Combining fully coupled chemistry and mechanical modeling in microstructure and materials research

One purpose of metallurgical and materials science is the theory-guided tailoring of materials, including elasto-plastic mechanical response, chemical composition and microstructure, in order to obtain improved properties for a sustainable technological development.

Considering both, mechanics and chemistry in materials with complex microstructures enables to predict their properties and helps to design digital twins of processes and materials.
While there has been an immense growth over recent years in the use of (often freely available) modelling and simulation tools towards this goal (such as DAMASK), the realistic prediction of the thermo-chemo-mechanical interactions relevant to industrial processes is still a key development required to enable technological advances in material design, manufacturing and product development for harsh-service environments.
In that context particularly the interaction of solute diffusion and elasto-plastic deformation plays a prominent role in the microstructural evolution and the subsequent performance, be it for metallic sheet products, batteries during charging or recharging or the thermo-chemo-mechanical interplay in the compounds serving in computer chips.