PhD Position in Multiscale Modelling of Corrosion Processes in Molten Salts

The section for Autonomous Materials Discovery (AMD) at DTU Energy is looking for an outstanding candidate for a PhD scholarship within the field of multiscale modelling of corrosion processes in Ni/molten salts interfaces.

Responsibilities and qualifications

You will break new ground in developing cutting-edge multiscale methods to accurately describe the initiation and propagation of corrosion at the interface between metals (e.g., Ni) and molten salts (FLiNaK). These systems are gaining interest for their potential in molten salt nuclear reactors. You will combine atomistic simulations (density functional theory and ab-initio molecular dynamics simulations) with artificial intelligence techniques to parameterize machine learning force fields and kinetic Monte Carlo methods to model the molten salt/metal interface at multiple scales, from atomistic to mesoscopic, with the goal of identifying the fundamental mechanisms driving corrosion. Moreover, you will use this knowledge to suggest innovative approaches to mitigate and prevent corrosion. You will contribute to the development of autonomous workflows for studying corrosion. These implementations will be general and will be applied to core technologies of the department, e.g., batteries and catalysts. The project includes collaboration with experimentalists at DTU, who will verify the computational predictions as well as Saltfoss Energy, our industrial partner.

The AMD section is a leading group in combining multiscale modelling techniques, machine learning methods, and self-driving laboratories to accelerate the discovery of novel materials for energy applications. You will work in a highly collaborative and interdisciplinary environment, which comprises, among others, experts with backgrounds in physics, chemistry, materials, and computer science. The section comprises three PIs and approximately 25 PhD students and postdocs.

Qualifications

• Good communication skills in English, both written and spoken.
• Be able to work independently and take responsibility for progress and quality of projects. 
• Proved expertise in computational/theoretical physics, chemistry, materials science and related areas.
• Proved expertise in materials modelling is required.

You must have a two-year master's degree (120 ECTS points) or a similar degree with an academic level equivalent to a two-year master's degree. The degree should be within physics, chemistry or engineering.

Further information 

Further information may be obtained from Prof. Ivano E. Castelli at ivca@dtu.dk 

You can read more about Autonomous Materials Discovery at www.energy.dtu.dk 

If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark. Furthermore, you have the option of joining our monthly free seminar “PhD relocation to Denmark and startup “Zoom” seminar” for all questions regarding the practical matters of moving to Denmark and working as a PhD at DTU. 

Application procedure 

Your complete online application must be submitted no later than 15 May 2025 (23:59 Danish time). 

To view the full announcement and to apply click the 'Apply' button

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