Team Modelling

Improved Processing and Properties of Materials By Modelling
The modelling team focuses on simulation of processing and properties of materials, in particular those which are interesting for energy conversion and storage systems. To achieve this aim, we develop and apply DFT, thermodynamics, kinetics, and continuum approaches.

Processing
Modern processing routes require a deep understanding of the underlying physical processes. With the help of theoretical descriptions and simulations, insights into the processes can be obtained that are crucial for the development towards manufacturing routes for well-designed materials with microstructures and properties required for the specific applications. This includes the simulation of flow fields of plasma jets with Computational Fluid Dynamics (CFD), the coupling of electrical, thermal, and mechanical fields during field assisted sintering with Finite Element Analysis (FEA), and the simulation of microstructure evolutions with Monte Carlo methods.

Properties
The overall performance of a component is governed by its bulk, surfaces, grain boundaries, particles, and microstructure properties. For example, microstructural cracking of Li-ion battery cathodes is driven by non-monotonic lattice parameters changes of their crystal and instability of grain boundaries during charge/discharge. By combining DFT calculations and continuum mechanics simulations we can model and study the mechanism of crack formation in microstructures of cathode materials. By investigating the impact of design parameters as well as microstructural and material properties on the operating performance the components can be optimized and then be produced experimentally.

Infrastructure
Besides using external supercomputers, we run our own computing cluster (320 cores and 3.2 TB RAM) and different workstations. The most important thermo-mechanical material properties and sintering parameters can be measured with our own equipment.