First-principles study of structural and electronic properties of Laves phases structures YM₂(M = Cu and Zn)

Abstract

Abstract. First-principles calculations have been carried out to investigate the structural properties and electronic structure of the main binary Laves phase YCu 2 and YZn 2 with C14, C14, C36 and CeCu 2 structures in Cu-Y-Zn alloy, respectively. The total energies of Laves phases with various occupations of nonequivalent lattice sites in all four structural forms have been calculated Ab initio by a pseudopotential VASP code. The optimized structural parameters were in very good agreement with the experimental values. The calculated heat of formation showed that the CeCu 2 -YCu 2 and YZn 2 Laves phase was of the strongest alloying ability and structural stability. The electronic density of states (DOS) and charge density distribution were given.