First-principles studies on structural, mechanical, thermodynamic and electronic properties of Ni–Zr intermetallic compounds

Abstract

The structural, mechanical, thermodynamic and electronic properties of binary Ni–Zr intermetallic compounds have been investigated by performing first-principles calculations. The results indicated that the structural parameters of these Ni–Zr intermetallic compounds agree well with the available experimental and other theoretical values. With increasing of Zr-content, the mass density and bulk modulus of these Ni–Zr intermetallic compounds decrease. Besides, Ni5Zr is the most stiffness phase and NiZr2 is the most ductile phase among these binary Ni–Zr intermetallic compounds. The structural stability of these Ni–Zr alloys ascends with Zr-content increasing. Furthermore, all the binary Ni–Zr intermetallic compounds considered in this work are conductive phases, and they are thermodynamically stable.