Calphad-type models have been successfully employed to describe composition-dependent diffusion mobilities in a variety of disordered metallic systems and are currently being developed for a variety of ordered metallic systems. These composition dependent mobility descriptions can then be used in conjunction with multicomponent thermodynamic descriptions to model diffusion processes in a variety of disordered and ordered metallic systems. The next challenge is to model the diffusion mobilities in complex materials where a Calphad-type approach must be combined with mechanistic models that describe the specific microstructure elements. A variety of inputs from both experimental work and simulations (i.e., first principle, atomistic, and/or molecular dynamic calculations) will be needed to develop these types of models. Some of the complex material systems of interest are metallic glasses, nanocrystalline metals, hydrogen storage materials, photovoltaic materials, and heavily deformed metals.

Lindwall, G., Moon, KW., Williams, M. et al. Development of a Diffusion Mobility Database for Co-Based Superalloys. J. Phase Equilib. Diffus. 43, 931–952 (2022). https://doi.org/10.1007/s11669-022-01011-1