Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide

Goyal, Anuj; Phillpot, Simon R.; Subramanian, Gopinath; Andersson, David A.; Stanek, Chris R.; Uberuaga, Blas P.

doi:10.1103/PhysRevB.91.094103

Title: Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide

Abstract

We present a detailed mechanism of, and the effect of homogeneous strains on, the migration of uranium vacancies in UO₂. Vacancy migration pathways and barriers are identified using density functional theory and the effect of uniform strain fields are accounted for using the dipole tensor approach. We report complex migration pathways and noncubic symmetry associated with the uranium vacancy in UO₂ and show that these complexities need to be carefully accounted for to predict the correct diffusion behavior of uranium vacancies. We show that under homogeneous strain fields, only the dipole tensor of the saddle with respect to the minimum is required to correctly predict the change in the energy barrier between the strained and the unstrained case. Diffusivities are computed using kinetic Monte Carlo simulations for both neutral and fully charged state of uranium single and divacancies. We calculate the effect of strain on migration barriers in the temperature range 800–1800 K for both vacancy types. Homogeneous strains as small as 2% have a considerable effect on diffusivity of both single and divacancies of uranium, with the effect of strain being more pronounced for single vacancies than divacancies. In contrast, the response of a given defect to strain ismore »« less

Authors:

Goyal, Anuj ^[1]; Phillpot, Simon R. ^[1]; Subramanian, Gopinath ^[2]; Andersson, David A. ^[3]; Stanek, Chris R. ^[3]; Uberuaga, Blas P. ^[3]

Univ. of Florida, Gainesville, FL (United States)
Univ. of Southern Mississippi, Hattiesburg, MS (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: Tue Mar 03 00:00:00 EST 2015

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

Sponsoring Org.:: USDOE

OSTI Identifier:: 1234916

Alternate Identifier(s):: OSTI ID: 1181050

Report Number(s):: LA-UR-15-21366
Journal ID: ISSN 1098-0121; PRBMDO

Grant/Contract Number:: 10-2258; AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Volume: 91; Journal Issue: 9; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Goyal, Anuj, Phillpot, Simon R., Subramanian, Gopinath, Andersson, David A., Stanek, Chris R., and Uberuaga, Blas P. Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.91.094103.

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                    Goyal, Anuj, Phillpot, Simon R., Subramanian, Gopinath, Andersson, David A., Stanek, Chris R., & Uberuaga, Blas P. Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide.  United States.  https://doi.org/10.1103/PhysRevB.91.094103

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                    Goyal, Anuj, Phillpot, Simon R., Subramanian, Gopinath, Andersson, David A., Stanek, Chris R., and Uberuaga, Blas P. Tue .  
"Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide".  United States.  https://doi.org/10.1103/PhysRevB.91.094103.  https://www.osti.gov/servlets/purl/1234916.

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@article{osti_1234916,

  title        = {Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide},

  author       = {Goyal, Anuj and Phillpot, Simon R. and Subramanian, Gopinath and Andersson, David A. and Stanek, Chris R. and Uberuaga, Blas P.},

  abstractNote = {We present a detailed mechanism of, and the effect of homogeneous strains on, the migration of uranium vacancies in UO2. Vacancy migration pathways and barriers are identified using density functional theory and the effect of uniform strain fields are accounted for using the dipole tensor approach. We report complex migration pathways and noncubic symmetry associated with the uranium vacancy in UO2 and show that these complexities need to be carefully accounted for to predict the correct diffusion behavior of uranium vacancies. We show that under homogeneous strain fields, only the dipole tensor of the saddle with respect to the minimum is required to correctly predict the change in the energy barrier between the strained and the unstrained case. Diffusivities are computed using kinetic Monte Carlo simulations for both neutral and fully charged state of uranium single and divacancies. We calculate the effect of strain on migration barriers in the temperature range 800–1800 K for both vacancy types. Homogeneous strains as small as 2% have a considerable effect on diffusivity of both single and divacancies of uranium, with the effect of strain being more pronounced for single vacancies than divacancies. In contrast, the response of a given defect to strain is less sensitive to changes in the charge state of the defect. Further, strain leads to anisotropies in the mobility of the vacancy and the degree of anisotropy is very sensitive to the nature of the applied strain field for strain of equal magnitude. Our results indicate that the influence of strain on vacancy diffusivity will be significantly greater when single vacancies dominate the defect structure, such as sintering, while the effects will be much less substantial under irradiation conditions where divacancies dominate.},

  doi          = {10.1103/PhysRevB.91.094103},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 9,

  volume       = 91,

  place        = {United States},

  year         = {Tue Mar 03 00:00:00 EST 2015},

  month        = {Tue Mar 03 00:00:00 EST 2015}

}

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Nerikar, P. V.; Parfitt, D. C.; Casillas Trujillo, L. A.
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Gittus, J. H.; Howl, D. A.; Hughes, H.
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Smoluchowski, R.
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Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
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Chen, Ruyi; Cui, Qirui; Liao, Liyang
Nature Communications, Vol. 12, Issue 1
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High-resolution X-ray luminescence extension imaging
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Ou, Xiangyu; Qin, Xian; Huang, Bolong
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Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
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Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
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Fundamental aspects of nuclear reactor fuel elements
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Creep of Ceramics
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Lewis, M. H.; Dobedoe, R. S.
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Clouet, Emmanuel; Garruchet, Sébastien; Nguyen, Hoang
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Works referencing / citing this record:

The Conundrum of Relaxation Volumes in First-Principles Calculations of Charged Defects in UO2
journal, December 2019

Goyal, Anuj; Mathew, Kiran; Hennig, Richard G.
Applied Sciences, Vol. 9, Issue 24
DOI: 10.3390/app9245276

A generalized force-modified potential energy surface for mechanochemical simulations
journal, October 2015

Subramanian, Gopinath; Mathew, Nithin; Leiding, Jeff
The Journal of Chemical Physics, Vol. 143, Issue 13
DOI: 10.1063/1.4932103

A roadmap of strain in doped anatase TiO2
journal, August 2018

Kelaidis, N.; Kordatos, A.; Christopoulos, S. -R. G.
Scientific Reports, Vol. 8, Issue 1
DOI: 10.1038/s41598-018-30747-5

Parallel Replica Dynamics of Bead-Spring Elastomers at Low Strain Rates
journal, May 2018

Subramanian, Gopinath
Macromolecular Theory and Simulations, Vol. 27, Issue 5
DOI: 10.1002/mats.201800010

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Similar Records

Title: Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide

Abstract

Citation Formats

Deformation of UO2 at High Temperatures journal, February 1971

Segregation of ruthenium to edge dislocations in uranium dioxide journal, October 2013

Strain control and spontaneous phase ordering in vertical nanocomposite heteroepitaxial thin films journal, March 2008

Elastic strain at interfaces and its influence on ionic conductivity in nanoscaled solid electrolyte thin films—theoretical considerations and experimental studies journal, January 2009

Overview no. 84 journal, August 1989

Modeling and simulation of nuclear fuel materials journal, January 2010

Uranium dioxide properties for LWR fuel rods journal, September 1975

Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations journal, January 2009

Effects of tensile strain on Ag(111) epitaxial growth by kinetic Monte Carlo simulations journal, June 2011

Nuclear Fuels: Present and Future journal, February 2009

Dislocation interaction with C in α-Fe: A comparison between atomic simulations and elasticity theory journal, August 2008

The displacements and polarization caused by point defects in ionic crystals journal, April 1967

Anelasticity and stress-induced ordering of point defects in crystals journal, July 1963

Point defects in face-centred cubic lattice—I distortion around defects journal, March 1957

Strain effects on oxygen transport in tetragonal zirconium dioxide journal, January 2013

Effect of strain on the oxygen diffusion in yttria and gadolinia co-doped ceria journal, January 2013

Harper-Dorn and power law creep in uranium dioxide journal, April 1991

On the nature and origin of Harper-Dorn creep journal, October 1982

Atomic transport properties in UO2 and mixed oxides (U, Pu)O2 journal, January 1987

Irradiation induced creep of ceramic nuclear fuels journal, March 1977

Investigation of cation self-diffusion mechanisms in UO2±x using molecular dynamics journal, November 2013

The effect of diffusion anisotropy on dislocation bias and irradiation creep in cubic lattice materials journal, June 1994

Colossal Ionic Conductivity at Interfaces of Epitaxial ZrO2:Y2O3/SrTiO3 Heterostructures journal, August 2008

Molecular dynamics analysis of diffusion of uranium and oxygen ions in uranium dioxide journal, March 2010

Oxygen Ion Migration in Perovskite-Type Oxides journal, August 1995

Change of elastic constants due to interstitials journal, June 1975

Fundamental aspects of nuclear reactor fuel elements report, January 1976

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Effect of ionic polarizability on oxygen diffusion in δ-Bi2O3 from atomistic simulation journal, March 2010

Creep of ceramics: Part 2 An examination of flow mechanisms journal, January 1988

Frequency factors and isotope effects in solid state rate processes journal, January 1957

Nuclear fuels – Present and future journal, May 2009

Dipole tensors and changes in elastic constants produced by defects in ionic crystals journal, June 1985

A new interpretation of the mechanisms in Newtonian creep of uranium dioxides journal, February 1996

The long-range distortion caused by point defects journal, December 1983

The elastic dipole tensor for point defects in ionic crystals journal, March 1984

Temperature-accelerated dynamics for simulation of infrequent events journal, June 2000

Theoretical study of the effect of point defects on the elastic constants of copper journal, March 1988

Self-diffusion of uranium in UO2 journal, April 1966

The Theory of Sink Strengths journal, July 1981

Creep of ceramics: Part 1 Mechanical characteristics journal, January 1983

Strain and stress build-up in He-implanted UO2 single crystals: an X-ray diffraction study journal, July 2011

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

On the creep behavior of uranium dioxide journal, May 1982

First study of uranium self-diffusion in UO2 by SIMS journal, November 1998

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

The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method journal, February 1985

Strain response of thermal barrier coatings captured under extreme engine environments through synchrotron X-ray diffraction journal, July 2014

Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in α-iron journal, October 2011

Primary creep of UO2 and the effect of amorphous grain boundary phases journal, October 1982

High-temperature creep properties of uranium dioxide pellet journal, February 2010

Theory of dislocation-creep due to the frenkel defects or interstitialcies produced by bombardment with energetic particles journal, February 1972

The theory of defects in solids journal, September 1979

Method to account for arbitrary strains in kinetic Monte Carlo simulations journal, April 2013

Radiation-Induced Creep of UO2 journal, March 1973

Point defects in uranium dioxide: Ab initio pseudopotential approach in the generalized gradient approximation journal, December 2005

The kinetics of migration of point defects to dislocations journal, January 1970

Mechanical stress effect on oxygen ion mobility in 8mol% yttria-stabilized zirconia electrolyte journal, August 2009

Oxygen and uranium diffusion in uranium dioxide (a review) journal, April 1969

Dislocation bias in an anisotropic diffusive medium and irradiation growth journal, December 1983

The strength and fracture of stoichiometric polycrystalline UO2 journal, December 1969

The influence of stoichiometry on compression creep of uranium dioxide single crystals journal, July 1972

Radiation Effects in Solids book, January 2007

Predicting dislocation climb: Classical modeling versus atomistic simulations journal, September 2011

U and Xe transport in UO 2 ± x : Density functional theory calculations journal, August 2011

First-principles calculations of uranium diffusion in uranium dioxide journal, July 2012

Origin of Colossal Ionic Conductivity in Oxide Multilayers: Interface Induced Sublattice Disorder journal, March 2010

Sintering and creep behavior of plasma-sprayed zirconia- and hafnia-based thermal barrier coatings journal, October 1998

Ab initio molecular dynamics for open-shell transition metals journal, November 1993

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Projector augmented-wave method journal, December 1994

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal, August 1995

Elastic effects of vacancies in strontium titanate: Short- and long-range strain fields, elastic dipole tensors, and chemical strain journal, August 2009

Elastic constants, phonon density of states, and thermal properties of UO 2 journal, July 2011

Activation Volume Tensor for Oxygen-Vacancy Migration in Strained CeO 2 Electrolytes journal, May 2013

Plane-wave pseudopotential study of point defects in uranium dioxide journal, August 2001

Deformation of UO2 at High Temperatures
journal, February 1971

Segregation of ruthenium to edge dislocations in uranium dioxide
journal, October 2013

Strain control and spontaneous phase ordering in vertical nanocomposite heteroepitaxial thin films
journal, March 2008

Elastic strain at interfaces and its influence on ionic conductivity in nanoscaled solid electrolyte thin films—theoretical considerations and experimental studies
journal, January 2009

Overview no. 84
journal, August 1989

Modeling and simulation of nuclear fuel materials
journal, January 2010

Uranium dioxide properties for LWR fuel rods
journal, September 1975

Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations
journal, January 2009

Effects of tensile strain on Ag(111) epitaxial growth by kinetic Monte Carlo simulations
journal, June 2011

Nuclear Fuels: Present and Future
journal, February 2009

Dislocation interaction with C in α-Fe: A comparison between atomic simulations and elasticity theory
journal, August 2008

The displacements and polarization caused by point defects in ionic crystals
journal, April 1967

Anelasticity and stress-induced ordering of point defects in crystals
journal, July 1963

Point defects in face-centred cubic lattice—I distortion around defects
journal, March 1957

Strain effects on oxygen transport in tetragonal zirconium dioxide
journal, January 2013

Effect of strain on the oxygen diffusion in yttria and gadolinia co-doped ceria
journal, January 2013

Harper-Dorn and power law creep in uranium dioxide
journal, April 1991

On the nature and origin of Harper-Dorn creep
journal, October 1982

Atomic transport properties in UO2 and mixed oxides (U, Pu)O2
journal, January 1987

Irradiation induced creep of ceramic nuclear fuels
journal, March 1977

Investigation of cation self-diffusion mechanisms in UO2±x using molecular dynamics
journal, November 2013

The effect of diffusion anisotropy on dislocation bias and irradiation creep in cubic lattice materials
journal, June 1994

Colossal Ionic Conductivity at Interfaces of Epitaxial ZrO2:Y2O3/SrTiO3 Heterostructures
journal, August 2008

Molecular dynamics analysis of diffusion of uranium and oxygen ions in uranium dioxide
journal, March 2010

Oxygen Ion Migration in Perovskite-Type Oxides
journal, August 1995

Change of elastic constants due to interstitials
journal, June 1975

Fundamental aspects of nuclear reactor fuel elements
report, January 1976

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Effect of ionic polarizability on oxygen diffusion in δ-Bi2O3 from atomistic simulation
journal, March 2010

Creep of ceramics: Part 2 An examination of flow mechanisms
journal, January 1988

Frequency factors and isotope effects in solid state rate processes
journal, January 1957

Nuclear fuels – Present and future
journal, May 2009

Dipole tensors and changes in elastic constants produced by defects in ionic crystals
journal, June 1985

A new interpretation of the mechanisms in Newtonian creep of uranium dioxides
journal, February 1996

The long-range distortion caused by point defects
journal, December 1983

The elastic dipole tensor for point defects in ionic crystals
journal, March 1984

Temperature-accelerated dynamics for simulation of infrequent events
journal, June 2000

Theoretical study of the effect of point defects on the elastic constants of copper
journal, March 1988

Self-diffusion of uranium in UO2
journal, April 1966

The Theory of Sink Strengths
journal, July 1981

Creep of ceramics: Part 1 Mechanical characteristics
journal, January 1983

Strain and stress build-up in He-implanted UO2 single crystals: an X-ray diffraction study
journal, July 2011

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

On the creep behavior of uranium dioxide
journal, May 1982

First study of uranium self-diffusion in UO2 by SIMS
journal, November 1998

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

The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method
journal, February 1985

Strain response of thermal barrier coatings captured under extreme engine environments through synchrotron X-ray diffraction
journal, July 2014

Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in α-iron
journal, October 2011

Primary creep of UO2 and the effect of amorphous grain boundary phases
journal, October 1982

High-temperature creep properties of uranium dioxide pellet
journal, February 2010

Theory of dislocation-creep due to the frenkel defects or interstitialcies produced by bombardment with energetic particles
journal, February 1972

The theory of defects in solids
journal, September 1979

Method to account for arbitrary strains in kinetic Monte Carlo simulations
journal, April 2013

Radiation-Induced Creep of UO2
journal, March 1973

Point defects in uranium dioxide: Ab initio pseudopotential approach in the generalized gradient approximation
journal, December 2005

The kinetics of migration of point defects to dislocations
journal, January 1970

Mechanical stress effect on oxygen ion mobility in 8mol% yttria-stabilized zirconia electrolyte
journal, August 2009

Oxygen and uranium diffusion in uranium dioxide (a review)
journal, April 1969

Dislocation bias in an anisotropic diffusive medium and irradiation growth
journal, December 1983

The strength and fracture of stoichiometric polycrystalline UO2
journal, December 1969

The influence of stoichiometry on compression creep of uranium dioxide single crystals
journal, July 1972

Radiation Effects in Solids
book, January 2007

Predicting dislocation climb: Classical modeling versus atomistic simulations
journal, September 2011

U and Xe transport in UO $_{2 \pm x}$ : Density functional theory calculations
journal, August 2011

First-principles calculations of uranium diffusion in uranium dioxide
journal, July 2012

Origin of Colossal Ionic Conductivity in Oxide Multilayers: Interface Induced Sublattice Disorder
journal, March 2010

Sintering and creep behavior of plasma-sprayed zirconia- and hafnia-based thermal barrier coatings
journal, October 1998

Ab initio molecular dynamics for open-shell transition metals
journal, November 1993

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Projector augmented-wave method
journal, December 1994

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

Elastic effects of vacancies in strontium titanate: Short- and long-range strain fields, elastic dipole tensors, and chemical strain
journal, August 2009

Elastic constants, phonon density of states, and thermal properties of UO $_{2}$
journal, July 2011

Activation Volume Tensor for Oxygen-Vacancy Migration in Strained ${CeO}_{2}$ Electrolytes
journal, May 2013

Plane-wave pseudopotential study of point defects in uranium dioxide
journal, August 2001

Charge states of point defects in uranium oxide calculated with a local hybrid functional for correlated electrons
journal, May 2011

Effect of oxygen sublattice ordering on interstitial transport mechanism and conductivity activation energies in phase-stabilized cubic bismuth oxides
journal, March 2001

Stability of oxygen point defects in ${UO}_{2}$ by first-principles $DFT + U$ calculations: Occupation matrix control and Jahn-Teller distortion
journal, July 2010