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

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 sub(2) Ni sub(3) Al matrix. Two different packages TB-LMTO-ASA and VASP were used in the first-principles calculations. The total...

Full description

Saved in:
Bibliographic Details
Published in:Materials research express 2017-02, Vol.4 (2), p.025016-025016
Main Authors: Mitrokhin, Yu S, Belash, V P, Klimova, I N, Stepanova, N N
Format: Article
Language:English
Subjects:
Aluminum
Density of states
Intermetallic compounds
Mathematical analysis
Nickel base alloys
Niobium
Packages
Ternary alloys
Transition metals
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 sub(2) Ni sub(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 sub(3) Al-X ternary alloy Co prefers Ni sites and Nb prefers Al sites.
ISSN:2053-1591
2053-1591
DOI:10.1088/2053-1591/aa5865