PhD in Probing Hydrogen-Defect Interaction in Circular Steels via Atomistic Simulation

Original title: PhD Position Probing Hydrogen-Defect Interaction in Circular Steels via Atomistic Simulation

• Perform Density Functional Theory (DFT) calculations to model hydrogen-tramp element co-segregation at grain boundaries and phase boundaries
• Perform DFT to obtain atomistic insights into how tramp elements interact with dislocations and how hydrogen modifies these interactions
• Develop a DFT-accurate machine-learned interatomic potential (MLIP) for a multi-component Fe alloy system, enabling predictive molecular dynamics (MD) simulations capable of probing hydrogen diffusion and trapping at interfaces in the presence of tramp elements with near-DFT accuracy
• Collaborate closely with a broad team of researchers from the department MSE of TU Delft, University of Groningen, Eindhoven University of Technology, University of Twente, KU Leuven, and MPI for Sustainable Materials, as well as with the project's industrial partner, Tata Steel.
• Contribute to scientific publications, conference presentations and the dissemination of research findings within the M2i framework
• You hold a Master’s degree in Materials Science and Engineering, Physics, Chemistry or a closely related discipline.
• You have a strong background and prior experience in atomistic and molecular simulation techniques, specifically density functional theory (DFT) and molecular dynamics (MD) simulations.
• You are keen to learn new techniques for the development of machine learning interatomic potentials for MD simulations.
• You have a strong academic track record, as evident from your Master's thesis and relevant coursework.
• You have excellent written and verbal communication skills in English.
• Prior experience on publications in international peer-reviewed journals and conference participation is an added advantage but not mandatory.
• A cover letter in which you describe your motivation and specific qualifications for this position (max 1 page)
• Copies of any journal/conference publications (if any).
• You can apply online. We will not process applications sent by email and/or post.
• Please do not contact us for unsolicited services.