Theoretical Modelling of ThO₂ Grain Boundaries Using a Novel Interatomic Potential

Abstract

Nuclear power generation is an important way to satisfy rising global energy needs without increasing dependence on coal and petroleum. However, conventional nuclear fuels, such as uranium and plutonium dioxides, raise several safety concerns. Thorium dioxide is a potentially safer alternative for nuclear reactors and, as such, is the subject of renewed research interest. Owing to the hazards of conducting experimental work on radioactive substances, a robust theoretical understanding of ThO₂ and uranium-doped ThO₂ fuel is needed. We have developed a new Th–O interatomic potential, which we have used to model ThO₂, U-doped thoria surfaces and grain boundaries, and which we will use to investigate the effect of defects on these materials.