The multipole concept, which characterizes the spacial distribution of scalar and vector
objects by their angular dependence, has already become widely used in various areas of …

Over the last decade, a significant amount of work has been devoted to point defect
behaviour in UO 2 using approximations beyond density functional theory (DFT), in …

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 …

We explore the consequences of nonthermal plasma-activation on product yields in catalytic
ammonia synthesis, a reaction that is equilibrium-limited at elevated temperatures. We …

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 …

Oxide‐ion conductors are gaining attention as future materials in energy applications, such
as solid oxide fuel cells. Many Bi‐containing compounds exhibit high oxide‐ion conductivity …

The present work reports first-principles DFT+ U calculations of uranium self-diffusion in
uranium dioxide (UO 2), with a focus on comparing calculated activation energies to those …

MgNb2O6 with a columbite structure was theoretically predicted as a prospective oxygen ion
conductor. This compound was successfully synthesized by the Pechini method. The Li-and …