NiFe. More so, the chemical bond between the Ni ion and Fe ion at Fermi level are studied through the charge density and it suggest the hybridization of dd orbital of the system. The obtained result for elastic constant confirms the malleability properties of the system. The mode of vibration of the system is also presented through the phonon frequency. The mode splits into four along Gamma -> X and Gamma -> L which later splits into six along Gamma -> X, X -> W and W -> L regime.