Electronic structure of the γ'+γ phase in nickel-based superalloys

Abstract

The electronic structure of Mg-reinforced nickel-based superalloys has been studied. By setting up models for the mechanism of Mg in nickel-based superalloys, the local density of states, charge transfer, structural energy, and Fermi level of the systems have been calculated with Haydock's recursion method (1972, 1975). The difference in structural energy of clusters including Mg and its neighbours in between systems in model I and model II shows that Mg prefers and stabilises gamma ' phases. The amount of charge transfer of Mg in the gamma ' phase of a nickel-based superalloy indicates that Mg tends to enter a gamma ' phase.