The research in this group is devoted to the physics of (meta)stable thermodynamic phases as well as transitions between them. Aiming at the design of sustainable materials, the major vision is an ab initio based prediction of thermodynamic bulk and defect phase diagrams as well as the implementation of corresponding workflows.

The Defect chemistry and Spectroscopy group's aim is to develop multi-scale simulation techniques for point defects and related topics, and to apply them to problems in functional materials design.

The aim of the group "Electrochemistry and Corrosion" is to develop and apply ab-initio based mutli-scale simulation techniques to tackle problems in electrochemistry, with a strong focus on corrosion and related topics. more

The research group Microstructure and Mechanics uses large-scale atomistic simulations to study the elementary defects of crystalline lattices and how their self-organization and interactions affect the mechanical properties of structural materials.  
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The project group aims at the computational design and accelerated exploration of complex concentrated alloys (CCAs) and related concepts such as multi-principal element alloys and high entropy alloys (HEAs). Mechanical, thermodynamic and materials properties are investigated by means of computer simulations in close collaboration with experimental and theoretical partners at MPIE and worldwide.