The position is funded by the DFG (the German Research Foundation) through the Individual Research Grants Programme "Diffusion in BCC multi-principal element alloys from experiment and ab initio". Multi-principal element alloys, in particular high-entropy alloys,  are attracting significant attention in the materials science community since they feature many attractive characteristics in terms of mechanical properties and diffusion properties. The main objective of the project is to develop a general and versatile approach for accurately describing substitutional diffusion in high-entropy alloys with unprecedented accuracy. To this end, both accurate experimental measurements and theoretical simulations are highly required.

This project is in collaboration with the team of Apl.-Prof. Dr. Sergiy Divinski at the Institute of Materials Physics, University of Münster. Apl.-Prof. Dr. Divinski has world-leading expertise in experimental measurements of diffusion in pure metals and intermetallic phases. A complete laboratory tract for radioisotope handling and high-end radionuclide counting facilities are available. The Department of Materials Design at the University of Stuttgart (head: Prof. Blazej Grabowski) will focus mainly on the ab initio density-functional-theory (DFT) informed simulations which are crucial to advance the current understanding of the observed diffusion phenomena from experiment. The main project investigator, Dr. Xi Zhang, will supervise the simulation work. He has been focusing on ab initio simulations for many years and has acquired leading expertise on finite-temperature DFT simulations, modeling multi-component diffusion, kinetic Monte Carlo simulations, and the cluster expansion technique, all of which are the key research methods required in the present project.

• Development of ab initio-based machine learning potentials

• Investigations of vacancy formation and migration properties at elevated temperatures

• Kinetic Monte Carlo simulations of diffusivities

The position requires a University Master’s degree (or equivalent) in Materials Science or in Physics with a computational background. Specifically, we would like to encourage candidates with the following qualifications to apply:

• Knowledge of solid state physics, alloy thermodynamics and kinetics, quantum mechanics, density functional theory
• Coding skills e.g., Fortran, Python, shell script, etc

• Good oral and written English language skills

• Good teamwork
   

• Annual project workshop (Stuttgart-Münster)
• German and international conferences

• An attractive, diverse, and open environment for work and life in Stuttgart city and its vicinity