PuO₂ and Fuel Residues

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