Structural and mechanical properties of Laves phases YCu2 and YZn2: First principles calculation analyzed with data mining approach

•Binary Laves phase YCu2 and YZn2 are investigated by pseudopotential method.•Structural stability of CeCu2–YCu2 and YZn2 is deduced from heat of formation.•Mechanical properties for YCu2 and YZn2 were calculated and discussed.•Used data mining approach for analyzing mechanical properties.•Correlations between different mechanical properties for both YCu2 and YZn2.

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.

Graphical abstractMechanical properties are investigated and data mining approach are computed to shed light on the correlation existing between structure and mechanical properties in YCu2 and YZn2 compounds.Figure optionsDownload full-size imageDownload as PowerPoint slide