Our research focuses on the modeling of defects in materials for energy conversion and storage, substitution materials and novel nano-structured metals and glasses. We develop and use a variety of particle-based simulation methods and their combination in order to study materials properties and processes. Our key expertise is to study defect structures in solids using computational methods based on density-functional theory and molecular dynamics simulations. We make use of high-performance computers at TU Darmstadt, in Munich and Jülich.

Energy Materials

We are working on the modeling of materials for energy storage in solid-state batteries, for energy conversion in solar cells and for solid-state cooling.

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Nanostructured Materials and Glasses

With the help of molecular dynamic simulations, we investigate the structure, thermodynamics and deformation properties of nanostructured materials and glasses.

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Functional Oxides

We investigate the interplay of defects and functional properties in functional oxides with the help of "first-principles" calculations.

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Methods and Software

We develop interatomic potentials and work on methods for the visual analysis of "big data" from atomistic simulations.

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Our competences

  • Modeling the influence of point defects, dislocations, interfaces and interphases on electronic, structural, mechanical and kinetic material properties
  • Modeling of material properties and processes with quantum mechanical methods (density functional theory), atomistic many-body methods (Molecular Dynamics, Monte Carlo) and multiscale methods
  • Development of visualization and analysis methods