Effect of Alloying Elements on the Electronic Structure of NiAl

Abstract

The change of the electronic structure in NiAl is investigated through DVM-the first principle method when Al in NiAl is substituted by Sc,Ti,V, Cr, Mn, Fe, Co, Ni, Cu, Zn. The results including Mulliken population, the charge distribution and cohesion energies are presented. The calculation of the electronic structure indicates that the substitution atoms take effect on the electronic structure of Ni and Al atoms surrounding the substitution atoms, and the ductility of NiAl. Among the substitution atoms that we studied, Fe, Co and Ni with more d electrons may be good for the ductility of NiAl.