In Materials Science, we carry out fundamental research of industrial relevance. Our research is synergistic, encompassing modelling and experiments, and carried out on multiple spatial and temporal scales. We perform our studies at large-scale facilities (MAX IV, ESS, DESY,…) with significance for the whole society (reduced use of resources and minimized carbon emission).

Our multiscale research spans from electronic structure to continuum. On the electronic structure level, we employ several methods, including density functional theory and X-ray photoelectron spectroscopy. Molecular dynamics serve to unravel both atomic and nanoscale phenomena, whereby the corresponding experimental validation involves scanning tunnelling microscopy and small-angle scattering. On the mesoscale, phase field and diffraction methods are employed. Finally, on the continuum scale, finite element modelling and tomography are used. Our vision is to develop synergistic models for modern materials across multi scales to enable novel applications.

Microstructure evolution

Materials with appropriate properties have always been crucial for technological achievements. Understanding the microstructural evolution of materials is a key component in predicting their behaviour and tailoring their properties. We study how microstructures of different materials evolve during, e.g., mechanical loadings and heat treatments. A key component in our research is the development of computational material models and methods for data analysis. Current examples include novel ways of reconstructing strain fields from diffraction data and 4D (3D + time) segmentation methods for tracking the evolution of microstructural features.

Materials for catalysis and energy generation

Catalyst research focuses on the atomic-scale characterization of model materials with well-defined surface structures, using a combination of classical ultra-high vacuum methods as well as novel ambient-pressure methods based on synchrotron X-rays. The chemical and electronic properties of the materials for catalysis are probed. On the other side, the investigation of energy materials focuses not only on the properties related to energy conversion but also on interactions with the environment (e.g. soft matter). The vision is to identify new energy generation and storage mechanisms and to combine them in hybrid devices.

Environmental degradation of materials

The research is centred around investigating mechanisms associated with the degradation of materials that are subjected to high temperatures, mechanical load and/or generally harsh environments for the purpose of understanding the degradation over time, such that component lifetimes can be assessed. This ranges from corrosion and hydrogen embrittlement in engineering materials to radiation-induced degradation of reactor materials in fusion and fission reactors. Examples of ongoing work include modelling defect-induced hydride precipitation in metals, charting potential trap sites for hydrogen in high-strength steels and predicting radiation- and impurity-induced grain boundary embrittlement in nuclear reactor materials.

Researchers, publications and projects