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.

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