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

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.