Integrated Computational Materials, Process and Product Engineering – IC-MPPE 2022

The metals producing industry is continuously developing new processing capabilities and high-performance alloys with improved properties to meet societal demands in the transportation, energy, construction and health sectors. These developments can benefit from the use of advanced computational materials science tools to simulate microstructure evolution during processing of alloys including recrystallization, grain growth and phase transformation. Increasingly multi-scale modelling approaches are employed to gain further insight into the underlying microstructure mechanisms. In particular the interaction of alloying elements with migrating interfaces critically determines microstructure evolution rates. Here, atomistic scale simulations, e.g. using density functional theory (DFT), provide trend information that can assist alloy design. Further, meso-scale models, e.g. phase field models (PFMs), enable to simulate actual microstructures rather than average microstructure features such as fraction transformed and mean grain size. The status of these modelling approaches will be critically reviewed. A case study for recrystallization in gold will be presented to analyze the strengths and limitations of DFT informed microstructure modelling. Further, the status of similar multi-scale simulations will be discussed for phase transformation in steels.