First-principles study of structural stabilities and electronic properties of Mg-Nd intermetallic compounds

摘要

In this work, the structural stabilities and electronic properties of Mg-Nd intermetallic compounds were investigated using first-principles calculations based on density functional theory. The present results showed that lattice constants for all intermetallics considered are very close to the corresponding experimental values. The calculation of cohesive energies and densities of states (DOS) indicated that the structural stability of Mg-Nd alloy shifts to higher levels with increase in Nd element independent of crystal structure type. The DOS of these intermetallic compounds also revealed that the bonding occurred mainly among the valence electrons of Mg(3s), Mg(2p) and Nd(5d) electrons, and the discrepancy in the stability of Mg-Nd intermetallic compounds could be attributed to the variation of bonding electron numbers at low-energy region of Fermi level.