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Understanding Radiation Damage in Complex Oxides

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  • Full or part time
    Prof N Allan
  • Application Deadline
    Applications accepted all year round

Project Description

TMCS is an EPSRC Centre for Doctoral Training operated by the Universities of Oxford, Bristol and Southampton.

In year one you will be based in Oxford with a cohort of around 12–15 other TMCS students, and will receive in-depth training in fundamental theory, software development, and chemical applications, delivered by academics from all three Universities. Successful completion of the year-one program leads to the award of an Oxford MSc, and progression to the 3-year PhD project based in Bristol, and detailed below.

Understanding Radiation Damage in Complex Oxides

The safe storage of nuclear material, generated both commercially and for national defence purposes, is a UK Government priority. For example, the ponds and silos at Sellafield are major safety and security threats, costing £70M/annum just to maintain their basic condition. In addition, the Government has reaffirmed its commitment to Nuclear Power as a crucial part of the energy generation capacity over the next 30–50 years, and possibly beyond. New-Build at Hinkley Point will see an investment of £16B in the South West alone. A key aim is for “the UK to have a clear competitive edge in waste management and decommissioning technologies ... through innovation and experience”.

Theory has a vital role to play. Information can be gleaned from computer simulations that would be difficult or impossible to extract from experiment alone. Advances in simulation algorithms and computer hardware have made the simulation of the damage cascades caused by the recoil of the atoms which release at realistic energies in large unit cells containing tens of millions of atoms much more straightforward, enabling predictions of damage and swelling; indeed such applications have in turned pushed forward further methodological advances such as long-timescale methods in molecular dynamics and adaptive Kinetic Monte Carlo. The atomistic information gleaned from the simulations is revealing crucial information not only about the mechanisms of damage creation but also healing. Thus a central part of this project is the analysis of the factors that govern the extent and efficiency of the healing processes that occur after damage.

The project will involve a combination of ab initio studies, molecular dynamics simulations and long-timescale calculations, developing where necessary new methodology and new tools for analysis of the results (e.g. J. Phys. Condens. Matter 2014, 26, 485011). We will examine healing processes and how these are affected by the incorporation of impurities, ions in different oxidation states and other defects. For the first time we will be looking at interfaces – surfaces and grain boundaries - there is increasing recognition of the importance of different functionalities of different interfaces, and the potential for tailoring these for improved performance (Science 2010, 327, 1631). This will include calculating the segregation of radionuclides to surfaces and grain boundaries and investigating diffusion in the bulk and at these interfaces.

On the methodology side it involves collaboration with staff at STFC Daresbury, there are experimental links with the Interface Analysis Centre at Bristol (Dr. Tom Scott). The project will form part of the Bristol-Oxford Nuclear Centre. The work is also in alignment with a major UK enterprise.

Funding Notes

Full funding of fees and stipend for 4 years.
Standard EPSRC stipend (currently £14,057)

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