Energy Materials Modeling

The development and use of simulation methods has established itself as an important pillar for the understanding, improvement and development of new energy materials. In many cases, a description on a length or time scale is not sufficient, since microscopic effects have consequences on the mesoscopic and macroscopic scale, and also in the opposite direction. We therefore aim at a description on all relevant scales and develop problem-adapted methods to link them. To this end, computer simulations are combined with analytical methods and machine learning techniques to develop new models.

On the microscopic scale, one focus is on the properties of rechargeable batteries and fuel cell components as well as materials for hydrogen storage. Emphasis is placed on mechanical properties, which not only interact with electrochemical behavior, but also play an important role in the long-term stability of the materials and components. Ab initio methods are used to predict characteristic properties and to combine them with experimental methods within the institute.

On the mesoscale, we develop new phase-field methods for the modeling of microstructure developments, such as solidification or solid-phase transformations. The goal is to develop quantitative descriptions beyond the possibilities of existing models and to combine these with microscopic and thermodynamic descriptions in order to describe, for example, phase transformations in steels.

On the macroscopic scale, we are particularly devoted to modeling friction phenomena by means of coarsened descriptions such as rate-and-state theories. Such approaches can be applied to describe the decohesion between components for energy conversion processes as well as on geological scales.