Computational Modelling of Nuclear Materials

An exciting self-funded PhD opportunity to join the Advanced Materials Modelling (AMM) Group at Loughborough. Pressurisation, corrosion and other factors may pose a threat to the safety and integrity of nuclear material packages in long term storage. Understanding the surface chemistry of bulk nuclear material during storage is essential in assessing and understanding these risks.

A large proportion of this inventory is mixed metal oxide (MOX) material. Previous practical research has highlighted that MOX behaves differently to PuO2. Whilst there are already extensive modelling studies focusing on the structural and defect properties of bulk PuO2, UO2, ThO2 and Gd2O3, the need for a true analogue of MOX is highlighted.

This project will focus on a variety of stoichiometries of previously modelled materials in bulk, where thermodynamic stability, oxidation state changes and electronic properties such as band gaps will be investigated. Defect chemistries in bulk stoichiometries will also be investigated and to understand compositional effects. Selected compositions will be expanded to surface and interface studies, where common low index surfaces will be investigated.

In particular, understanding the radiolytic and oxidative evolution on these surfaces and how this effects catalytic properties. The PhD student will be supported through joint weekly research team meetings and quarterly meetings with industrial partners (Sellafield LTD.). The student will also have the opportunity of networking with the wider nuclear community.

The student can expect high level training on technical and industry relevant skills such as report writing, time and project management and presenting at national/international conferences. This will involve travel nationally and internationally. Previously supervised students from the AMM group now working in industry (e.g.

Amentum, BAST LTD) and international labs such Los Alamos National Lab in USA. We actively encourage applicants who identify as women, disabled and Black, Asian and Minority Ethnic and LGBTQ+ as well as mature candidates and those from low socioeconomic backgrounds who can bring their experiences and voices to the studentship. 94% of Loughborough’s research impact is rated world-leading or internationally excellent.

REF 2021