PhD position: Atomistic simulation of alumina grain boundary structure and diffusion

Oxide scales on Al- or Cr-containing alloys provide efficient and inexpensive corrosion protection. However, key atomic mechanisms in oxide scale formation are unknown or disputed, which limits insight and understanding and blocks the computational design of optimal alloys and oxide scales.

The successful candidate will develop accurate and transferable Atomic Cluster Expansion (ACE) potentials for the aluminium-oxygen system, including charge transfer. The candidate will employ these potentials for the simulation of diffusion in grain boundaries of the oxide scale and extract from the simulations the atomic scale mechanisms and diffusion coefficients that are decisive for understanding the growth rates of oxide scales.

The project will be supervised jointly by Professor Ralf Drautz from Ruhr-University Bochum and Professor Mike Finnis from Imperial College London. The successful candidate will be based at Ruhr-University Bochum and will visit Imperial College London regularly.

Tasks: The PhD candidate will develop and implement an Atomic-Cluster Expansion for the Al-O system including variable charges. The candidate will apply the model in simulations of grain boundary diffusion and transformation. This comprises carrying out high-throughput DFT calculations, code development in python, C++ and tensorflow, training of models and application of the models in large scale atomistic simulations.

Profile: We expect an excellent or very good MSc degree in physics, chemistry, materials science or related disciplines with strong interest/background in code development, atomistic simulation and machine learning.

Application: We are looking forward to receiving your application with the specification ANR: 3105 until 08.04.2024, sent by e-mail to the following address: [email protected]

Full details are available here: https://jobs.ruhr-uni-bochum.de/jobposting/d7ff34c1fb9968328dd3d8b39ea76313dbca008f?ref=homepage