Unit mechanisms of fission gas release: Current understanding and future needs
Gaseous fission product transport and release has a large impact on fuel performance,
degrading fuel and gap properties. While gaseous fission product behavior has been …
degrading fuel and gap properties. While gaseous fission product behavior has been …
Mechanistic materials modeling for nuclear fuel performance
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 …
nuclear reactors. However, their ability to predict fuel behavior under abnormal conditions is …
Cluster dynamics simulation of uranium self-diffusion during irradiation in UO2
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 …
Frenkel pair defects (ie vacancies and interstitials) are created. The steady-state …
Atomistic modeling of intrinsic and radiation-enhanced fission gas (Xe) diffusion in UO2±x: Implications for nuclear fuel performance modeling
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 …
of fission gas atoms (Xe) in UO 2 nuclear fuel has been calculated for a range of non …
Cluster dynamics simulation of xenon diffusion during irradiation in UO2
Diffusion of fission gas in UO 2 nuclear fuel impacts several important performance metrics,
such as fission gas release, swelling, and thermal conductivity. Current empirical models of …
such as fission gas release, swelling, and thermal conductivity. Current empirical models of …
Density Functional Theory Calculations of UO2 Oxidation: Evolution of UO2+x, U4O9–y, U3O7, and U3O8
Formation of hyperstoichiometric uranium dioxide, UO2+ x, derived from the fluorite structure
was investigated by means of density functional theory (DFT) calculations. Oxidation was …
was investigated by means of density functional theory (DFT) calculations. Oxidation was …
Advances in first-principles modelling of point defects in UO2: f electron correlations and the issue of local energy minima
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 …
behaviour in UO 2 using approximations beyond density functional theory (DFT), in …
Parametrization of for noncollinear magnetic configurations: Multipolar magnetism in
To explore the formation of noncollinear magnetic configurations in materials with strongly
correlated electrons, we derive a noncollinear LSDA+ U model involving only one parameter …
correlated electrons, we derive a noncollinear LSDA+ U model involving only one parameter …
DFT+ U investigation of charged point defects and clusters in UO2
We present a physically justified formalism for the calculation of point defects and cluster
formation energies in UO 2. The accessible ranges of chemical potentials of the two …
formation energies in UO 2. The accessible ranges of chemical potentials of the two …
Dislocation loop evolution in Kr‐irradiated ThO2
The early stage of microstructural evolution of ThO2, under krypton irradiation at 600, 800,
and 1000° C, was investigated using in situ transmission electron microscopy (TEM) …
and 1000° C, was investigated using in situ transmission electron microscopy (TEM) …