Phase stability, elastic properties and electronic structures of Mg–Y intermetallics from first-principles calculations

Abstract The phase stability, elastic properties and electronic structures of three typical Mg–Y intermetallics including Mg 24 Y 5 , Mg 2 Y and MgY are systematically investigated using first-principles calculations based on density functional theory. The optimized structural parameters including lattice constants and atomic coordinates are in good agreement with experimental values. The calculated cohesive energies and formation enthalpies show that either phase stability or alloying ability of the three intermetallics is gradually enhanced with increasing Y content. The single-crystal elastic constants C ij of Mg–Y intermetallics are also calculated, and the bulk modulus B , shear modulus G , Young's modulus E , Poisson ratio v and anisotropy factor A of polycrystalline materials are derived. It is suggested that the resistances to volume and shear deformation as well as the stiffness of the three intermetallics are raised with increasing Y content. Besides, these intermetallics all exhibit ductile characteristics, and they are isotropic in compression but anisotropic to a certain degree in shear and stiffness. Comparatively, Mg 24 Y 5 presents a relatively higher ductility, while MgY has a relatively stronger anisotropy in shear and stiffness. Further analysis of electronic structures indicates that the phase stability of Mg–Y intermetallics is closely related with their bonding electrons numbers below Fermi level. Namely, the more bonding electrons number below Fermi level corresponds to the higher structural stability of Mg–Y intermetallics.