Аннотация:Using the XPS experiment with first-principles calculations, we perfomed a detailed study of the site
occupancy of 3d (Co) and 4d (Nb) transition metal elements in the L12 Ni3Al matrix. Two different
packages TB-LMTO-ASA and VASP were used in the first-principles calculations. The total density
of states (DOS) obtained in both cases are similar. The smearing DOS are in good agreement with
XPS experiment. It was found that in Ni3Al-X ternary alloy Co prefers Ni sites and Nb prefers Al sites.