Temporary contract | 14 + 22 + 12 months | Belvaux
Are you fascinated by data-driven atomistic simulations for materials science? So are we! Come and join us.
We seek a highly motivated and capable PhD candidate to develop and apply ultra-fast machine-learning interatomic potentials (UFPs, Xie et al., npj Comput. Mater., 2023, 10.1038/s41524-023-01092-7) for long, multi-million-atom molecular dynamics (MD) simulations of different materials families composed of Ti and C. Titanium carbides, for example, exhibit exceptional hardness, high melting point, wear and abrasion resistance, and many other beneficial properties; their industrial applications include hard alloys and ceramic-metal composites for cutting and wear-resistant tools, protective coatings, and furnace and aerospace turbines. Together, we will identify and push the boundaries of UFPs to simulate the mechanical properties of this family of materials, in particular, hardness via nanoindentation, in agreement with and beyond experimental results.
Do you want to know more about LIST? Check our website: https://www.list.lu/
How will you contribute?
You will model the mechanical properties and plastic deformation of materials with diverse compositions of Ti and C and different structures, including MD-based nanoindentation simulations and defect analyses. To facilitate this, you will further develop the ultra-fast machine-learning potentials used, both methodologically and in implementation.
Is Your profile described below? Are you our future colleague? Apply now!
We are looking for candidates with:
• A pertinent master’s degree in computational materials science or a related discipline
• Some knowledge of the theory of materials and experience with computational methods in materials science
• Some experience with machine-learning interatomic potentials
• Good programming skills in Python
• A friendly, motivated, positive, hands-on, initiative-taking, collaborative attitude and demeanour
• Fluency in English
Any of the following will be a plus:
• Experience developing machine-learning interatomic potentials
• Experience with UFPs
• Experience with molecular dynamics, ideally with LAMMPS
• Contributions to a public code repository
Your LIST benefits
An organization with a passion for impact and strong RDI partnerships in Luxembourg and Europe that works on responsible and independent research projects
Sustainable by design, empowering our belief that we play an essential role in paving the way to a green society
Innovative infrastructures and exceptional labs occupying more than 5,000 square metres, including innovations in all that we do
An environment encouraging curiosity, innovation and entrepreneurship in all areas
Personalized learning programme to foster our staff’s soft and technical skills
Multicultural and international work environment with more than 50 nationalities represented in our workforce
Diverse and inclusive work environment empowering our people to fulfil their personal and professional ambitions
Gender-friendly environment with multiple actions to attract, develop and retain women in science
32 days’ paid annual leave, 11 public holidays, 13-month salary, statutory health insurance
Flexible working hours, home working policy and access to lunch vouchers
Apply online
Your application must include:
A motivation letter oriented towards the position and detailing your experience
A scientific CV with contact details
List of publications (and patents, if applicable)
Contact details of 2 references
Please apply ONLINE formally through the HR system. Applications by email will not be considered.
Application procedure and conditions
We kindly request applicants to provide their nationality for statistical purposes only, as part of our commitment to promoting diversity and ensuring equal opportunities in our workforce. This information will be kept confidential and will not be used for any discriminatory purposes.
LIST is dedicated to maintaining an inclusive work environment and is an equal opportunity employer. We are committed to attracting, hiring, and retaining a diverse workforce. All applicants will be considered for employment without discrimination based on national origin, race, colour, gender, sexual orientation, gender identity, marital status, religion, age, or disability.
Applications will be continuously reviewed until the position is filled. An assessment committee will thoroughly evaluate applications, adhering to guidelines designed to ensure equal opportunities. The primary criteria for selection will be the alignment of the applicant's existing skills and expertise with the requirements mentioned above.
PhD additional conditions:
Supervisor at LIST: Dr. Matthias RUPP ([email protected])
Work location: Luxembourg Institute of Science and Technology (LIST), Belvaux, Luxembourg
PhD enrolment: University of Luxembourg, Belval, Luxembourg
Please note that university enrolment fees, currently set at 400 EUR per semester (as of July 2025) must be covered by the successful applicant.
Your master diploma has to be recognized in Luxembourg. Please refer to: