First-principles calculation of the elastic constants, the electronic density of states and the ductility mechanism of the intermetallic compounds: YAg, YCu and YRh

First-principles calculations have been used to study the elastic and electronic properties of ductility rare-earth alloy YM (M=Ag, Cu, Rh) systems. The ductility mechanism for these alloys is studied from microscopic aspect, via electronic density of states (DOS). The Fermi energy lies near a local minimum, and the hybridization is stronger than that of the common NiAl alloy, demonstrating that the ductility of these alloys is much better than that of NiAl alloy. Elastic modulus, namely, shear modulus C′=(C11−C12)/2, bulk modulus B and C44 are calculated by volume-conserving orthorhombic, hydrostatic pressure and tri-axial shear strain, respectively. Moreover, lattice parameters, antiphase boundary (APB) energies and unstable stacking fault energies of these alloys are also studied. The APB energies are greater than the unstable stacking fault energies for these alloy systems, and this is a characteristic of the ductility rare-earth alloy. The APB energies of YRh are the highest ones in these three YM alloys, which make dislocation dissociation difficult. The DOS and APB energy results show that the ductility of YRh may be worst in these three YM systems.