Ab initio calculation of Ni50−xFexTi50

The structure, lattice dynamics and electronic band structure of Ni43.75Fe6.25Ti50 were obtained using ab initio calculations. The phonon dispersion relations and phonon density of states were calculated using the direct method. The stability of Ni50−xFexTi50 structure for x=0.0, 6.25, 12.5, 25 has been investigated and shown that the orthorhombic structure is the most stable phase for x=25.