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.