خواص ساختاری و مکانیکی فاز YCu2 و YZn2: اصول اولیه محاسبه با روش تجزیه و تحلیل داده کاوی

Structural and mechanical properties of main YCu2 and YZn2 binary compounds with C14, C15 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). Formation heat has been computed and showed that the CeCu2–YCu2 and YZn2 Laves phases have the strongest alloying ability and structural stability. Mechanical properties were calculated, discussed, and analyzed with data mining approach in terms of structure stability.