The actinide oxides have been extensively studied in the context of the nuclear fuel cycle.
They are also of fundamental interest as members of a class of strongly correlated materials …

Fuel performance codes are critical tools for the design, certification, and safety analysis of
nuclear reactors. However, their ability to predict fuel behavior under abnormal conditions is …

A many-body potential model for the description of actinide oxide systems, which is robust at
high temperatures, is reported for the first time. The embedded atom method is used to …

The use of a density functional theory methodology with on-site corrections (DFT+ U) has
been repeatedly shown to give an improved description of localised d and f states over …

The detrimental effects of the fission gas Xe on the performance of oxide nuclear fuels are
well known. However, less well known are the mechanisms that govern fission gas …

Based on density functional theory (DFT) and empirical potential calculations, the diffusivity
of fission gas atoms (Xe) in UO 2 nuclear fuel has been calculated for a range of non …

As fission fragments pass through UO 2 nuclear fuel, a considerable concentration of
Frenkel pair defects (ie vacancies and interstitials) are created. The steady-state …

DFT+ U with occupation matrix control (OMC) is applied to study computationally bulk UO2
and PuO2, the latter for the first time. Using the PBESol functional in conjunction with OMC …

This work provides an illustration that density functional theory (DFT)+ U calculations may
quantitatively describe transport phenomena in uranium dioxide. Oxygen diffusion …

Formation of hyperstoichiometric uranium dioxide, UO2+ x, derived from the fluorite structure
was investigated by means of density functional theory (DFT) calculations. Oxidation was …