First-principles study of the mechanical properties of NiAl microalloyed by M (Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd)

摘要

Structural, electronic and elastic properties for NiAl with 4d alloying elements M (Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd) have been studied using the first-principles pseudopotential density functional method within a generalized gradient approximation. From the elastic constants, C-11, C-12, C-44, bulk modulus B-0, Young's modulus E, the shear modulus G, the ratios of shear modulus to bulk modulus G/B-0, negative Cauchy pressure parameter (C-12-C-44) and Poisson's ratio. calculated after structural full relaxation, M (Tc, Ru, Rh, Pd) alloying addition in NiAl has been shown to increase the stiffness of NiAl and improve its ductility. The density of states and charge density contour involving alloying additions of Ru were further investigated to clarify the electronic causes of the alloying additions.