Defect accumulation in swift heavy ion-irradiated CeO2 and ThO2

doi:10.1039/c7ta02640d

Title: Defect accumulation in swift heavy ion-irradiated CeO ₂ and ThO ₂

Abstract

Here, neutron total scattering was used to investigate defect accumulation mechanisms in CeO ₂ and ThO ₂ irradiated with 2.2 GeV Au ions. Pair distribution function (PDF) analysis was applied to characterize the local structural evolution and irradiation-induced defects as a function of irradiation fluence. CeO ₂ exhibits a greater amount of disorder than ThO ₂ under the same irradiation conditions. The local structures of the two materials evolve differently as a function of ion fluence, even if similar defects are produced. The PDF analysis indicates that oxygen dimer and/or peroxide defects with distances of ~1.45 Å are formed in CeO ₂, while irradiation-induced defects in ThO ₂ result in a change in the mean O–Th–O bond angle and a distortion of local ThO ₈ polyhedra. Understanding how bound oxygen defects, such as peroxide, affect bulk oxygen transport in CeO ₂ will aid in better predicting and improving properties of fluorite structure materials for fast ion conductor applications.

Authors:

^[1];

^[1]; Tracy, Cameron L. ^[2];

^[3]; Ewing, Rodney C. ^[2]; Trautmann, Christina ^[4]; Lang, Maik ^[1]

Univ. of Tennessee, Knoxville, TN (United States)
Stanford Univ., Stanford, CA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
GSI Helmholtzzentrum fur Schwerionenforschung, Darmstadt (Germany); Technische Univ. Darmstadt, Darmstadt (Germany)

Publication Date:: 2017-05-30

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

OSTI Identifier:: 1410951

DOE Contract Number:: AC05-00OR22725

Resource Type:: Journal Article

Journal Name:: Journal of Materials Chemistry. A

Additional Journal Information:: Journal Volume: 5; Journal Issue: 24; Journal ID: ISSN 2050-7488

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Palomares, Raul I., Shamblin, Jacob, Tracy, Cameron L., Neuefeind, Joerg, Ewing, Rodney C., Trautmann, Christina, and Lang, Maik. Defect accumulation in swift heavy ion-irradiated CeO2 and ThO2.  United States: N. p., 2017. 
        Web.  doi:10.1039/c7ta02640d.

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                    Palomares, Raul I., Shamblin, Jacob, Tracy, Cameron L., Neuefeind, Joerg, Ewing, Rodney C., Trautmann, Christina, & Lang, Maik. Defect accumulation in swift heavy ion-irradiated CeO2 and ThO2.  United States.  doi:10.1039/c7ta02640d.

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                    Palomares, Raul I., Shamblin, Jacob, Tracy, Cameron L., Neuefeind, Joerg, Ewing, Rodney C., Trautmann, Christina, and Lang, Maik. Tue .  
        "Defect accumulation in swift heavy ion-irradiated CeO2 and ThO2".  United States.  doi:10.1039/c7ta02640d.

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@article{osti_1410951,

  title        = {Defect accumulation in swift heavy ion-irradiated CeO2 and ThO2},

  author       = {Palomares, Raul I. and Shamblin, Jacob and Tracy, Cameron L. and Neuefeind, Joerg and Ewing, Rodney C. and Trautmann, Christina and Lang, Maik},

  abstractNote = {Here, neutron total scattering was used to investigate defect accumulation mechanisms in CeO2 and ThO2 irradiated with 2.2 GeV Au ions. Pair distribution function (PDF) analysis was applied to characterize the local structural evolution and irradiation-induced defects as a function of irradiation fluence. CeO2 exhibits a greater amount of disorder than ThO2 under the same irradiation conditions. The local structures of the two materials evolve differently as a function of ion fluence, even if similar defects are produced. The PDF analysis indicates that oxygen dimer and/or peroxide defects with distances of ~1.45 Å are formed in CeO2, while irradiation-induced defects in ThO2 result in a change in the mean O–Th–O bond angle and a distortion of local ThO8 polyhedra. Understanding how bound oxygen defects, such as peroxide, affect bulk oxygen transport in CeO2 will aid in better predicting and improving properties of fluorite structure materials for fast ion conductor applications.},

  doi          = {10.1039/c7ta02640d},

  journal      = {Journal of Materials Chemistry. A},

  issn         = {2050-7488},

  number       = 24,

  volume       = 5,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: 10.1039/c7ta02640d

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Title: Defect accumulation in swift heavy ion-irradiated CeO 2 and ThO 2

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Radiation tolerance of fluorite-structured oxides subjected to swift heavy ion irradiation journal, May 2009

Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study journal, February 2015

Phase transformations in Ln 2 O 3 materials irradiated with swift heavy ions journal, November 2015

Molecular dynamics simulation of reduced CeO2 journal, October 2012

Designing fast oxide-ion conductors based on La2Mo2O9 journal, April 2000

Low cost, proliferation resistant, uranium–thorium dioxide fuels for light water reactors journal, January 2001

Defect formation and accumulation in CeO2 irradiated with swift heavy ions journal, November 2013

SRIM – The stopping and range of ions in matter (2010) journal, June 2010

Orbital Correlations in the Pseudocubic O and Rhombohedral R Phases of LaMnO 3 journal, May 2005

F Centers in Thorium Oxide journal, June 1967

Density Functional Theory Calculations of UO 2 Oxidation: Evolution of UO 2+ x , U 4 O 9– y , U 3 O 7 , and U 3 O 8 journal, February 2013

Fast ion conductivity in strained defect-fluorite structure created by ion tracks in Gd2Ti2O7 journal, November 2015

Oxide-Ion Electrolytes journal, August 2003

Accommodation of excess oxygen in fluorite dioxides journal, December 2013

Enhancing grain boundary ionic conductivity in mixed ionic–electronic conductors journal, April 2015

Comparison of point-defect clustering in irradiated CeO2 and UO2: A unified view from molecular dynamics simulations and experiments journal, November 2011

Thoria and inert matrix fuels for a sustainable nuclear power journal, November 2008

First-principles study on cerium ion behavior in irradiated cerium dioxide journal, September 2009

Density functional theory calculations of defective UO2 at U3O7 stoichiometry journal, December 2015

Study of structural change in CeO2 irradiated with high-energy ions by means of X-ray diffraction measurement journal, June 2008

Study on effects of swift heavy ion irradiation in cerium dioxide using synchrotron radiation X-ray absorption spectroscopy journal, June 2008

Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation journal, July 2015

Forging Fast Ion Conducting Nanochannels with Swift Heavy Ions: The Correlated Role of Local Electronic and Atomic Structure journal, December 2016

The crystal structure of barium peroxide journal, December 1954

EXPGUI , a graphical user interface for GSAS journal, April 2001

Pure hydrogen production on a new gold–thoria catalyst for fuel cell applications journal, March 2006

Strain-Induced Phase and Oxygen-Vacancy Stability in Ionic Interfaces from First-Principles Calculations journal, December 2014

Characterization of swift heavy ion irradiation damage in ceria journal, March 2015

The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS journal, September 2012

In situ pair distribution function study on lanthanum doped ceria journal, January 2013

Optimization of ionic conductivity in doped ceria journal, February 2006

Redox response of actinide materials to highly ionizing radiation journal, January 2015

Color Centers and Point Defects in Irradiated Thoria journal, August 1970

Electronic structure and stability of hyperstoichiometric UO 2 + x under pressure journal, July 2013

Swift heavy ion-induced phase transformation in Gd2O3 journal, May 2014

Understanding Chemical Expansion in Non-Stoichiometric Oxides: Ceria and Zirconia Case Studies journal, February 2012

Molecular dynamics calculations on ceria-based solid electrolytes with different radius dopants journal, June 2000

Atomic structure of ion tracks in Ceria journal, May 2014

Electronic excitation effects in CeO2 under irradiations with high-energy ions of typical fission products journal, September 2006

Study on the behavior of oxygen atoms in swift heavy ion irradiated CeO2 by means of synchrotron radiation X-ray photoelectron spectroscopy journal, March 2009

Computer simulation of defect clusters in UO2 and their dependence on composition journal, January 2015

Oxygen gas sensors based on CeO2 thick and thin films journal, June 1991

Analysis of oxygen shell splitting in hydrothermally grown single crystal ThO 2 (200) journal, October 2015

Radiation damage effects in cubic-stabilized zirconia irradiated with 72 MeV I+ ions journal, May 1998

Mixed ionic-electronic conduction in a number of fluorite and pyrochlore compounds journal, May 1992

Clarification of the properties and accumulation effects of ion tracks in CeO2 journal, June 2008

Stability and migration of charged oxygen interstitials in ThO2 and CeO2 journal, December 2013

Nanoscale Manipulation of Pyrochlore: New Nanocomposite Ionic Conductors journal, September 2001

Re-Evaluating CeO 2 Expansion Upon Reduction: Noncounterpoised Forces, Not Ionic Radius Effects, Are the Cause journal, March 2017

Title: Defect accumulation in swift heavy ion-irradiated CeO ₂ and ThO ₂

Defect accumulation in ThO2 irradiated with swift heavy ions
journal, May 2014

Average structure and local configuration of excess oxygen in UO2+x
journal, March 2014

Oxygen Vacancy Formation and Migration in Ce _x Th _{1– x} O ₂ Solid Solution
journal, May 2011

Peroxide defect formation in zirconate perovskites
journal, January 2014

Modelling the effects of electronic excitations in ionic-covalent materials
journal, April 2012

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Cooperativity among defect sites in $A O_{2 + x}$ and $A_{4} O_{9}$ $(A = U, Np, Pu)$ : Density functional calculations
journal, January 2009

The utilization of ceria in industrial catalysis
journal, April 1999

Role of di-interstitial clusters in oxygen transport in ${UO}_{2 + x}$ from first principles
journal, August 2009

Perspectives of the thorium fuel cycle
journal, March 1998

Point defects and non-stoichiometry in thoria
journal, December 2014

Fine Structure in Swift Heavy Ion Tracks in Amorphous ${SiO}_{2}$
journal, October 2008

GSAS-II : the genesis of a modern open-source all purpose crystallography software package
journal, March 2013

A family of oxide ion conductors based on the ferroelectric perovskite Na0.5Bi0.5TiO3
journal, November 2013

Radiation tolerance of fluorite-structured oxides subjected to swift heavy ion irradiation
journal, May 2009

Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study
journal, February 2015

Phase transformations in ${Ln}_{2} O_{3}$ materials irradiated with swift heavy ions
journal, November 2015

Molecular dynamics simulation of reduced CeO2
journal, October 2012

Designing fast oxide-ion conductors based on La2Mo2O9
journal, April 2000

Low cost, proliferation resistant, uranium–thorium dioxide fuels for light water reactors
journal, January 2001

Defect formation and accumulation in CeO2 irradiated with swift heavy ions
journal, November 2013

SRIM – The stopping and range of ions in matter (2010)
journal, June 2010

Orbital Correlations in the Pseudocubic $O$ and Rhombohedral $R$ Phases of ${LaMnO}_{3}$
journal, May 2005

$F$ Centers in Thorium Oxide
journal, June 1967

Density Functional Theory Calculations of UO ₂ Oxidation: Evolution of UO _{2+ x} , U ₄ O _{9– y} , U ₃ O ₇ , and U ₃ O ₈
journal, February 2013

Fast ion conductivity in strained defect-fluorite structure created by ion tracks in Gd2Ti2O7
journal, November 2015

Oxide-Ion Electrolytes
journal, August 2003

Accommodation of excess oxygen in fluorite dioxides
journal, December 2013

Enhancing grain boundary ionic conductivity in mixed ionic–electronic conductors
journal, April 2015

Comparison of point-defect clustering in irradiated CeO2 and UO2: A unified view from molecular dynamics simulations and experiments
journal, November 2011

Thoria and inert matrix fuels for a sustainable nuclear power
journal, November 2008

First-principles study on cerium ion behavior in irradiated cerium dioxide
journal, September 2009

Density functional theory calculations of defective UO2 at U3O7 stoichiometry
journal, December 2015

Study of structural change in CeO2 irradiated with high-energy ions by means of X-ray diffraction measurement
journal, June 2008

Study on effects of swift heavy ion irradiation in cerium dioxide using synchrotron radiation X-ray absorption spectroscopy
journal, June 2008

Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation
journal, July 2015

Forging Fast Ion Conducting Nanochannels with Swift Heavy Ions: The Correlated Role of Local Electronic and Atomic Structure
journal, December 2016

The crystal structure of barium peroxide
journal, December 1954

EXPGUI , a graphical user interface for GSAS
journal, April 2001

Pure hydrogen production on a new gold–thoria catalyst for fuel cell applications
journal, March 2006

Strain-Induced Phase and Oxygen-Vacancy Stability in Ionic Interfaces from First-Principles Calculations
journal, December 2014

Characterization of swift heavy ion irradiation damage in ceria
journal, March 2015

The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS
journal, September 2012

In situ pair distribution function study on lanthanum doped ceria
journal, January 2013

Optimization of ionic conductivity in doped ceria
journal, February 2006

Redox response of actinide materials to highly ionizing radiation
journal, January 2015

Color Centers and Point Defects in Irradiated Thoria
journal, August 1970

Electronic structure and stability of hyperstoichiometric UO $_{2 + x}$ under pressure
journal, July 2013

Swift heavy ion-induced phase transformation in Gd2O3
journal, May 2014

Understanding Chemical Expansion in Non-Stoichiometric Oxides: Ceria and Zirconia Case Studies
journal, February 2012

Molecular dynamics calculations on ceria-based solid electrolytes with different radius dopants
journal, June 2000

Atomic structure of ion tracks in Ceria
journal, May 2014

Electronic excitation effects in CeO2 under irradiations with high-energy ions of typical fission products
journal, September 2006

Study on the behavior of oxygen atoms in swift heavy ion irradiated CeO2 by means of synchrotron radiation X-ray photoelectron spectroscopy
journal, March 2009

Computer simulation of defect clusters in UO2 and their dependence on composition
journal, January 2015

Oxygen gas sensors based on CeO2 thick and thin films
journal, June 1991

Analysis of oxygen shell splitting in hydrothermally grown single crystal ThO ₂ (200)
journal, October 2015

Radiation damage effects in cubic-stabilized zirconia irradiated with 72 MeV I+ ions
journal, May 1998

Mixed ionic-electronic conduction in a number of fluorite and pyrochlore compounds
journal, May 1992

Clarification of the properties and accumulation effects of ion tracks in CeO2
journal, June 2008

Stability and migration of charged oxygen interstitials in ThO2 and CeO2
journal, December 2013

Nanoscale Manipulation of Pyrochlore: New Nanocomposite Ionic Conductors
journal, September 2001

Re-Evaluating CeO ₂ Expansion Upon Reduction: Noncounterpoised Forces, Not Ionic Radius Effects, Are the Cause
journal, March 2017