Our work focuses on the theoretical characterisation of the interatomic interaction and the application of interatomic interaction models in atomistic simulations.
Through these simulations we aim at a better understanding of atomic properties of materials and to use this knowledge for the design of new improved materials. Current examples are simulations for the improvement of high-temperature alloys for aircraft turbines, the atomistic modelling of steel, especially the embrittlement of modern highest-strength steels, as well as the modelling of materials for spin electronics, thermoelectric materials for the recovery of electric energy from waste heat, etc.
The Chair is embedded in the Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), which engages in the modelling and simulation of materials across all length scales – from electron to building component.
Apart from their fundamental importance in physics of condensed matter, phase transformations play a crucial role in all areas of materials physics. They determine the microstructure of materials and thus their mechanic and functional properties. The research at our Chair focuses on the mesoscopic scale of heterogeneous microstructures. We develop theoretical tools to investigate constitutive laws of microstructure development in different phases. In a cross-scale approach we link first-principle calculations of phase stability with transport processes in the microstructure to gain insights of the macroscopic and functional properties of the materials.
The Institute of Materials Physics in Space of the German Aerospace Center in Cologne-Porz investigates the properties of melts and their solidification on all length scales using theoretical and experimental methods. The aim is to predict the properties of materials and thus enable material design from melts. Comparing experiments in space and on earth make it possible to experimentally determine gravitation-driven phenomena such as convection, sedimentation and buoyancy which is a prerequisite for the development of physical models for the quantitative description of solidification processes.
The goal of the group is the design of ferroelectric composites with superior functional properties. We will simultaneously optimize multiple responses with high technological impact for harvesting of electric energy from temperature fluctuations or stress and cooling by means of the electrocaloric effect. Our approach is the scale-bridging optimization of composite systems with different morphologies: superlattices, pillars and inclusions, combining the benefits of materials choice, controlled inhomogeneities, domain structure, and the boundary conditions at the interfaces. Our methods are scale-bridging simulations based on ab initio parametrization with high predictive power, which allow us to fundamentally understand and design the properties of materials systems.