Decommissioning, Immobilisation and Storage
soluTIons for NuClear wasTe InVEntories

PuO2 and Fuel Residues

DISTINCTIVE is a multi-disciplinary collaboration of 10 universities and 3 key industry partners from across the UK’s civil nuclear sector. 

Computational modelling of PuO<sub>2</sub> ageing and fuel residues.

Computational modelling of PuO2 ageing and fuel residues.


Academic Investigator(s) – Mark Read

University – University of Birmingham

Ageing mechanisms associated with the storage of PuO2 are poorly understood. The generation, stability and mobility of fission products in addition to the role of the surface oxide layer being key factors.

Computational modelling techniques would employ robust interatomic potentials derived from empirical fitting to experimental data to predict bulk and surface structures and their defect chemistry. Relative thermodynamic stabilities of fission products would be calculated and compared to bulk and surface sites in order to predict migration pathways and mechanisms. Extended defects such as grain boundaries and their role in fission product migration would be simulated using surface simulation techniques. These simulations would be extended through the application of molecular dynamic techniques to model the effect of radiation damage on the lattice structure and subsequent effect on fission product mobility. The combination of these modelling techniques would provide valuable insight into furthering the understanding of ageing mechanisms associated with PuO2 at the atomic scale

Back to Top