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

1000scholars; Delft; On-site; EUR 36,000 - 45,000; Full time

Benefits offered by this job

Restaurant d'entreprise

Indemnités de stage/alternance

Job summary

The Computational Materials Science section at TU Delft seeks a PhD candidate to investigate hydrogen embrittlement in circular steels, using density functional theory and machine-learned interatomic potentials. You will collaborate with Tata Steel and a broad academic network to advance hydrogen-resistant circular steels.

This four-year doctoral program offers a structured training environment within TU Delft Graduate School, including relocation support and a competitive salary under the Dutch

Qualifications

• Master’s degree in Materials Science and Engineering or closely related field.
• Strong background in atomistic and molecular simulations (DFT and MD).
• Keen to learn machine-learning interatomic potentials for MD simulations.
• Excellent written and spoken English; publications in peer‑reviewed journals are a plus.

Responsibilities

• Perform DFT calculations to model hydrogen-tramp element interactions at defects.
• Develop a DFT-accurate MLIP for multi-component Fe alloys.
• Conduct MD simulations to study hydrogen diffusion and trapping near interfaces.
• Collaborate with TU Delft colleagues and industry partner Tata Steel; contribute to publications.

Skills

Atomistic simulations

DFT

MD simulations

English proficiency

Education

Master’s degree in Materials Science & Engineering

Physics or Chemistry background

Tools

DFT software

MD packages

MLIP development

Job description

Job description

Join TU Delft and help design hydrogen-resistant steels for a sustainable energy future. 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.

At TU Delft, you will contribute to a transformative research initiative focused on enabling the transition to a hydrogen-based energy system. 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. By combining advanced experiments with multiscale modelling, CIRHY enables reliable, sustainable steels for future infrastructure and industry. The project was granted by the Dutch national funding agency NWO in 2025.

Understanding hydrogen-material interactions at the atomic scale remains one of the most complex and urgent challenges in the transition to a hydrogen-based energy system. Since the first discovery of the phenomenon in 1875, several hypotheses have been proposed about the mechanistic origin of hydrogen embrittlement (HE). Atomistic modelling can play a crucial role in verifying, characterizing and quantifying the HE mechanisms, since hydrogen is challenging to detect experimentally. Machine learning potentials can overcome typical bottlenecks of empirical potentials for simulating dislocations, cracks and hydrogen diffusion near precipitates embedded in ferritic iron. While considerable progress has been made in simulating hydrogen behaviour in the presence of defects (e.g., grain boundaries) in iron, the effects of hydrogen in compositionally complex recycled steels remain poorly understood.

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

• 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

Your work environment

You will be part of Team Dey within the Computational Materials Science section at TU Delft. 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.

You will collaborate closely with researchers from a broad consortium, including academic partners from the University of Groningen, Eindhoven University of Technology, University of Twente, KU Leuven and the MPI for Sustainable Materials, as well as the industrial partner Tata Steel. 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. You are independent but also a good team player and are willing to cooperate closely with other researchers and our industry partners.

Furthermore, you meet the following requirements:

• 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.

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.

Conditions of employment

Doctoral candidates will be offered a 4-year period of employment in principle, but in the form of 2 employment contracts. An initial 1,5 year contract with an official go/no go progress assessment within 15 months. Followed by an additional contract for the remaining 2,5 years assuming everything goes well and performance requirements are met.

Salary and benefits are in accordance with the Collective Labour Agreement for Dutch Universities, increasing from €3204 - €4051 gross per month, from the first year to the fourth year based on a fulltime contract (38 hours), plus 8% holiday allowance and an end‑of‑year bonus of 8.3%.

As a PhD candidate you will be enrolled in the TU Delft Graduate School. The TU Delft Graduate School provides an inspiring research environment with an excellent team of supervisors, academic staff and a mentor. The Doctoral Education Programme is aimed at developing your transferable, discipline‑related and research skills.

The TU Delft offers a customisable compensation package, discounts on health insurance, and a monthly work costs contribution. Flexible work schedules can be arranged.

Will you need to relocate to the Netherlands for this job? TU Delft is committed to make your move as smooth as possible! The HR unit, Coming to Delft Service, offers information on their website to help you prepare your relocation. In addition, Coming to Delft Service organises events to help you settle in the Netherlands, and expand your (social) network in Delft. A Dual Career Programme is available, to support your accompanying partner with their job search in the Netherlands.

TU Delft (Delft University of Technology)

Working at TU Delft means contributing to solutions that really make a difference.

For over 180 years, we have been training engineers who make an impact worldwide in companies, government bodies, or as entrepreneurs. Our alumni turn knowledge into concrete solutions for the challenges of today and tomorrow. These challenges are changing rapidly. That is why we focus on themes such as energy, climate, digitalisation, artificial intelligence (AI), and smart mobility every day. Our education and research are directly aligned with what society needs now and in the future.

At TU Delft, our people make the difference. With their knowledge and curiosity, our staff provide a high‑quality education and conduct pioneering research that extends beyond the campus. You will have the opportunity to take the initiative, work with others, and grow as a professional. Working at TU Delft means join an international community of professionals and students. Together, we create knowledge, innovations, and solutions that help move the world forward.

Faculty Mechanical Engineering

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.

ME is a dynamic and innovative faculty with high-tech lab facilities and international reach. It’s a large faculty but also versatile, so we can often make unique connections by combining different disciplines. This is reflected in ME’s outstanding, state‑of‑the‑art education, which trains students to become responsible and socially engaged engineers and scientists. We translate our knowledge and insights into solutions to societal issues, contributing to a sustainable society and to the development of prosperity and well‑being. That is what unites us in pioneering research, inspiring education and (inter)national cooperation.