Defects and Elementary Processes
Within the project group several models for atomistic interactions are employed. High throughput density-functional theory calculations are used to describe the electronic structure of the investigated systems. From these calculations tight-binding models are derived, that allow predictions of the stuctural stability. Further approximations yield bond-order potentials which can be used to simulate defects and finally (M)EAM type empirical potentials give access to large-scale atomistic simulations. The thus obtained results enter thermodynamic calculations (CALPHAD/SAPIENS) and kinetic Monte-Carlo simulations for extended time-scales as well as continuum methods for extended length-scales.