Derivation of enhanced potentials for cerium brannerite and the calculation of lattice and intrinsic defect properties

A new potential has been derived for ceria and used to calculate its lattice and defect properties. The Ce4+⋯O2- potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additional physical properties, while the O2-⋯O2- potential is transferred from earlier publications on UO2 and PuO2. The overall potential is subsequently verified and validated by calculation of elastic and dielectric constants, whose values agree favourably with those measured experimentally. The potential is then employed to calculate intrinsic defect formation energies and predict the most favourable type of intrinsic disorder.