First-principles calculations and phenomenological modeling of lattice misfit in Ni-base superalloys

An integrated computational approach is proposed for evaluating the lattice misfit between γ and γ′ in Ni-base superalloys by combining first-principles calculations, existing experimental data and phenomenological modeling. In particular, the lattice misfits in Ni–Al and Ni–Al–Mo alloys were studied. This approach is validated by comparing the calculated lattice misfit with available experimental measurements as well as by comparing the predicted γ′ precipitate morphologies from phase-field simulations with experimental observations.