Oxygen diffusion in Gd-doped mixed oxides

Galvin, C. O. T.; Cooper, M. W. D.; Rushton, M. J. D.; Grimes, R. W.

doi:10.1016/j.jnucmat.2017.10.036

Title: Oxygen diffusion in Gd-doped mixed oxides

Abstract

Molecular dynamics simulations have been performed to investigate oxygen transport in (U_xPu_x-1)_0.95Gd_0.05O_1.975, (U_xTh_x-1)_0.95Gd_0.05O_1.975 and (Pu_xTh_x-1)_0.95Gd_0.05O_1.975 between 1000 and 3200 K. Oxygen diffusivity and corresponding activation energies are examined and compared to values for the undoped (U_xPu_x-1)O₂, (U_xTh_x-1)O₂ and (Pu_xTh_x-1)O₂ systems where compositions between end members display enhanced diffusivity. Below the superionic transition oxygen diffusivity for the Gd doped systems is orders of magnitude greater compared to their undoped counterparts. But, enhanced diffusivity for doped mixed actinide cation compositions is not observed compared to doped end members. Furthermore, changes in activation energy suggest changes in diffusion regime, which correspond to the creation of thermally activated oxygen defects.

Authors:

^[1];

^[2];

^[1]; Grimes, R. W. ^[1]

Imperial College, London (United Kingdom). Dept. of Materials
Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Center for Integrated Nanotechnologies (CINT)

Publication Date:: Mon Oct 23 00:00:00 EDT 2017

Research Org.:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE Office of Nuclear Energy (NE); USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1406232

Alternate Identifier(s):: OSTI ID: 1549474

Report Number(s):: LA-UR-17-27559
Journal ID: ISSN 0022-3115; TRN: US1703131

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Nuclear Materials

Additional Journal Information:: Journal Volume: 498; Journal ID: ISSN 0022-3115

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Galvin, C. O. T., Cooper, M. W. D., Rushton, M. J. D., and Grimes, R. W. Oxygen diffusion in Gd-doped mixed oxides.  United States: N. p., 2017. 
Web.  doi:10.1016/j.jnucmat.2017.10.036.

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                    Galvin, C. O. T., Cooper, M. W. D., Rushton, M. J. D., & Grimes, R. W. Oxygen diffusion in Gd-doped mixed oxides.  United States.  https://doi.org/10.1016/j.jnucmat.2017.10.036

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                    Galvin, C. O. T., Cooper, M. W. D., Rushton, M. J. D., and Grimes, R. W. Mon .  
"Oxygen diffusion in Gd-doped mixed oxides".  United States.  https://doi.org/10.1016/j.jnucmat.2017.10.036.  https://www.osti.gov/servlets/purl/1406232.

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@article{osti_1406232,

  title        = {Oxygen diffusion in Gd-doped mixed oxides},

  author       = {Galvin, C. O. T. and Cooper, M. W. D. and Rushton, M. J. D. and Grimes, R. W.},

  abstractNote = {Molecular dynamics simulations have been performed to investigate oxygen transport in (UxPux-1)0.95Gd0.05O1.975, (UxThx-1)0.95Gd0.05O1.975 and (PuxThx-1)0.95Gd0.05O1.975 between 1000 and 3200 K. Oxygen diffusivity and corresponding activation energies are examined and compared to values for the undoped (UxPux-1)O2, (UxThx-1)O2 and (PuxThx-1)O2 systems where compositions between end members display enhanced diffusivity. Below the superionic transition oxygen diffusivity for the Gd doped systems is orders of magnitude greater compared to their undoped counterparts. But, enhanced diffusivity for doped mixed actinide cation compositions is not observed compared to doped end members. Furthermore, changes in activation energy suggest changes in diffusion regime, which correspond to the creation of thermally activated oxygen defects.},

  doi          = {10.1016/j.jnucmat.2017.10.036},

  journal      = {Journal of Nuclear Materials},

  number       = ,

  volume       = 498,

  place        = {United States},

  year         = {Mon Oct 23 00:00:00 EDT 2017},

  month        = {Mon Oct 23 00:00:00 EDT 2017}

}

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Defect segregation facilitates oxygen transport at fluorite UO ₂ grain boundaries
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Title: Oxygen diffusion in Gd-doped mixed oxides

Abstract

Citation Formats

Ceramic matrices for plutonium disposition journal, November 2007

Thorium fuel has risks journal, December 2012

Critical evaluation of the thermal properties of Th02 and Th1−yUy02 and a survey of the literature data on Th1−yPuy02 journal, November 1997

Thermodynamic investigations of ThO2–UO2 solid solutions journal, September 2009

Calorimetric measurements on (U,Th)O2 solid solutions journal, February 2009

The high temperature heat capacity of the (Th,Pu)O2 system journal, January 2014

Thermophysical properties and oxygen transport in the (U ,Pu1−)O2 lattice journal, June 2015

High-precision molecular dynamics simulation of UO2–PuO2: Pair potentials comparison in UO2 journal, December 2011

High-precision molecular dynamics simulation of UO2–PuO2: Anion self-diffusion in UO2 journal, February 2013

Thermophysical properties and oxygen transport in (Thx,Pu1−x)O2 journal, October 2016

Thermal expansion and thermal conductivity of (Th,U)O2 mixed oxides: A molecular dynamics and experimental study journal, November 2015

Modelling the thermal conductivity of (U Th1−)O2 and (U Pu1−)O2 journal, November 2015

Oxygen diffusion in ThO 2 –CeO 2 and ThO 2 –UO 2 solid solutions from atomistic calculations journal, January 2016

Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides journal, October 2016

Molecular dynamical study of physical properties of (U0.75Pu0.25)O2−x journal, September 2014

Molecular dynamics study on thermal properties of ThO2 doped with U and Pu in high temperature range journal, April 2015

Evaluation of thermal conductivity of hypostoichiometric (U, Pu)O2−x solid solution by molecular dynamics simulation at temperatures up to 2000K journal, May 2006

The effect of plutonium content on the thermal conductivity of (U, Pu)O2 solid solutions journal, February 1971

The solid-liquid phase diagram for the UO2-PuO2 system journal, June 1967

Solid Solutions in the System Urania-Rare-Earth Oxides: I, UO2-GdO1.5, journal, May 1965

Thermodynamic properties of nonstoichiometric urania-gadolinia solid solutions in the temperature range 700–1100° C journal, October 1982

Heat capacity measurement of U1−yGdyO2 (0.00 ≦ y ≦ 0.142) from 310 to 1500 K journal, August 1987

Ionic conductivity in the CeO2–Gd2O3 system (0.05≤Gd/Ce≤0.4) prepared by oxalate coprecipitation journal, June 2002

Synthesis of UO2 and ThO2 doped with Gd2O3 journal, June 2015

Defect Structure and Electrical Conductivity of ThO2-Y2O3 Solid Solutions journal, September 1965

The high-temperature heat capacity of the (Th,U)O 2 and (U,Pu)O 2 solid solutions journal, February 2017

Thermodynamic Properties of Actinides and Actinide Compounds book, January 2007

Disordering and dynamic self-organization in stoichiometric UO2 at high temperatures journal, January 2017

Heat capacity anomaly in UO2 in the vicinity of 1300K: an improved description based on high resolution X-ray and neutron powder diffraction studies journal, May 2005

A many-body potential approach to modelling the thermomechanical properties of actinide oxides journal, February 2014

Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals journal, June 1984

Impact of uniaxial strain and doping on oxygen diffusion in CeO2 journal, August 2014

Modeling oxygen self-diffusion in UO2 under pressure journal, December 2015

Defect segregation facilitates oxygen transport at fluorite UO 2 grain boundaries journal, July 2019

Ceramic matrices for plutonium disposition
journal, November 2007

Thorium fuel has risks
journal, December 2012

Critical evaluation of the thermal properties of Th02 and Th1−yUy02 and a survey of the literature data on Th1−yPuy02
journal, November 1997

Thermodynamic investigations of ThO2–UO2 solid solutions
journal, September 2009

Calorimetric measurements on (U,Th)O2 solid solutions
journal, February 2009

The high temperature heat capacity of the (Th,Pu)O2 system
journal, January 2014

Thermophysical properties and oxygen transport in the (U ,Pu1−)O2 lattice
journal, June 2015

High-precision molecular dynamics simulation of UO2–PuO2: Pair potentials comparison in UO2
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Modelling the thermal conductivity of (U Th1−)O2 and (U Pu1−)O2
journal, November 2015

Oxygen diffusion in ThO ₂ –CeO ₂ and ThO ₂ –UO ₂ solid solutions from atomistic calculations
journal, January 2016

Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides
journal, October 2016

Molecular dynamical study of physical properties of (U0.75Pu0.25)O2−x
journal, September 2014

Molecular dynamics study on thermal properties of ThO2 doped with U and Pu in high temperature range
journal, April 2015

Evaluation of thermal conductivity of hypostoichiometric (U, Pu)O2−x solid solution by molecular dynamics simulation at temperatures up to 2000K
journal, May 2006

The effect of plutonium content on the thermal conductivity of (U, Pu)O2 solid solutions
journal, February 1971

The solid-liquid phase diagram for the UO2-PuO2 system
journal, June 1967

Solid Solutions in the System Urania-Rare-Earth Oxides: I, UO2-GdO1.5,
journal, May 1965

Thermodynamic properties of nonstoichiometric urania-gadolinia solid solutions in the temperature range 700–1100° C
journal, October 1982

Heat capacity measurement of U1−yGdyO2 (0.00 ≦ y ≦ 0.142) from 310 to 1500 K
journal, August 1987

Ionic conductivity in the CeO2–Gd2O3 system (0.05≤Gd/Ce≤0.4) prepared by oxalate coprecipitation
journal, June 2002

Synthesis of UO2 and ThO2 doped with Gd2O3
journal, June 2015

Defect Structure and Electrical Conductivity of ThO2-Y2O3 Solid Solutions
journal, September 1965

The high-temperature heat capacity of the (Th,U)O 2 and (U,Pu)O 2 solid solutions
journal, February 2017

Thermodynamic Properties of Actinides and Actinide Compounds
book, January 2007

Disordering and dynamic self-organization in stoichiometric UO2 at high temperatures
journal, January 2017

Heat capacity anomaly in UO2 in the vicinity of 1300K: an improved description based on high resolution X-ray and neutron powder diffraction studies
journal, May 2005

A many-body potential approach to modelling the thermomechanical properties of actinide oxides
journal, February 2014

Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
journal, June 1984

Impact of uniaxial strain and doping on oxygen diffusion in CeO2
journal, August 2014

Modeling oxygen self-diffusion in UO2 under pressure
journal, December 2015

Defect segregation facilitates oxygen transport at fluorite UO ₂ grain boundaries
journal, July 2019