Atomistic models to investigate thorium dioxide (ThO2)

Thorium dioxide (ThO(2)) is of great interest to energy research as thorium-based nuclear fuel offers the promise of increased proliferation resistance, longer fuel cycles, higher burn-up and improved wasteform characteristics in the generation of nuclear power. However, understanding of ThO(2) as a nuclear fuel is not as comprehensive as UO(2). In order to improve the atomic level understanding of thorium-based fuels, we have developed eight interatomic potential descriptions of ThO(2) by fitting the experimental lattice parameter, elastic constants and static dielectric constants. Using these interatomic potentials, we have calculated the structural and elastic properties, phase stability, defect formation energies, defect binding energies and complexes as well as the energetics of low-index surfaces. A critical assessment of all the potentials is performed by comparing the predicted properties with available experimental and first-principles calculations.