Electronic structure & yield strength prediction for dislocation-Mo complex in the γ phase of nickel-based superalloys

Molybenum’s effects when added in the γ phase of nickel-based superalloys were studied using the lattice Green’s function multiscale method. The electronic structure of the dislocation-Mo complex was analyzed and hybridization was found to contribute to the strengthening. Moreover, by combining the interaction energies calculated from two scales, the yield stress was theoretically predicted at 0 K and finite temperature.