Job description

Oxidation modeling is normally performed at macroscopic scales based on diffusion theories. Predictive models have been developed in the recent past to investigate the kinetics of wüstite layer formation on pure iron for a wide range of oxygen partial pressures and to probe the effect of gas composition on the kinetics of oxidation. Experimental tools (e.g., X-ray diffraction, scanning electron microscopy with energy dispersive spectroscopy, etc) can be employed to study the oxidation behavior on materials e.g., Fe and Ni-based alloys. However, most of the experimental techniques are primarily restricted to macroscopic scale and hence lack atomistic insights into interaction between oxygen atoms and alloy elements and the interfacial oxidation reaction process. To this end, Molecular dynamics (MD) can be used as a tool to study oxidation at atomistic level. MD method has been used in the existing work to explore the growth, atomic diffusion and charge state of oxidation from an atomistic perspective. However, the major limitation of the state-of-the-art MD studies is that they are primarily restricted to study oxidation process in binary alloys. This is because of the lack of reliable interatomic potentials for multi-component systems (beyond binary alloys) to be employed within MD simulations. The main aim of the project is to develop a theoretical framework for the atomistic modeling of the oxidation process on alloyed steels under annealing conditions. The atomistic model developed within this project will thus be capable of studying the effects of the steel composition and oxygen partial pressure on the growth of the oxide layer on the steel surface. Hence, the atomistic insights obtained within this project will complement the findings of the OxiTool model developed by Tata Steel together with TU Delft in an earlier project.
During this four-year project, the PhD student will work within a team comprising of members from Materials Science and Engineering (MSE) department of TU Delft and Tata Steel on the above described research problem. The PhD student will especially focus on using Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to investigate oxidation process on steels. It is expected from the applicant to have prior experience on using DFT and MD based simulation techniques. The applicant should be keen to learn new techniques for development of interatomic potentials for MD simulations.
This position is primarily scientific in nature, but the PhD student is expected to contribute to the understanding of oxidation process on alloyed steels under annealing conditions as observed during annealing of the cold rolled steel strips in the first (natural gas fired) furnace. The project is embedded within the M2i framework. The project will be carried out in the research group of Poulumi Dey from MSE department of TU Delft. The PhD student will be in regular contact with Wanda Melfo and Marga Zuijderwijk from Tata Steel.

Job requirements

We are interested in candidates with the following qualifications:
• a MSc degree in Materials Science and Engineering, Physics, Chemistry or a similar engineering discipline;
• prior experience on using Density Functional Theory (DFT) and Molecular Dynamics based simulation techniques;
• willingness to learn new techniques for development of interatomic potentials for MD simulations;
• prior experience on publications in international peer-reviewed journals and conference participation is an added advantage but not mandatory;
• excellent written and verbal communication skills in English

Contact

For more information about this vacancy, please contact Dr. Poulumi Dey, Assistant Professor, via: [email protected]