A molecular dynamics study of the thermal properties of thorium oxide

There is growing interest in the exploitation of the thorium nuclear fuel cycle as an alternative to that of uranium. As part of a wider study of the suitability of thorium dioxide (thoria) as a nuclear fuel, we have used molecular dynamics to investigate the thermal expansion, oxygen diffusion, and heat capacity of pure thoria and uranium doped (1-10%) thoria between 1500 K and 3600 K. Our results indicate that the thermal performance of the thoria matrix, even when doped with 10U, is comparable to, and possibly better than, that of UO ₂.