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Site preference of ternary alloying elements in Ni<sub>3</sub>Al-X (X = Co,Nb): a first-principles calculations in combination with XPS study

Yu. S. MitrokhinUdmurt State University, 1 Universitetskaya St., Izhevsk, 426034, RussiaV. P. BelashPhysicotechnical Institute, 132 Kirov St., 426008, RussiaИ. Н. КлимоваPhysicotechnical Institute, 132 Kirov St., 426008, RussiaН. Н. СтепановаInstitute of Metal Physics, RAS Ural Division, Ekaterinburg, 620041, GSP-170, Russia

2017en

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ABI

Annotatsiya

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 L1 2 Ni 3 Al 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 Ni 3 Al-X ternary alloy Co prefers Ni sites and Nb prefers Al sites.

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DOI: 10.1088/2053-1591/aa5865

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