Postdoc Atomistic Insights into Carburization, Wetting and Graphitization of Carbonaceous Materials

Join TU Delft’s contribution to the “Groeien met Groen Staal (GGS)” programme and help drive the transition to CO₂-neutral steelmaking. As a postdoctoral researcher, you will uncover the atomistic mechanisms behind carburization, wetting and graphitization of carbonaceous materials, in close collaboration with Tata Steel Netherlands.

Job description

At TU Delft, you will contribute to a transformative national initiative: “Groeien met Groen Staal (GGS)” programme. The project aims to advance green steel production via hydrogen-based direct reduced iron (H-DRI). Within this ambitious project, you will focus on the atomistic mechanisms governing carburization, wetting and catalytic graphitization of carbonaceous materials. Using advanced atomistic modelling techniques, you will unravel iron-carbon interactions at the electronic and atomic scale, delivering insights directly relevant to the sustainable steelmaking route.

Team Dey within the Computational Materials Science section at TU Delft is actively involved in Theme II: Production within the GGS programme. This initiative pushes beyond current state-of-the-art technologies, exploring alternatives to conventional blast furnace (BF) and basic oxygen furnace (BOF) routes. A promising pathway combines hydrogen-based direct reduction (DR) with reduced electric furnace technologies (REF) and the BOF. Within this context, this position focuses on understanding the atomistic mechanisms that underpin these processes, providing fundamental insights into carbon behaviour, interfacial interactions and material transformations that are essential for optimising next-generation steelmaking routes.

Where experimental work within the project focuses on process development and validation, this position addresses the underlying governing atomistic mechanisms. A critical factor in the REF route is the role of carbon, particularly in relation to graphitization, wetting behaviour and interfacial interactions. Understanding these processes at the atomistic level is essential to control carburization and the melting phenomena. Your work will provide the theoretical foundation that supports and complements experimental efforts within the GGS programme.

Your responsibilities

In this role, you will develop fundamental insights into the atomistic mechanisms governing carburization, wetting and graphitization of carbonaceous materials in relation to H-DRI. As a postdoctoral researcher, you will:

• Perform atomistic simulations to obtain insights into the electronic structure of carbonaceous materials.
• Perform atomistic simulations to study the graphitization mechanisms of carbonaceous materials.
• Perform atomistic simulations to investigate carburization and the wetting behaviour at carbon–iron interfaces.
• Collaborate closely with researchers within department MSE, the GGS programme and Tata Steel Netherlands to connect modelling insights with process development.
• Contribute to scientific publications, conference presentations and the development of new research proposals in the field of green steel.

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 carburization, wetting and graphitization aligns with the team's broader interest in metal–carbon interactions and its commitment to computation-guided design for green technologies including steel production.

You will collaborate closely with researchers from the GGS programme, including experimental teams and partners such as Tata Steel Netherlands. 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 new technologies for green steel production. 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 PhD degree in Materials Science and Engineering, Physics, Chemistry, or a closely related discipline.
• You have sound knowledge in interfacial reactions phenomena. Prior knowledge in pyrometallurgical fundamentals (including thermodynamics and reaction kinetics) as well as in ironmaking and steelmaking technologies is a bonus.
• You have a strong expertise in atomistic and molecular simulation techniques (density functional theory, molecular dynamics, ab initio molecular dynamics), including experience with development of machine learning interatomic potentials, and can apply these to elucidate mechanisms governing wetting behavior, carburization and the mechanistic pathways of graphitization in carbon-based materials.
• You have a strong track record in scientific research, as evident from publications in peer-reviewed international journals and conference participation.
• You have excellent written and verbal communication skills in English.

Join this unique programme, where you can apply your technical knowledge to a project with Tata Steel Netherlands. Imagine designing new processes more sustainable and (cost-)efficient and improving the recyclability of steel. You can help make an impact on society!

About TU Delft

Delft University of Technology is a top international university combining science, engineering and design.