Density functional theory studies of the electronic structure of solid state actinide oxides
XD Wen, RL Martin, TM Henderson… - Chemical …, 2013 - ACS Publications
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 …
They are also of fundamental interest as members of a class of strongly correlated materials …
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 …
A many-body potential approach to modelling the thermomechanical properties of actinide oxides
MWD Cooper, MJD Rushton… - Journal of Physics …, 2014 - iopscience.iop.org
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 …
high temperatures, is reported for the first time. The embedded atom method is used to …
Occupation matrix control of d-and f-electron localisations using DFT+ U
JP Allen, GW Watson - Physical Chemistry Chemical Physics, 2014 - pubs.rsc.org
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 …
been repeatedly shown to give an improved description of localised d and f states over …
U and Xe transport in UO: Density functional theory calculations
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 …
well known. However, less well known are the mechanisms that govern fission gas …
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 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 …
DFT + U Study of Uranium Dioxide and Plutonium Dioxide with Occupation Matrix Control
JL Chen, N Kaltsoyannis - The Journal of Physical Chemistry C, 2022 - ACS Publications
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 …
and PuO2, the latter for the first time. Using the PBESol functional in conjunction with OMC …
First-principles calculation and experimental study of oxygen diffusion in uranium dioxide
B Dorado, P Garcia, G Carlot, C Davoisne… - Physical Review B …, 2011 - APS
This work provides an illustration that density functional theory (DFT)+ U calculations may
quantitatively describe transport phenomena in uranium dioxide. Oxygen diffusion …
quantitatively describe transport phenomena in uranium dioxide. Oxygen diffusion …
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 …