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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Research in the Thermodynamics and Kinetics of Defects group focuses on the interplay and co-evolution of chemical and structural defects in structural metals to better understand and predict the role these defects play in macroscopic material properties. more

The growth modeling project group investigates the epitaxial growth and the properties of compound semiconductors and nanostructures. The research interests of the group focus on the thermodynamics and kinetics of epitaxial growth, the electronic properties and energetics of surfaces and interfaces as well as the growth and the properties of semiconductor nanostructures.

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.