Research Projects

We study the impurity incorporation mechanisms in metallic nano-aerogels is expected to identify routes to the targeted design of specimens with desired concentrations of impurities. more

Using technologically interesting examples, such as wurtzite surfaces, we develop a robust passivation scheme for density-functional-theory surface calculations of materials exhibiting spontaneous polarization. The novel approach enables computationally efficient and accurate surface electronic structure calculations. more

We use ab initio based molecular dynamics simulations to understand the thermodynamic driving forces triggering electrochemical reactions that involve hydrogen adsorption on Pt electrodes to gain fundamental understanding of processes at solid/liquid interfaces and aid the design of better electrocatalysts. more

Identifying mechanisms for hydrogen contamination of solid materials will help the quantification of H concentration in materials by atom probe tomography (APT) and elucidate open questions regarding H-involving mechanisms, like H embrittlement. more

The project aims to study corrosion, a detrimental process with an enormous impact on global economy, by combining denstiy-functional theory calculations with thermodynamic concepts. more

Iron oxides and hydroxides of variable stoichiometry occur at the essential stages of iron ore reduction and ferrous metal corrosion (rusting). We aim at building up a fundamental understanding of how the ions (Fe²⁺, Fe³⁺, O^2-, OH^-) may arrange and rearrange to achieve such a broad composition range, in order to optimize the conditions to improve reduction processes and prevent corrosion. more

Combining concepts of semiconductor physics and corrosion science, we develop a novel approach that allows us to perform ab initio calculations under controlled potentiostat conditions for electrochemical systems. The proposed approach can be straightforwardly applied in standard density functional theory codes. more

Medium and high-Mn steels constitute an important class in the development of advanced high strength steels (AHSS) for the automotive industry. It was observed that welding of Zn coated AHSS steel can induce liquid metal embrittlement (LME). In this project we will use ab initio methods to reveal the interplay between structure, chemistry, magnetism and decohesion in grain boundaries (GB). The primary focus will be to identifying key mechanisms for LME in order to systematically improve resistance of AHSS to this effect. more

ZnO is a wide band gap semiconductor which is of interest to such diverse areas of application as passivation layers on steel surfaces, catalysis, corrosion, adhesion, gas sensing, and micro- or optoelectronics. Understanding the surface structure and stoichiometry is of high practical interest and essential for any of the mentioned applications. Keeping in mind that the chemical environment interfacing with the surface plays a decisive role in the stabilisation and atomic structure of the surface reconstruction, we combine density functional theory (DFT) calculations with atomistic thermodynamics to investigate and understand the stability of polar Zn-terminated ZnO(0001) surfaces in dry and humid environment. more

Solid-liquid interfaces are at the heart of many problems of practical importance, such as water electrolysis and batteries, photo catalytic water splitting, electro-catalysis, or corrosion. Understanding the structures forming at surfaces of solids immersed in an aqueous electrolyte is, therefore, of particularly high interest. In this project, we investigate the role the liquid environment plays in shaping such structures. We show that solvation effects are highly selective, having little effect on surfaces with metallic character, but largely stabilizing semiconducting structures, particularly those that experience a high electrostatic penalty in vacuum. more