The research group Materials by Design is dedicated to the research of microstructure evolution and its effect on the properties of metallic materials. A major focus is put on modelling and simulation whose goal is the prediction of the properties as a function of the previous processing or manufacturing parameters of materials. The processing parameters are, however, not state variables of material properties. It is the spatial arrangement of structural elements such as crystal defects, functional domains and chemical constitution what determines the properties of a material – in other words, the microstructure. Simulations of microstructure development provide the state variables for predictions of macroscopic material behavior. In turn, reliable predictions of microstructure evolution require a good understanding and precise modeling or abstraction of the underlying physical mechanisms for microstructure modification. This can be achieved by atomistic simulation of fundamental physical processes and by bottom-up strategies of data transfer to the mesoscopic and macroscopic scales.
We pursue a multiscale approach from atomistic by means of molecular dynamics simulations to the mesoscopic and even microscopic by means of front-tracking, cellular-automata, level-set and CP-FEM simulations. Furthermore, we employ modern techniques of artificial intelligence to improve the analysis of simulation data and accelerate the design of materials and processes.
