A molecular dynamics survey of grain boundary energy in uranium dioxide and cerium dioxide

Uranium dioxide (UO2) is the primary fuel material that used in current nuclear reactors. As one of most fundamental parameters, grain boundary (GB) energy strongly influences many properties, and depend on characters properties individual GBs. Using molecular dynamics simulations, a high throughput survey GB UO2 was carried out for purpose elucidating roles geometry such as misorientation inclination, well bonding nature UO2, affecting energy. energies CeO2 were calculated comparison with to investigate generality anisotropy fluorite phase oxides. The results show significant both associated cubic symmetry structure. More interestingly, found be dependent not only crystal structure but also ionic bonding. such, oxides has differences compared fcc metals. data obtained increased knowledge will facilitate engineering fuels improved properties.