Computational modelling of materials

Experts in the computational modelling of materials are needed in a wide range of industrial sectors. The computational modelling of materials makes it possible to examine the atomic level phenomena of various substances, such as the initial stages of oxidation on metal surfaces.

Understanding and managing these types of phenomena play a key role, when working to improve process efficiency, durability properties, or design more environmentally-friendly materials. 

Our research group studies industrially relevant materials using computational modelling. We use several ab initio calculation programs, which are based on the Density Functional Theory (DFT) as well as a few Low-Energy Electron Diffraction (LEED) programs. 

With the DFT method, we concentrate specifically on metal surface phenomena, such as copper oxidation, catalytic reactions, and the modelling of electric motor materials. We also do research on the properties of titanium dioxide nanoparticles.

In one of our newest research subjects, we are also involved in the Academy of Finland funded MUMO project, which studies chemical reactions occurring in the processing of biomass.

Areas of interest in relation to LEED method are molecular films, complex metallic alloys, nanostructured films, and their interaction with simple adsorbates.

A large part of our research involves the use of the LEED method in studying complex surface structures. Combining the LEED method with ab initio calculation forms a solid foundation for material structure research, using mutually complementary and independent methods.

Read more on the group  wiki page.