Fission gas release from UO2 nuclear fuel: A review
J Rest, MWD Cooper, J Spino, JA Turnbull… - Journal of Nuclear …, 2019 - Elsevier
Gaseous fission product generation, transport, and release can have a large impact on
nuclear fuel performance, degrading fuel and fuel–cladding gap properties. Over the past …
nuclear fuel performance, degrading fuel and fuel–cladding gap properties. Over the past …
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 …
[HTML][HTML] DFT+ U study of the structures and properties of the actinide dioxides
The actinide oxides play a vital role in the nuclear fuel cycle. For systems where current
experimental measurements are difficult, computational techniques provide a means of …
experimental measurements are difficult, computational techniques provide a means of …
Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high …
A new group of thermoelectric materials, trigonal and tetragonal XYZ2 (X, Y: rare earth or
transition metals, Z: group VI elements), the prototype of which is TmAgTe2, is identified by …
transition metals, Z: group VI elements), the prototype of which is TmAgTe2, is identified by …
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 …
Water on actinide dioxide surfaces: a review of recent progress
The fluorite structured actinide dioxides (AnO2), especially UO2, are the most common
nuclear fuel materials. A comprehensive understanding of their surface chemistry is critical …
nuclear fuel materials. A comprehensive understanding of their surface chemistry is critical …
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 …
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 …
Ordering of oxygen vacancies and excess charge localization in bulk ceria: A study
The importance of ceria (CeO 2) in many applications originates from the ease of oxygen
vacancy formation and healing. The ordering of vacancies and the whereabouts of the …
vacancy formation and healing. The ordering of vacancies and the whereabouts of the …
DFT+ study of self-trapping, trapping, and mobility of oxygen-type hole polarons in barium stannate
The charge-transfer insulating perovskite oxides currently used as fuel cell electrolytes
undergo, at high temperature, an oxidation reaction 1 2 O 2 (g)+ VO••→ OOX+ 2 h•, that …
undergo, at high temperature, an oxidation reaction 1 2 O 2 (g)+ VO••→ OOX+ 2 h•, that …