Abstract
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.
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