Ab initio Study on the Structural Stability and Magnetism of Metastable A3B Phases in Ni–Au (Cu, Zn, Al) Binary Systems

Abstract

Based on the projector augmented-wave method, ab initio calculations are performed for 20 representative binary Ni–Au, Ni–Cu, Ni–Zn, and Ni–Al alloys at A 3 B composition. The calculations reveal that the D0 22 Ni 3 Au, Ni 3 Cu, Ni 3 Zn, and L1 2 Ni 3 Al are more energetically stable than their respective competitive structures, indicating that the four structures may be formed in some appropriate conditions. The calculations indicate that different structures have small effects on the magnetic moments for Ni 3 Au and Ni 3 Cu alloys, while have large effects on the magnetic moments for Ni 3 Zn and Ni 3 Al alloys. It is also predicted that there is strong hybridization between Ni 3d and Cu 3d states in Ni 3 Cu and Ni 3d and Au 5d states in Ni 3 Au alloys and little hybridization in Ni 3 Al and Ni 3 Zn, which may significantly affect on structural stability and magnetism of these structures. The calculations suggest that the magnetism may increase the energetic stability of these structures. It is hoped tha...