About the position
PhD Position Probing Hydrogen-Defect Interaction in Circular Steels via Atomistic Simulation
Is the job funded through the EU Research Framework Programme?: Not funded by a EU programme
Is the Job related to staff position within a Research Infrastructure?: No
As a PhD researcher, you will unravel the atomic-scale mechanisms of hydrogen embrittlement in compositionally complex recycled steels, using density functional theory and machine-learned interatomic potentials, in close collaboration with leading academic partners and Tata Steel.
This position is within the project "Circularity as Opportunity: Engineering Hydrogen-Resistant Circular Steels (CIRHY)" which is a 6-year research and innovation project developing next-generation circular steels that can safely operate in hydrogen environments.
The project was granted by the Dutch national funding agency NWO in 2025.
Within this position, you will investigate the atomistic mechanisms underlying hydrogen embrittlement (HE) in circular steels, with a particular focus on the role of tramp elements at experimentally informed microstructural features.
You will combine first-principles modelling and machine-learning approaches to develop predictive simulations of hydrogen behaviour in compositionally complex Fe alloys.
Working closely with Tata Steel and an interdisciplinary academic team, your research will contribute to the development of more hydrogen-embrittlement-resistant circular steels.
Your responsibilities
In this role, you will develop fundamental insights into the atomistic mechanisms governing hydrogen embrittlement in compositionally complex circular steels.
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
This team focuses on atomistic simulations to investigate materials for sustainable energy, with proven expertise in hydrogen embrittlement, hydrogen storage and the behaviour of carbon-based materials such as graphene.
Your project on the atomistic mechanisms of hydrogen embrittlement in circular steels aligns perfectly with the team's broader interest in metal–impurity interactions, interfacial phenomena and its commitment to computation-guided design for a sustainable future.
The project is embedded within the M2i framework.The Computational Materials Science section offers a collaborative and intellectually stimulating environment, where researchers work across disciplines and scales, with ample opportunities for scientific development and impact.
Job requirements
We are looking for a self-motivated researcher to help develop atomistic insights and simulation tools for enabling hydrogen-resistant circular steels.
Join this unique programme, where you can apply your technical knowledge to collaborate with leading universities, research institutes and a major steel industry partner.
https://www.academictransfer.com/en/jobs/364245/phd-position-probing-hydrogen-d…
What you’ll bring
- 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 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.
At a glance
- Position type
- PhD
- Institution
- Delft University of Technology
- Department
- Not stated
- Research group
- Not stated
- Location
- Delft, Netherlands, NL
- Supervisor / contact person
- Not stated
- Funding
- Funding not stated
Is the job funded through the EU Research Framework Programme?: Not funded by a EU programme
The project was granted by the Dutch national funding agency NWO in 2025. - Duration
- Not stated
- Expected start
- Not stated
- Vacancy reference
- EURAXESS-468713
Research focus
- Discipline
- Materials Science, Chemistry, Physics, Mechanical Engineering
- Research area
- Surfaces & interfaces
- Methods
- DFT, Molecular dynamics (MD)
- Software
- Not stated
Dates to know
- Listed on FOSS Positions
- 28 Sep 2026
- Original advertisement date
- Not stated in the source
- Application deadline
- 30 Oct 2026 · 22:59 UTC
- Priority review date
- Not stated
- Last checked
- 28 Sep 2026
- Last updated
- 28 Sep 2026
2026-10-30T22:59:59+00:00
How to apply
Application Deadline: 30 Oct 2026 - 22:59 (UTC)
Join this unique programme, where you can apply your technical knowledge to collaborate with leading universities, research institutes and a major steel industry partner. Imagine contributing to the fundamental understanding needed to design steels that are resistant to hydrogen embrittlement, thereby enabling the safe and widespread use of hydrogen as a clean energy carrier. You can help make an impact on a more sustainable future.
From chip to ship. From machine to human being. From idea to solution. Driven by a deep-rooted desire to understand our environment and discover its underlying mechanisms, research and education at the ME faculty focusses on fundamental understanding, design, production including application and product improvement, materials, processes and (mechanical) systems.
Where to apply
Apply now
https://www.academictransfer.com/en/jobs/364245/phd-position-probing-hydrogen-defect-interaction-in-circular-steels-via-atomistic-simulation/apply/
Original sources
Have a question about this position?
Send a private message to the FOSS Positions administrator.
Sign in to message the administrator →Questions & discussion 0
Ask about the opportunity or help another researcher. Comments are public and show your display name. Keep private information in Messages.
Be the first to ask a question or share something useful.
Join the conversation
Create an account and start commenting immediately. No email verification is required.