Computational Modelling of Nuclear Materials (Ref: CM/PG-SF1/2026)

About the Project

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.

For informal enquiries contact: p.goddard@lboro.ac.uk

Name of primary supervisor/CDT lead:

Pooja Goddard p.goddard@lboro.ac.uk

https://www.lboro.ac.uk/departments/chemistry/staff/pooja-goddard/

Names of secondary supervisors:

Prof. Roger Smith https://www.lboro.ac.uk/departments/maths/staff/roger-smith/

Dr. Kenny Jolley https://www.lboro.ac.uk/departments/chemistry/staff/kenny-jolley/

Entry requirements:

Strong numeracy and numerical methods skills and a willingness to learn programming and parallel computing techniques are essential requirements for this project. The candidate will be required to attend seminars and other internal events regularly. Applicants should have, or expect to achieve, at least a 2:1 Honours degree (or equivalent) in Mathematics, Physics, Chemistry, Materials Science or a related subject. A relevant Master’s degree and/or experience in one or more of the following is desirable: Python, Matlab, C, Density Functional Theory, Molecular Dynamics, High Performance Computing.

English language requirements:

English language requirements:Applicants must meet the minimum English language requirements.

Further details are available on the International website (http://www.lboro.ac.uk/international/applicants/english/).

Bench fees required: No

Closing date of advert: 1st April 2027

Start date: October 2026, February 2027, July 2027, October 2027

Full-time/part-time availability: Full-time 3 years, Part-time 6 years

Fee band: 2025/26 Band RB: UK: £5,006 ; International: £28,600

How to apply:

All applications should be made online. Under programme name, select Chemistry. Please quote the advertised reference number: CM/PG-SF1/2026 in your application.

To avoid delays in processing your application, please ensure that you submit a CV and the minimum supporting documents.

The following selection criteria will be used by academic schools to help them make a decision on your application. Please note that this criteria is used for both funded and self-funded projects.

Please note, applications for this project are considered on an ongoing basis once submitted and the project may be withdrawn prior to the application deadline, if a suitable candidate is chosen for the project

Project search terms:

applied chemistry, applied mathematics, chemical physics, materials science, mathematical modelling, quantum mechanics, nuclear materials, computational

Email Address Sci:

sci-pgr@lboro.ac.uk