Main activities

• Ab initio simulation of metallic alloys and other materials
• Explanation of experimental phenomena under consideration of real conditions (temperature, impurities, mechanical load, ...)
• Development of multiphysical and multiscale approaches to materials research
• Calculations on the thermodynamics of defects with a focus on interfaces, grain boundaries and surfaces
• Studies of the interaction of microstructure and corrosion
• Studies of the interaction of hydrogen with the microstructure of metallic materials (hydrogen embrittlement and storage)
• Application of machine learning methods for the prediction and understanding of materials and their safety
• Development and coordination of working and development environments for workflows (simulation protocols and experimental processes)
• Combination of workflows with FAIR databases in which experimental and calculated results are merged
• Development of concepts for data quality in material simulation and prediction of descriptors