Computer-aided modelling has become an integral part of materials science. Methods range from the atomistic to the continuum level and are used to support and interpret experimental observations as well as to explore new research questions. Our activities target modeling of crystallographic phases such as transition metals, intermetallic phases or precipitates, modeling of nanostructures, modeling of crystallographic defects such as dislocations, grain boundaries or interfaces, and thermodynamic and kinetic simulations of phenomena on the mesoscale. In addition, approaches to combine physics-based simulations with data-driven modeling approaches are being explored.

The research is carried out in two research groups:

• Research group D. Holec: Link to the Computational Materials Science Group Holec
• Research group L. Romaner