Abstract:
Structural, electronic and mechanical properties of main YCu2 and YZn2 binary
Laves phases with C14, C15, C36 and CeCu2 in Cu-Y-Zn alloy are investigated by firstprinciples
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, structural stability and
elastics properties. Electronic density of states (DOS) and charge density distribution were
calculated and discussed in terms of structure stability
