Structural stability and electronic structure study of YCu2–YZn2 Laves phases by first-principles calculations

Abstract

Structural and electronic properties of main YCu2 and YZn2 binary compounds with C14, C15, C36 Laves phases and CeCu2 structure in Cu–Y–Zn alloy are investigated by first-principles calculations. The related total energies versus occupations of nonequivalent lattice sites in all four structural forms were studied. Density functional theory is considered within framework of both pseudo-potentials and plane waves basis using VASP (Vienna ab initio Software Package). The optimized structural parameters were in very good agreement with the experimental values. Formation heat has been computed and showed that the CeCu2–YCu2 and YZn2 Laves phases have the strongest alloying ability and structural stability. Electronic density of states (DOSs) and charge density distribution were calculated and discussed in terms of structure stability.