Research Projects

Designing Material Properties by Controlling Impurity Content in Structural Defects
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
Electronic Passivation Schemes for Materials Exhibiting Spontaneous Polarization
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
Understanding Hydrogen adsorption on Pt Under Realistic Electrochemcial Conditions
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
Origin of the Hydrogen Signal in Atom Probe Tomography
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
Ab initio study of corrosion: Adsorbate phases on surfaces and phase diagrams
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
Building an ab initio potentiostat
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
The fundamental mechanism behind H2 evolution at anodically polarized Mg surfaces
We apply our novel potentiostat approach to study the chemical reactions that take place during initial corrosion at the water-Mg interface under anodic polarization. Based on the gained insight, we derive an atomistic model that explains the origin of the anodic hydrogen evolution. more
Zinc Induced Liquid Metal Embrittlement in Advanced High-Strength Steels
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
Stability of polar ZnO(0001) surfaces in dry and humid environment
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
Selectivity of solvent induced stabilisation of polar oxide surfaces
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
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