PhD Position in Atomistic Simulation of Hydrogen-Defect Interactions in Circular Steels
Investigate atomic-scale hydrogen embrittlement mechanisms in recycled steels using advanced simulations and machine learning.
Best for:Best for materials science or physics graduates with expertise in atomistic simulations (DFT, MD) and a keen interest in computational materials engineering and sustainable energy solutions.
Overview
This PhD position at Delft University of Technology (TU Delft) focuses on unravelling the atomic-scale mechanisms of hydrogen embrittlement in compositionally complex recycled steels. As part of the NWO-funded project *CIRHY*, the successful candidate will employ density functional theory (DFT) and machine-learned interatomic potentials to develop predictive simulations. The research aims to enhance the hydrogen resistance of circular steels, supporting the transition to a sustainable hydrogen-based energy system. The project involves close collaboration with academic partners (University of Groningen, Eindhoven University of Technology, University of Twente, KU Leuven, MPI for Sustainable Materials) and the industrial partner Tata Steel. The position is based in the Computational Materials Science group at TU Delft, led by Poulumi Dey.
What you'll do
- Perform DFT calculations to model hydrogen-tramp element co-segregation at grain boundaries and phase boundaries in steels.
- Investigate atomic-scale interactions between tramp elements and dislocations, and how hydrogen modifies these interactions.
- Develop a DFT-accurate MLIP for multi-component Fe alloy systems to enable predictive MD simulations of hydrogen diffusion and trapping.
- Collaborate with an interdisciplinary academic consortium and Tata Steel to integrate simulation results with experimental data.
- Contribute to scientific publications, conference presentations, and dissemination of research findings within the M2i framework.
- Work closely with researchers from TU Delft, University of Groningen, Eindhoven University of Technology, University of Twente, KU Leuven, and MPI for Sustainable Materials.
Requirements
Degree required: Master’s degree in Materials Science and Engineering, Physics, Chemistry, or a closely related discipline.
Degree offered: PhD
Language: English; proficiency sufficient for academic research and collaboration (no formal test score required).
Instruction: English
Publications: Not explicitly required but preferred (e.g., prior publications or conference presentations).
- Proven expertise in atomistic and molecular simulation techniques, including DFT and MD simulations.
- Experience with computational materials science tools and workflows.
- Strong academic background in materials science or related fields, demonstrated by Master’s thesis and coursework.
- Excellent written and verbal communication skills in English.
- Ability to work independently and collaboratively in an interdisciplinary team.
- No nationality restrictions, but eligibility for Dutch national funding (NWO) may apply.
- No age restrictions, but standard PhD eligibility criteria (e.g., no prior PhD degree) apply.
Funding & terms
How to apply
Deadline: unknown (open until filled) · open until filled
Applicants should submit their CV, a motivation letter, and a list of publications (if any) via email to Poulumi Dey at p.dey@tudelft.nl. Additional documents may be requested during the selection process.
- CV
- Motivation letter
- List of publications (if applicable)
- Master’s degree transcripts and diploma
Contact
Poulumi Dey· PhD Supervisor
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