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Title: Thermal Energy Transport in Oxide Nuclear Fuel

Journal Article · · Chemical Reviews
ORCiD logo [1];  [2];  [3];  [4];  [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [5];  [6];  [3];  [7];  [8]; ORCiD logo [9]; ORCiD logo [10];  [11];  [2]
  1. Idaho National Laboratory, 1955 North Fremont Avenue, Idaho Falls, Idaho 83415, United States
  2. School of Materials Engineering, Purdue University, 701 West Stadium Avenue, West Lafayette, Indiana 47907, United States
  3. Materials Science and Technology Division, Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, Tennessee 37831, United States
  4. Materials Science and Technology Division, Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87545, United States
  5. Department of Mechanical and Aerospace Engineering, The Ohio State University, 201 West 19th Ave, Columbus, Ohio 43210, United States
  6. European Commission, Joint Research Center, Postfach 2340, D-76125 Karlsruhe, Germany
  7. U.S. Air Force Research Laboratory, Sensors Directorate, 2241 Avionics Circle, Wright Patterson AFB, Ohio 45433, United States
  8. Department of Applied Physics and Applied Mathematics, Columbia University, 500 West 120th Street, New York, New York 10027, United States
  9. KBR, 2601 Mission Point Boulevard, Suite 300, Dayton, Ohio 45431, United States
  10. Department of Physics and Astronomy, Bowling Green State University, 705 Ridge Street, Bowling Green, Ohio 43403, United States
  11. Department of Materials Science and Engineering, University of Florida, 158 Rhines Hall, Gainesville, Florida 32611, United States

Not Available

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Nuclear Energy (NE); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1836354
Journal Information:
Chemical Reviews, Journal Name: Chemical Reviews Journal Issue: 3 Vol. 122; ISSN 0009-2665
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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The role of crystal orientation in the dissolution of UO2 thin films journal December 2018
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Thermal transport properties of uranium dioxide by molecular dynamics simulations journal April 2008
Comparison of interatomic potentials for UO2 journal May 2008
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Irradiation effects in UO2 and CeO2 journal October 2013
Effects of edge dislocations on thermal transport in UO2 journal March 2013
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Thermal property change of MOX and UO2 irradiated up to high burnup of 74GWd/t journal September 2013
Xenon migration in UO2 under irradiation studied by SIMS profilometry journal September 2013
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Pipe diffusion at dislocations in UO2 journal April 2014
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Evolution of spent nuclear fuel in dry storage conditions for millennia and beyond journal August 2014
An attempt to reproduce high burn-up structure by ion irradiation of SIMFUEL journal September 2014
Molecular dynamics simulations of intergranular fracture in UO2 with nine empirical interatomic potentials journal September 2014
Molecular dynamics simulations of grain boundary thermal resistance in UO2 journal September 2014
Two convenient low-temperature routes to single crystals of plutonium dioxide journal November 2014
Microstructure changes and thermal conductivity reduction in UO2 following 3.9 MeV He2+ ion irradiation journal November 2014
Thermal conductivity of porous UO2: Molecular Dynamics study journal November 2014
Bubble formation and Kr distribution in Kr-irradiated UO2 journal January 2015
Effect of pores and He bubbles on the thermal transport properties of UO2 by molecular dynamics simulation journal January 2015
Uncertainty and sensitivity analysis of fission gas behavior in engineering-scale fuel modeling journal January 2015
Atomistic investigation of the structure and transport properties of tilt grain boundaries of UO2 journal March 2015
Microstructural evolution of RPV steels under proton and ion irradiation studied by positron annihilation spectroscopy journal March 2015
Influence of instrument conditions on the evaporation behavior of uranium dioxide with UV laser-assisted atom probe tomography journal April 2015
Multiscale simulation of xenon diffusion and grain boundary segregation in UO2 journal July 2015
Thermophysical properties and oxygen transport in the (U ,Pu1−)O2 lattice journal June 2015
UO2–UN composites with enhanced uranium density and thermal conductivity journal October 2015
Modelling the thermal conductivity of (U Th1−)O2 and (U Pu1−)O2 journal November 2015
Behavior of fission gases in nuclear fuel: XAS characterization of Kr in UO2 journal November 2015
Cluster dynamics modeling of the effect of high dose irradiation and helium on the microstructure of austenitic stainless steels journal January 2016
Development of a multiscale thermal conductivity model for fission gas in UO2 journal February 2016
Multiscale modeling of thermal conductivity of high burnup structures in UO2 fuels journal March 2016
Synthesis of nc-UO2 by controlled precipitation in aqueous phase journal August 2016
Thermal transport at (001) twist grain boundaries in UO2 journal October 2016
Mechanical properties of UO2 thin films under heavy ion irradiation using nanoindentation and finite element modeling journal October 2016
Evolution of extended defects in polycrystalline Au-irradiated UO 2 using in situ TEM: Temperature and fluence effects journal December 2016
Full characterization of dislocations in ion-irradiated polycrystalline UO2 journal October 2017
Modeling copper precipitation hardening and embrittlement in a dilute Fe-0.3at.%Cu alloy under neutron irradiation journal November 2017
Bubble evolution in Kr-irradiated UO2 during annealing journal December 2017
Irradiation-induced defect formation and damage accumulation in single crystal CeO2 journal January 2018
Interaction between U/UO2 bilayers and hydrogen studied by in-situ X-ray diffraction journal April 2018
The defect chemistry of U O 2 ± x from atomistic simulations journal June 2018
Restructuring in high burnup UO2 studied using modern electron microscopy journal October 2018
Implementation of a multilayer model for measurement of thermal conductivity in ion beam irradiated samples using a modulated thermoreflectance approach journal October 2018
Fission gas release from UO2 nuclear fuel: A review journal January 2019
Lattice thermodynamic behavior in nuclear fuel ThO2 from first principles journal December 2018
STEM-EDS/EELS and APT characterization of ZrN coatings on UMo fuel kernels journal December 2018
Thermodynamic modelling of thoria-urania and thoria-plutonia fuels: Description of the Th-U-Pu-O quaternary system journal December 2018
Influence of exogenous xenon atoms on the evolution kinetics of extended defects in polycrystalline UO2 using in situ TEM journal December 2018
Assessing UO2 sample quality with μ-Raman spectroscopy journal February 2019
A review of fuel performance modelling journal April 2019
Inhibiting laser oxidation of UO2 via Th substitution journal April 2019
First-principles calculation study on phonon thermal conductivity of thorium and plutonium dioxides: Intrinsic anharmonic phonon-phonon and extrinsic grain-boundary–phonon scattering effects journal June 2019
Calculation of threshold displacement energies in UO2 journal July 2019
Fabrication of UO2-Mo composite fuel with enhanced thermal conductivity from sol-gel feedstock journal July 2019
Inferring radiation-induced microstructural evolution in single-crystal niobium through changes in thermal transport journal September 2019
Effects of irradiation temperature on the response of CeO2, ThO2, and UO2 to highly ionizing radiation journal November 2019
Cluster dynamics simulation of uranium self-diffusion during irradiation in UO2 journal December 2019
A novel approach to determine the local burnup in irradiated fuels using Atom Probe Tomography (APT) journal January 2020
Effect of Xe bubbles on the thermal conductivity of UO2: Mechanisms and model establishment journal May 2020
Systematic analysis on the primary radiation damage in Th 1 − x U x O 2 fluorite systems journal August 2020
U3Si2 and UO2 composites densified by spark plasma sintering for accident-tolerant fuels journal June 2020
In-pile thermal conductivity of uranium dioxide at low burnup journal September 2020
Thermal conductivity variation in uranium dioxide with gadolinia additions journal November 2020
Cluster dynamics simulation of xenon diffusion during irradiation in UO2 journal November 2020
Fission gas diffusion and release for Cr 2 O 3 -doped UO 2 : From the atomic to the engineering scale journal March 2021
Correlative STEM-APT characterization of radiation-induced segregation and precipitation of in-service BWR 304 stainless steel journal June 2021
TEM Characterization of Dislocation Loops in Proton Irradiated Single Crystal ThO2 journal April 2021
The low-temperature heat capacity of the (Th,Pu)O2 solid solution journal November 2015
Theoretical investigation of structural and thermo-mechanical properties of thoria journal March 2016
Charge distribution and local structure and speciation in the UO2+x and PuO2+x binary oxides for x⩽0.25 journal February 2005
Defect disorder in UO2 journal August 2013
Positron annihilation spectroscopy of defects in nuclear and irradiated materials- a review journal April 2021
Characterization of Kapitza resistances of natural grain boundaries in cerium oxide journal March 2019
Indirect characterization of point defects in proton irradiated ceria journal March 2021
Thermal transport in thorium dioxide journal June 2018
Improved focusing capability for inelastic X-ray spectrometer at 3-ID of the APS: A combination of toroidal and Kirkpatrick-Baez (KB) mirrors
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Thermal evolution of the vacancy defects distribution in 1MeV helium implanted sintered UO2
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In situ TEM study of temperature-induced fission product precipitation in UO2
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journal June 2008
XAS characterisation of xenon bubbles in uranium dioxide journal June 2008
Basic properties of the F-type centers in halides, oxides and perovskites
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journal October 2010
Clarification of high density electronic excitation effects on the microstructural evolution in UO2
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  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 268, Issue 19 https://doi.org/10.1016/j.nimb.2010.06.015
journal October 2010
An in situ TEM study of the evolution of Xe bubble populations in UO2 journal February 2012
Nucleation and growth of intragranular defect and insoluble atom clusters in nuclear oxide fuels journal April 2012
A possible new mechanism for defect formation in irradiated UO2 journal November 2013
Defect accumulation in ThO2 irradiated with swift heavy ions journal May 2014
In-situ TEM observation of nano-void formation in UO2 under irradiation journal May 2014
2.6MeV proton irradiation effects on the surface integrity of depleted UO2 journal January 2014
Helium behaviour in UO2 through low fluence ion implantation studies journal May 2014
Measurement of thermal conductivity in proton irradiated silicon
  • Khafizov, Marat; Yablinsky, Clarissa; Allen, Todd R.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 325 https://doi.org/10.1016/j.nimb.2014.02.003
journal April 2014
Microstructure evolution in Xe-irradiated UO2 at room temperature journal July 2014
In situ reactor radiation-induced attenuation in sapphire optical fibers heated up to 1000 °C journal January 2015
Investigation of material property influenced stoichiometric deviations as evidenced during UV laser-assisted atom probe tomography in fluorite oxides
  • Valderrama, Billy; Henderson, Hunter B.; Yablinsky, Clarissa A.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 359 https://doi.org/10.1016/j.nimb.2015.07.048
journal September 2015
Charged defects during alpha-irradiation of actinide oxides as revealed by Raman and luminescence spectroscopy journal May 2016
Evolution of extended defects in polycrystalline UO2 under heavy ion irradiation: combined TEM, XRD and Raman study journal May 2016
In situ characterization of irradiation-induced microstructural evolution in urania single crystals at 773 K journal November 2018
Real-time thermomechanical property monitoring during ion beam irradiation using in situ transient grating spectroscopy
  • Dennett, Cody A.; Buller, Daniel L.; Hattar, Khalid
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 440 https://doi.org/10.1016/j.nimb.2018.10.025
journal February 2019
Changes in voids induced by ion irradiations in UO2: In situ TEM studies journal January 2020
Radiation effects in alpha-doped UO2 journal April 2020
Characterization by APT and TEM of Xe nano-bubbles in CeO2
  • Perrin-Pellegrino, Carine; Dumont, Myriam; Keita, Mohamed Fadel
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 469 https://doi.org/10.1016/j.nimb.2020.02.032
journal April 2020
Impact of nuclear reactor radiation on the performance of AlN/sapphire surface acoustic wave devices journal October 2020
Vibrational thermodynamics of materials journal May 2010
A comparison of empirical potential models for the simulation of dislocations in uranium dioxide journal April 2014
Including high burnup structure effect in the UO2 fuel thermal conductivity model journal January 2021
Laser-assisted three-dimensional atom probe analysis of dopant distribution in Gd-doped CeO2 journal August 2010
Spatially correlated electron microscopy and atom probe tomography: Current possibilities and future perspectives journal April 2018
High temperature thermal physical performance of BeO/UO2 composites prepared by spark plasma sintering (SPS) journal January 2018
Nano-crystallization induced by high-energy heavy ion irradiation in UO2 journal October 2018
Theoretical investigation of structural and thermo-mechanical properties of thoria up to 3300 K temperature journal October 2014
Point defects and non-stoichiometry in thoria journal December 2014
Positrons in surface physics journal December 2016
Determining indices of refraction for ThO2 thin films sputtered under different bias voltages from 1.2 to 6.5 eV by spectroscopic ellipsometry journal November 2006
Characterization of single crystal uranium-oxide thin films grown via reactive-gas magnetron sputtering on yttria-stabilized zirconia and sapphire journal June 2012
Quantitative atom probe analyses of rare-earth-doped ceria by femtosecond pulsed laser journal May 2011
On the interaction of an ultra-fast laser with a nanometric tip by laser assisted atom probe tomography: A review journal September 2013
Applications of a versatile modelling approach to 3D atom probe simulations journal December 2015
Influence of field conditions on quantitative analysis of single crystal thorium dioxide by atom probe tomography journal January 2021
Analysis of Natural Rutile (TiO 2 ) by Laser-assisted Atom Probe Tomography journal February 2019
Atom Probe Tomography for Burnup and Fission Product Analysis for Nuclear Fuels journal July 2020
Evolution of the Uranium Chemical State in Mixed-Valence Oxides journal May 2017
Nanoparticle Precipitation in Irradiated and Annealed Ceria Doped with Metals for Emulation of Spent Fuels journal September 2017
An Atomic-Scale Understanding of UO 2 Surface Evolution during Anoxic Dissolution journal August 2020
Hydrothermal Growth and Thermal Property Characterization of ThO 2 Single Crystals journal May 2010
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Local Structure and Charge Distribution in the UO 2 −U 4 O 9 System journal November 2004
EXAFS: a new approach to the structure of uranium oxides journal April 1985
A THERMODYNAMIC STUDY OF THE THORIUM—OXYGEN SYSTEM AT HIGH TEMPERATURES 1 journal April 1963
Oxygen Vacancy Formation and Migration in Ce x Th 1– x O 2 Solid Solution journal May 2011
Study of Defect Sites in Ce 1– x M x O 2−δ ( x = 0.2) Solid Solutions Using Raman Spectroscopy journal July 2011
Role of Photoexcitation and Field Ionization in the Measurement of Accurate Oxide Stoichiometry by Laser-Assisted Atom Probe Tomography journal March 2013
Anisotropic thermal conductivity in uranium dioxide journal August 2014
Redox response of actinide materials to highly ionizing radiation journal January 2015
Edge dislocation slows down oxide ion diffusion in doped CeO2 by segregation of charged defects journal February 2015
Precise control of thermal conductivity at the nanoscale through individual phonon-scattering barriers journal May 2010
Giant anharmonic phonon scattering in PbTe journal June 2011
Piezomagnetism and magnetoelastic memory in uranium dioxide journal July 2017
Interpreting nanovoids in atom probe tomography data for accurate local compositional measurements journal February 2020
Distribution of metallic fission-product particles in the cladding liner of spent nuclear fuel journal January 2020
Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering journal September 2017
Thermally-Conductive and Mechanically-Robust Graphene Nanoplatelet Reinforced UO2 Composite Nuclear Fuels journal February 2018
Nonlinear propagating modes beyond the phonons in fluorite-structured crystals journal November 2020
Piezomagnetic switching and complex phase equilibria in uranium dioxide journal February 2021
Non-Contact Measurement of Thermal Diffusivity in Ion-Implanted Nuclear Materials journal November 2015
Atomic structures and oxygen dynamics of CeO2 grain boundaries journal February 2016
Structure and segregation of dopant–defect complexes at grain boundaries in nanocrystalline doped ceria journal January 2015
A detailed Raman and X-ray study of UO 2+x oxides and related structure transitions journal January 2016
Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores journal January 2017
Defect accumulation in swift heavy ion-irradiated CeO 2 and ThO 2 journal January 2017
Study of electronic structure in the L-edge spectroscopy of actinide materials: UO 2 as an example journal January 2019
A review of defect structure and chemistry in ceria and its solid solutions journal January 2020
Nuclear fuel in generation II and III reactors: research issues related to high burn-up journal January 2011
Entropies of defect formation in ceria from first principles journal January 2013
Inelastic neutron scattering investigation of the lattice dynamics of ThO2 and CeO2 journal January 1987
Optical absorption spectroscopy of thorium dioxide. Analysis of oxidising and reducing anneals and gamma and UV radiation on both flux-grown and arc-fused single crystals journal January 1992
Fast neutron radiation on single-crystal thorium dioxide. An optical absorption spectroscopy study of the Fo Colour centre journal January 1992
Positron annihilation spectroscopy study of lattice defects in non-irradiated doped and un-doped fuels journal January 2017
The chemistry of the light rare‐earth elements as determined by electron energy loss spectroscopy journal June 1996
Thermal conductivity of isotopically enriched Si journal October 1997
Nanoscale thermal transport journal January 2003
Hybrid functionals based on a screened Coulomb potential journal May 2003
Raman spectra of oxides with the fluorite structure journal August 1973
The Heat Capacity of Thorium Dioxide from 10 to 305°K. The Heat Capacity Anomalies in Uranium Dioxide and Neptunium Dioxide journal October 1953
The Heat Capacities of Uranium, Uranium Trioxide, and Uranium Dioxide from 15°K to 300°K journal April 1952
Stationary Entropy Principle and Renormalization in Normal and Superfluid Systems. I. Algebraic Formulation journal January 1964
Single‐Crystal Growth of Cerium Dioxide from Lithium Ditungstate Solvent journal September 1966
Thermal Conductivity of Pure and Impure Silicon, Silicon Carbide, and Diamond journal December 1964
Single‐Crystal Growth of Thorium Dioxide from Lithium Ditungstate Solvent journal July 1965
Effects of Irradiation on the Thermal Conductivity of Synthetic Sapphire journal December 1960
The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set journal June 2005
Phonon scattering cross section of polydispersed spherical nanoparticles journal April 2006
Why does the B3LYP hybrid functional fail for metals? journal July 2007
Molecular dynamics simulation of premelting and melting phase transitions in stoichiometric uranium dioxide journal September 2007
Intrinsic lattice thermal conductivity of semiconductors from first principles journal December 2007
Optical properties and electronic structure of UO 2 journal March 1978
Time resolved imaging of carrier and thermal transport in silicon journal January 2010
Pulsed‐laser atom‐probe field‐ion microscopy journal February 1980
Measurement of the Kapitza resistance across a bicrystal interface journal April 2011
Raman and x‐ray studies of Ce 1− x RE x O 2− y , where RE=La, Pr, Nd, Eu, Gd, and Tb journal August 1994
Field evaporation mechanism of bulk oxides under ultra fast laser illumination journal August 2011
Measurement of thermal transport using time-resolved thermal wave microscopy journal October 2011
Thermal conductivity of uranium dioxide up to 2900 K from simultaneous measurement of the heat capacity and thermal diffusivity journal January 1999
Heat capacity of 242 PuO 2 from 12 to 350°K and of 244 PuO 2 from 4 to 25°K. Entropy, enthalpy, and Gibbs energy of formation of PuO 2 at 298.15°K journal August 1976
The structural determination of fluorite‐type oxygen excess uranium oxides using EXAFS spectroscopy journal June 1986
Determination of in-depth damaged profile by Raman line scan in a pre-cut He 2+ irradiated UO 2 journal June 2012
A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity journal April 1997
Probing anisotropic heat transport using time-domain thermoreflectance with offset laser spots journal October 2012
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional journal March 1999
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
In situ Raman monitoring of He 2+ irradiation induced damage in a UO 2 ceramic journal July 2013
Nanoscale thermal transport. II. 2003–2012 journal March 2014
Kapitza resistance of Si/SiO 2 interface journal February 2014
A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source journal April 2014
The mystery of missing species in atom probe tomography of composite materials journal August 2015
Quantitative analysis of doped/undoped ZnO nanomaterials using laser assisted atom probe tomography: Influence of the analysis parameters journal December 2015
Local measurement of thermal conductivity and diffusivity journal December 2015
Upper limit to the thermal penetration depth during modulated heating of multilayer thin films with pulsed and continuous wave lasers: A numerical study journal May 2017
Band-to-band transitions and critical points in the near-infrared to vacuum ultraviolet dielectric functions of single crystal urania and thoria journal May 2019
Optical reflectivity of ion-irradiated cerium dioxide sinters journal November 2019
Perspective on ab initio phonon thermal transport journal August 2019
The grain-size effect on thermal conductivity of uranium dioxide journal September 2019
Simultaneous characterization of cross- and in-plane thermal transport in insulator patterned by directionally aligned nano-channels journal January 2020
Thermal transport across nanoscale damage profile in sapphire irradiated by swift heavy ions journal January 2020
Infrared-active phonon modes in single-crystal thorium dioxide and uranium dioxide journal March 2020
Measurement of thermal properties of bulk materials and thin films by modulated thermoreflectance (MTR) journal December 2020
The influence of lattice defects, recombination, and clustering on thermal transport in single crystal thorium dioxide journal November 2020
Thermal conductivity of ThO 2 : Effect of point defect disorder journal February 2021
Nanoscale oxygen defect gradients in UO 2+ x surfaces journal August 2019
Thermophysical properties of Th 1−x U x O 2 pellets prepared by spark plasma sintering technique journal February 2013
BISON: A Flexible Code for Advanced Simulation of the Performance of Multiple Nuclear Fuel Forms journal March 2021
Radiation damage in crystalline insulators, oxides and ceramic nuclear fuels journal January 1982
Alpha-irradiation damage in CeO 2 , UO 2 and PuO 2 journal January 1984
Positron lifetime studies on thorium oxide powders journal March 1982
Cluster dynamics simulation of point defect clusters in neutron irradiated pure iron journal March 2010
A new empirical potential for simulating the formation of defects and their mobility in uranium dioxide journal January 2003
Radiation damage in uranium dioxide journal December 1965
Raman scattering in uranium dioxide journal August 1966
Thermal Diffusivities and Thermal Conductivities of UO 2 -Gd 2 O 3 journal November 1991
Effects of Soluble Fission Products on Thermal Conductivities of Nuclear Fuel Pellets journal August 1994
Thermal Conductivity of UO 2 -BeO Pellet journal February 1996
Advanced Doped UO 2 Pellets in LWR Applications journal September 2006
MOX Fuel Performance Experiment Specified for Japanese PWR Utilisation in the HBWR journal September 2006
Thermal Conductivity Change in High Burnup MOX Fuel Pellet journal September 2009
Nuclear moments and hyperfine structure anomaly for gadolinium journal May 1969
Phonon spectroscopy by inelastic x-ray scattering journal January 2000
The Scattering of Low-Frequency Lattice Waves by Static Imperfections journal December 1955
Atomistic models to investigate thorium dioxide (ThO 2 ) journal May 2012
Thermodynamic properties and structural stability of thorium dioxide journal May 2012
Bulk, surface and point defect properties in UO 2 from a tight-binding variable-charge model journal February 2013
A charge-optimized many-body potential for the U–UO 2 –O 2 system journal November 2013
5 f  -Shell correlation effects in dioxides of light actinides studied by O 1 s x-ray absorption and emission spectroscopies and first-principles calculations journal July 2015
Color-center production and recovery in electron-irradiated magnesium aluminate spinel and ceria journal June 2016
Pipe and grain boundary diffusion of He in UO 2 journal August 2016
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method journal January 1997
Thermal properties of UO 2 with a non-local exchange-correlation pressure correction: a systematic first principles DFT + U study journal August 2013
The lattice stiffening transition in UO 2 single crystals journal November 2016
The fifty years it has taken to understand the dynamics of UO 2 in its ordered state journal June 2020
Assessment of empirical interatomic potential to predict thermal conductivity in ThO 2 and UO 2 journal May 2021
Calculating lattice thermal conductivity: a synopsis journal February 2018
Continuum-scale modeling of helium bubble bursting under plasma-exposed tungsten surfaces journal November 2018
Study on lattice defects in CeO 2 by means of positron annihilation measurements journal January 2016
Electron correlations in narrow energy bands journal November 1963
Defect segregation facilitates oxygen transport at fluorite UO 2 grain boundaries
  • Symington, A. R.; Molinari, M.; Brincat, N. A.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2152 https://doi.org/10.1098/rsta.2019.0026
journal July 2019
Scattering of Neutrons by Phonons in an Aluminum Single Crystal journal October 1955
Model for Lattice Thermal Conductivity at Low Temperatures journal February 1959
Ground-State Energy of a Many-Fermion System. II journal June 1960
Lattice Dynamics of Alkali Halide Crystals journal August 1960
Effect of Point Imperfections on Lattice Thermal Conductivity journal November 1960
Thermal Conductivity of Ca F 2 , Mn F 2 , Co F 2 , and Zn F 2 Crystals journal June 1961
Conservation Laws and Correlation Functions journal October 1961
Inhomogeneous Electron Gas journal November 1964
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Neutron-Diffraction Study of Antiferromagnetism in U O 2 journal November 1965
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules journal July 1967
Magnetic Excitations in Uranium Dioxide journal March 1968
Ultrasonic Attenuation and Elastic Constants for Uranium Dioxide journal June 1968
Diatomic Molecules According to the Wave Mechanics. II. Vibrational Levels journal July 1929
Analytical Models of Phonon–Point-Defect Scattering journal March 2020
Molecular Dynamics Simulation of Thermal Transport in UO 2 Containing Uranium, Oxygen, and Fission-product Defects journal October 2016
Phonon Optical Properties of Ca 1 − x Sr x F 2 journal February 1970
Group theoretical approach to computing phonons and their interactions journal July 2019
Anisotropy in cubic UO 2 caused by electron-lattice interactions journal July 2021
Neutron diffraction study of U O 2 : Antiferromagnetic state journal August 1976
ESR of Pb 3 + Centers in Th O 2 journal September 1970
Impurity modes due to interstitials in Ca F 2 journal October 1979
Phonon resonances associated with a vacancy in Ca F 2 journal October 1979
Isotope scattering of dispersive phonons in Ge journal January 1983
Covalent insulator CeO 2 : Optical reflectivity measurements journal July 1987
Electronic Defect Structure of Single-Crystal Th O 2 by Thermoluminescence journal October 1971
Band theory and Mott insulators: Hubbard U instead of Stoner I journal July 1991
Phonon scattering in lightly neutron-irradiated diamond journal January 1993
Raman study of CeO 2 : Second-order scattering, lattice dynamics, and particle-size effects journal July 1993
Defect-induced Raman spectra in doped CeO 2 journal November 1994
Interplay of disorder and anharmonicity in heat conduction: Molecular-dynamics study journal December 1994
Beyond the isotropic-model approximation in the theory of thermal conductivity journal April 1996
Magnetic excitations and dynamical Jahn-Teller distortions in UO 2 journal June 1999
Simulation of thermal conductivity and heat transport in solids journal February 1999
Positron confinement in ultrafine embedded particles: Quantum-dot-like state in an Fe-Cu alloy journal March 2000
Effective-action approach to strongly correlated fermion systems journal March 2001
Comparison of atomic-level simulation methods for computing thermal conductivity journal April 2002
Magnetic susceptibility and spin-lattice interactions in U 1 − x Pu x O 2 single crystals journal December 2002
Phonon dispersion in uranium measured using inelastic x-ray scattering journal February 2003
Structure-dependent electronic properties of nanocrystalline cerium oxide films journal July 2003
Phonon transport in nanowires coated with an amorphous material: An atomistic Green’s function approach journal December 2003
Magnetic structure and electric-field gradients of uranium dioxide: An ab initio study journal April 2004
Perturbative approach to J mixing in f -electron systems: Application to actinide dioxides journal February 2005
Simultaneous microscopic imaging of elastic and thermal anisotropy journal June 2005
Lattice thermal conductivity of silicon from empirical interatomic potentials journal July 2005
Density functional theory study of MnO by a hybrid functional approach journal July 2005
Spherical neutron spin polarimetry of anisotropic magnetic fluctuations in U O 2 journal November 2005
Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides journal January 2006
Direct observation of electric-quadrupolar order in U O 2 journal February 2006
Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides journal October 2006
Correlated metallic state of vanadium dioxide journal November 2006
Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base journal April 2007
Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations journal May 2007
Covalency in the actinide dioxides: Systematic study of the electronic properties using screened hybrid density functional theory journal July 2007
One-electron physics of the actinides journal October 2007
Defect energetics in ZnO: A hybrid Hartree-Fock density functional study journal June 2008
Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations journal February 2009
Intrinsic localized modes observed in the high-temperature vibrational spectrum of NaI journal April 2009
Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO journal June 2009
Ab initio theory of the lattice thermal conductivity in diamond journal September 2009
Size effects in molecular dynamics thermal conductivity predictions journal June 2010
First-principles theory of multipolar order in neptunium dioxide journal December 2010
Indication of single-crystal PuO 2 oxidation from O 1 s x-ray absorption spectra journal February 2011
Crystal field and magnetic structure of UO 2 journal February 2011
Elastic constants, phonon density of states, and thermal properties of UO 2 journal July 2011
U and Xe transport in UO 2 ± x : Density functional theory calculations journal August 2011
Heat transport in silicon from first-principles calculations journal August 2011
Multipolar, magnetic, and vibrational lattice dynamics in the low-temperature phase of uranium dioxide journal September 2011
Role of light and heavy embedded nanoparticles on the thermal conductivity of SiGe alloys journal September 2011
Segregation of xenon to dislocations and grain boundaries in uranium dioxide journal November 2011
Measurement of the phonon density of states of PuO 2 ( + 2 % Ga): A critical test of theory journal April 2012
Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO 2 phases is not correct journal August 2012
Electronic structure and stability of hyperstoichiometric UO 2 + x under pressure journal July 2013
Ab initio variational approach for evaluating lattice thermal conductivity journal July 2013
Phonon spectrum, thermodynamic properties, and pressure-temperature phase diagram of uranium dioxide journal September 2013
Possible Bose-condensate behavior in a quantum phase originating in a collective excitation in the chemically and optically doped Mott-Hubbard system UO 2 + x journal September 2013
Antiferromagnetism in UO 2 thin epitaxial films journal October 2013
Microscopic theory of the insulating electronic ground states of the actinide dioxides AnO 2 (An = U, Np, Pu, Am, and Cm) journal November 2013
Phonon density of states and anharmonicity of UO 2 journal March 2014
Total energy calculations using DFT+DMFT: Computing the pressure phase diagram of the rare earth nickelates journal June 2014
Phonon scattering by impurity platelet precipitates in diamond journal May 1974
Theoretical unification of hybrid-DFT and DFT   +   U methods for the treatment of localized orbitals journal July 2014
Coupled experimental and DFT + U investigation of positron lifetimes in UO 2 journal November 2014
Computing total energies in complex materials using charge self-consistent DFT + DMFT journal December 2014
Distributions of phonon lifetimes in Brillouin zones journal March 2015
Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory journal August 2015
Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids journal January 2016
Crystal dynamics and thermal properties of neptunium dioxide journal April 2016
Ab initio study of the effect of vacancies on the thermal conductivity of boron arsenide journal July 2016
Large effects of subtle electronic correlations on the energetics of vacancies in α -Fe journal September 2016
Metric for strong intrinsic fourth-order phonon anharmonicity journal May 2017
Ab initio phonon scattering by dislocations journal June 2017
First-principles Green-Kubo method for thermal conductivity calculations journal July 2017
Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids journal October 2017
Study of phonons in irradiated epitaxial thin films of UO 2 journal June 2018
Thermal conductivity of InN with point defects from first principles journal July 2018
Magnetization, specific heat, O 17 NMR, and Np 237 Mössbauer study of U 0.15 N p 0.85 O 2 journal July 2018
Unified first-principles theory of thermal properties of insulators journal August 2018
NMR evidence for f -electron excitations in the multipolar ground state of NpO 2 journal October 2018
Quadrupolar superexchange interactions, multipolar order, and magnetic phase transition in UO 2 journal March 2019
Effect of Correlation on the Ferromagnetism of Transition Metals journal March 1963
Origin of Low Thermal Conductivity in Nuclear Fuels journal June 2008
Quadrupolar Waves in Uranium Dioxide journal October 2010
Phonon Lifetime Investigation of Anharmonicity and Thermal Conductivity of UO 2 by Neutron Scattering and Theory journal April 2013
Chemical State of Complex Uranium Oxides journal December 2013
Calculation of Multipolar Exchange Interactions in Spin-Orbital Coupled Systems journal February 2014
First-Principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials journal April 2014
Free Energy from Stationary Implementation of the DFT + DMFT Functional journal December 2015
Slave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application to UO 2 journal March 2017
Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids journal April 2017
Exceptionally Strong Phonon Scattering by B Substitution in Cubic SiC journal August 2017
Observation of Magnon-Phonon Interaction at Short Wavelengths journal April 1966
Temperature Dependence of Elastic Constants and Thermal Expansion for U O 2 journal January 1967
Absence of Mott Transition in an Exact Solution of the Short-Range, One-Band Model in One Dimension journal June 1968
Slow-Positron Emission from Metal Surfaces journal October 1978
Ab Initio Force Constants of GaAs: A New Approach to Calculation of Phonons and Dielectric Properties journal February 1982
Increased Elemental Specificity of Positron Annihilation Spectra journal September 1996
First-Principles Determination of the Soft Mode in Cubic ZrO 2 journal May 1997
Strong Damping of Phononic Heat Current by Magnetic Excitations in SrCu 2 ( BO 3 ) 2 journal July 2001
Triple- q → Octupolar Ordering in N p O 2 journal October 2002
Computational Complexity and Fundamental Limitations to Fermionic Quantum Monte Carlo Simulations journal May 2005
Hidden Order and Low-Energy Excitations in NpO 2 journal November 2006
Lattice constant in nonstoichiometric uranium dioxide from first principles journal February 2018
Influence of vibrational entropy on the concentrations of oxygen interstitial clusters and uranium vacancies in nonstoichiometric U O 2 journal August 2018
Phonon scattering effects from point and extended defects on thermal conductivity studied via ion irradiation of crystals with self-impurities journal September 2018
Impact of anharmonicity on the vibrational entropy and specific heat of UO 2 journal June 2019
Parametrization of LSDA + U for noncollinear magnetic configurations: Multipolar magnetism in UO 2 journal August 2019
Phonon-Phonon Interactions in Strongly Bonded Solids: Selection Rules and Higher-Order Processes journal June 2020
Reformulation of DFT + U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery journal January 2015
Interaction of positron beams with surfaces, thin films, and interfaces journal July 1988
Thermal boundary resistance journal July 1989
The density functional formalism, its applications and prospects journal July 1989
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal January 1996
Nobel Lecture: Electronic structure of matter—wave functions and density functionals journal October 1999
Phonons and related crystal properties from density-functional perturbation theory journal July 2001
Electronic structure calculations with dynamical mean-field theory journal August 2006
Orbital-dependent density functionals: Theory and applications journal January 2008
Multipolar interactions in f -electron systems: The paradigm of actinide dioxides journal June 2009
Continuous-time Monte Carlo methods for quantum impurity models journal May 2011
Density functional theory: Its origins, rise to prominence, and future journal August 2015
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal September 1976
Re-analysis of single-crystal neutron-diffraction data on UO2 using third cumulants journal July 1980
Six-reflection meV-monochromator for synchrotron radiation journal May 2011
X-ray Monochromator with 2 × 108 Energy Resolution journal March 1996
Elastic Constants of Single Crystal Tho 2 at 25°C journal December 1964
Growth of UO2 Single Crystals Using the Floating-Zone Technique journal September 1965
Oxide Crystal Growth by Flux Evaporation journal October 1966
Localized Cooling in Flux Crystal Growth journal June 1967
Substructure and Perfection in UO 2 Single Crystals journal January 1970
Color Centers and Point Defects in Irradiated Thoria journal August 1970
Thermal Conductivity of Nearly Stoichiometric Single-Crystal and Polycrystalline UO 2 journal January 1971
Optical Absorbance and Fluorescence in Pure and Doped ThO2 journal March 1973
Radiation Damage Effects in Alumina journal February 1994
Thermal Transport in Off-Stoichiometric Uranium Dioxide by Atomic Level Simulation journal April 2009
Thermal Conductivity in Nanocrystalline Ceria Thin Films journal December 2013
Raman and X-ray Studies of Uranium-Lanthanum-Mixed Oxides Before and After Air Oxidation journal March 2015
Thermal and mechanical properties of CeO 2 journal September 2018
Impact of irradiation induced dislocation loops on thermal conductivity in ceramics journal June 2019
The valence-fluctuating ground state of plutonium journal July 2015
A new mechanism for void-cascade interaction from nondestructive depth-resolved atomic-scale measurements of ion irradiation–induced defects in Fe journal July 2020
Phonon Dispersions of fcc  -Plutonium-Gallium by Inelastic X-ray Scattering journal August 2003
Plutonium Dioxide: Preparation of Single Crystals journal September 1964
Some Scattering Problems in Conduction Theory journal April 1957
The Crystal Dynamics of Uranium Dioxide journal August 1965
Electrical and material properties of hydrothermally grown single crystal (111) UO2 journal April 2018
First principles calculation of thermo-mechanical properties of thoria using Quantum ESPRESSO journal June 2016
The Phase Transition in VO 2 journal February 1967
Scattering of Lattice Waves by Dislocations journal March 1968
Studies of the Dynamical Jahn-Teller Effect on Static Magnetic Susceptibility journal May 1970
Growth of Interstitial Type Dislocation Loops and Vacancy Mobility in Electron Irradiated Metals journal June 1975
Electron Correlation and Ferromagnetism of Transition Metals journal September 1963
The Phase Stability of Cerium Species in Aqueous Systems journal January 2002
The Phase Stability of Cerium Species in Aqueous Systems journal January 2006
Factors Influencing the Photoluminescence Behavior of Thoria journal March 1976
The Chalkboard: Solid State Ionics journal December 2007
Thermodynamic modelling of thoria-urania and thoria-plutonia fuels text January 2017
Electron Microscope Observation of the Fission-Gas Bubble Distribution in UO 2 journal April 1966
In situ monitoring the optical properties of dielectric materials during ion irradiation journal January 2016
Raman Microprobe Spectroscopy of Uranium Dioxide Single Crystals and Ion Implanted Polycrystals journal December 1990
Raman Spectroscopic Investigation of Thorium Dioxide–Uranium Dioxide (ThO 2 –UO 2 ) Fuel Materials journal January 2014
Properties of the high burnup structure in nuclear light water reactor fuel journal January 2017
Solubility and hydrolysis of tetravalent actinides journal January 2001
Solubility of crystalline thorium dioxide journal January 2003
Thermal conductivity measurements via time-domain thermoreflectance for the characterization of radiation induced damage journal May 2015
Annealing-induced lattice recovery in room-temperature xenon irradiated CeO 2 : X-ray diffraction and electron energy loss spectroscopy experiments journal February 2015
Modeling defect cluster evolution in irradiated structural materials: Focus on comparing to high-resolution experimental characterization studies journal March 2015
Characterization of ion-induced radiation effects in nuclear materials using synchrotron x-ray techniques journal May 2015
Investigation of thermal transport in composites and ion beam irradiated materials for nuclear energy applications journal December 2016
Effect of Xe bubble size and pressure on the thermal conductivity of UO2—A molecular dynamics study journal April 2019
Thermal-conductivity measurement by time-domain thermoreflectance journal October 2018
Transient grating spectroscopy: An ultrarapid, nondestructive materials evaluation technique journal May 2019
Hydrothermal Synthesis and Characterization of ThO 2 , U x Th 1-x O 2 , and UO x journal January 2013
The Debye Temperature for Hydrothermally Grown ThO 2 Single Crystals journal January 2013
A TEM Study of Bubbles Growth with Temperature in Xenon and Krypton Implanted Uranium Dioxide journal April 2012
Modelling Fission Gas Bubble Distribution in UO2 journal April 2012

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