Publisher
source

Delft University of Technology

PhD Position in Hydrogen-Defect Interaction in Circular Steels via Atomistic Simulation Delft University of Technology in Netherlands

Degree Level

PhD

Field of study

Computer Science

Funding

Doctoral candidate employed for 4 years in two contracts (initial 1.5 years plus 2.5 years upon positive review). Salary is €3204–€4051 gross per month over the four years based on a full-time 38-hour contract, plus 8% holiday allowance and 8.3% end-of-year bonus. TU Delft also offers a customizable compensation package, health insurance discounts, and monthly work costs contribution.

Deadline

Oct 30, 2026

Country flag

Country

Netherlands

University

Delft University of Technology

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Keywords

Computer Science
Chemistry
Mechanical Engineering
Materials Science
Molecular Dynamics
Density Functional Theory
Atomistic Simulation
Physics
Computational Materials Science

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About this position

TU Delft is advertising a PhD position in hydrogen embrittlement, atomistic simulation, and circular steels within the CIRHY project. The project focuses on understanding the atomic-scale mechanisms of hydrogen-defect interaction in recycled, compositionally complex steels, with the goal of designing steels that can safely operate in hydrogen environments.

The research is based in the Faculty of Mechanical Engineering at Delft University of Technology and is embedded in a broad collaborative network involving TU Delft, the University of Groningen, Eindhoven University of Technology, University of Twente, KU Leuven, the MPI for Sustainable Materials, and industrial partner Tata Steel. The work is part of the wider M2i framework and contributes to sustainable energy materials research.

The successful candidate will use Density Functional Theory (DFT) and molecular dynamics (MD), and will develop a machine-learned interatomic potential (MLIP) for predictive simulations of hydrogen diffusion, trapping, co-segregation, and defect interactions in multi-component Fe alloys. Key topics include grain boundaries, phase boundaries, dislocations, tramp elements, and hydrogen embrittlement mechanisms.

Applicants should have a Master’s degree in Materials Science and Engineering, Physics, Chemistry, or a closely related field. Strong experience in atomistic and molecular simulation is required, especially DFT and MD. The post also values motivation to learn MLIP methods, a strong academic track record, and excellent English communication skills. Publications and conference experience are helpful but not mandatory.

The position is a 4-year employment contract for a PhD candidate. Salary ranges from €3204 to €4051 gross per month depending on the year of appointment, with an 8% holiday allowance and 8.3% end-of-year bonus. Additional employee benefits include a customizable compensation package, health insurance discounts, and a monthly work costs contribution.

The position is located in Delft, Netherlands. The application deadline is 30 October 2026. To apply, submit an online application with a one-page motivation letter, CV, and any journal or conference publications. The application should be addressed to Poulumi Dey. Email applications are not accepted.

Funding details

Doctoral candidate employed for 4 years in two contracts (initial 1.5 years plus 2.5 years upon positive review). Salary is €3204–€4051 gross per month over the four years based on a full-time 38-hour contract, plus 8% holiday allowance and 8.3% end-of-year bonus. TU Delft also offers a customizable compensation package, health insurance discounts, and monthly work costs contribution.

What's required

Applicants should hold a Master’s degree in Materials Science and Engineering, Physics, Chemistry or a closely related discipline. Strong prior experience in atomistic and molecular simulation techniques, especially density functional theory (DFT) and molecular dynamics (MD), is required. Candidates should be keen to learn machine learning interatomic potentials, have a strong academic record evidenced by their Master’s thesis and relevant coursework, and possess excellent written and verbal English communication skills. Prior publications and conference participation are an advantage but not mandatory.

How to apply

Apply online via the application button no later than 30 October 2026. Upload a cover letter describing your motivation and specific qualifications, your CV, and copies of any journal or conference publications if available. Address the application to Poulumi Dey; applications by email or post will not be processed.

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