Pipe and grain boundary diffusion of He in UO 2

Galvin, C. O. T.; Cooper, M. W. D.; Fossati, P. C. M.; Stanek, C. R.; Grimes, R. W.; Andersson, D. A.

doi:10.1088/0953-8984/28/40/405002

Title: Pipe and grain boundary diffusion of He in UO ₂

Abstract

Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion in $$\text{U}{{\text{O}}_{2}}$$ . Calculations were carried out for the {100}, {110} and {111} $$\langle 1\,1\,0\rangle $$ edge dislocations, the screw $$\langle 1\,1\,0\rangle $$ dislocation and Σ5, Σ13, Σ19 and Σ25 tilt grain boundaries. He diffusivity as a function of distance from the dislocation core and grain boundaries was investigated for the temperature range 2300–3000 K. An enhancement in diffusivity was predicted within 20 Å of the dislocations or grain boundaries. Further investigation showed that He diffusion in the edge dislocations follows anisotropic behaviour along the dislocation core, suggesting that pipe diffusion occurs. Here, an Arrhenius plot of He diffusivity against the inverse of temperature was also presented and the activation energy calculated for each structure, as a function of distance from the dislocation or grain boundary.

Authors:: Galvin, C. O. T.; Cooper, M. W. D.; Fossati, P. C. M.; Stanek, C. R.; Grimes, R. W.; Andersson, D. A.

Publication Date:: Thu Aug 18 00:00:00 EDT 2016

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

Sponsoring Org.:: USDOE Office of Nuclear Energy (NE)

OSTI Identifier:: 1619425

Alternate Identifier(s):: OSTI ID: 1312575

Report Number(s):: LA-UR-16-22667
Journal ID: ISSN 0953-8984

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Published Article

Journal Name:: Journal of Physics. Condensed Matter

Additional Journal Information:: Journal Name: Journal of Physics. Condensed Matter Journal Volume: 28 Journal Issue: 40; Journal ID: ISSN 0953-8984

Publisher:: IOP Publishing

Country of Publication:: United Kingdom

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Galvin, C. O. T., Cooper, M. W. D., Fossati, P. C. M., Stanek, C. R., Grimes, R. W., and Andersson, D. A. Pipe and grain boundary diffusion of He in UO 2.  United Kingdom: N. p., 2016. 
Web.  doi:10.1088/0953-8984/28/40/405002.

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                    Galvin, C. O. T., Cooper, M. W. D., Fossati, P. C. M., Stanek, C. R., Grimes, R. W., & Andersson, D. A. Pipe and grain boundary diffusion of He in UO 2.  United Kingdom.  https://doi.org/10.1088/0953-8984/28/40/405002

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                    Galvin, C. O. T., Cooper, M. W. D., Fossati, P. C. M., Stanek, C. R., Grimes, R. W., and Andersson, D. A. Thu .  
"Pipe and grain boundary diffusion of He in UO 2".  United Kingdom.  https://doi.org/10.1088/0953-8984/28/40/405002.

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@article{osti_1619425,

  title        = {Pipe and grain boundary diffusion of He in UO 2},

  author       = {Galvin, C. O. T. and Cooper, M. W. D. and Fossati, P. C. M. and Stanek, C. R. and Grimes, R. W. and Andersson, D. A.},

  abstractNote = {Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion in $\text{U}{{\text{O}}_{2}}$ . Calculations were carried out for the {100}, {110} and {111} $\langle 1\,1\,0\rangle $ edge dislocations, the screw $\langle 1\,1\,0\rangle $ dislocation and Σ5, Σ13, Σ19 and Σ25 tilt grain boundaries. He diffusivity as a function of distance from the dislocation core and grain boundaries was investigated for the temperature range 2300–3000 K. An enhancement in diffusivity was predicted within 20 Å of the dislocations or grain boundaries. Further investigation showed that He diffusion in the edge dislocations follows anisotropic behaviour along the dislocation core, suggesting that pipe diffusion occurs. Here, an Arrhenius plot of He diffusivity against the inverse of temperature was also presented and the activation energy calculated for each structure, as a function of distance from the dislocation or grain boundary.},

  doi          = {10.1088/0953-8984/28/40/405002},

  journal      = {Journal of Physics. Condensed Matter},

  number       = 40,

  volume       = 28,

  place        = {United Kingdom},

  year         = {Thu Aug 18 00:00:00 EDT 2016},

  month        = {Thu Aug 18 00:00:00 EDT 2016}

}

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Title: Pipe and grain boundary diffusion of He in UO 2

Abstract

Citation Formats

Pipe diffusion at dislocations in UO2 journal, April 2014

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

Role of electronic effects on the incorporation of Cr at a Σ5 grain boundary in UO2 journal, October 2013

A new empirical potential for simulating the formation of defects and their mobility in uranium dioxide journal, January 2003

Thermophysical and anion diffusion properties of (U x ,Th 1− x )O 2 journal, November 2014

Xe diffusion and bubble nucleation around edge dislocations in UO2 journal, November 2015

Molecular dynamics simulation of helium and oxygen diffusion in journal, December 2009

Diffusion of helium in non-stoichiometric uranium dioxide journal, May 2010

First-principles theory for helium and xenon diffusion in uranium dioxide journal, March 2009

Molecular dynamics simulation of dislocations in uranium dioxide journal, November 2013

Predicted mechanisms for radiation enhanced helium resolution in uranium dioxide journal, November 2008

Strain fields and line energies of dislocations in uranium dioxide journal, April 2010

Structure and Chemistry of Yttria-Stabilized Cubic-Zirconia Symmetric Tilt Grain Boundaries journal, June 2001

The relation between microstructure and the release of unstable fission products during high temperature irradiation of uranium dioxide journal, January 1978

The behaviour of helium in UO2: Solution and migration energies journal, June 1990

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

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

Helium thermal diffusion in a uranium dioxide matrix journal, February 2004

GULP: A computer program for the symmetry-adapted simulation of solids journal, January 1997

The distribution of intragranular fission gas bubbles in UO2 during irradiation journal, February 1971

Anisotropic Elastic Interactions of a Periodic Dislocation Array journal, June 2001

Evolution of spent nuclear fuel in dry storage conditions for millennia and beyond journal, August 2014

Grain Boundaries in Uranium Dioxide: Scanning Electron Microscopy Experiments and Atomistic Simulations: Grain Boundaries in Uranium Dioxide journal, January 2011

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

The fission gas bubble distribution in uranium dioxide from high temperature irradiated sghwr fuel pins journal, May 1977

Self-diffusion near symmetrical tilt grain boundaries in UO2 matrix: A molecular dynamics simulation study journal, July 2009

Segregation of xenon to dislocations and grain boundaries in uranium dioxide journal, November 2011

Molecular dynamics study of fission gas bubble nucleation in UO2 journal, July 2015

Computer Simulations of Dislocations book, November 2006

The Solubility of Helium in Uranium Dioxide journal, December 1965

Helium diffusion in uranium and plutonium oxides journal, February 2004

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

Periodic image effects in dislocation modelling journal, January 2003

DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism journal, January 2006

A review of the diffusion coefficient of fission-product rare gases in uranium dioxide journal, January 1978

Plastic deformation in nonstoichiometric UO2+x single crystals—I. Deformation at low temperatures journal, April 1988

Grain boundary influence on displacement cascades in UO2: A molecular dynamics study journal, July 2008

Classical molecular dynamics simulation of UO2 to predict thermophysical properties journal, October 2003

On the behaviour of intragranular fission gas in UO2 fuel journal, June 2000

Numerical analysis of solute segregation at Σ 5 ( 310 ) ∕ [ 001 ] symmetric tilt grain boundaries in Y 2 O 3 -doped ZrO 2 journal, June 2005

A classical molecular dynamics study of the correlation between the Bredig transition and thermal conductivity of stoichiometric uranium dioxide journal, August 2011

The role of charge and ionic radius on fission product segregation to a model UO 2 grain boundary journal, April 2013

Segregation Effects at Grain Boundaries in Fluorite-Structured Ceramics journal, September 2002

A comparison of empirical potential models for the simulation of dislocations in uranium dioxide journal, April 2014

Title: Pipe and grain boundary diffusion of He in UO ₂

Pipe diffusion at dislocations in UO2
journal, April 2014

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

Role of electronic effects on the incorporation of Cr at a Σ5 grain boundary in UO2
journal, October 2013

A new empirical potential for simulating the formation of defects and their mobility in uranium dioxide
journal, January 2003

Thermophysical and anion diffusion properties of (U _x ,Th _{1− x} )O ₂
journal, November 2014

Xe diffusion and bubble nucleation around edge dislocations in UO2
journal, November 2015

Molecular dynamics simulation of helium and oxygen diffusion in
journal, December 2009

Diffusion of helium in non-stoichiometric uranium dioxide
journal, May 2010

First-principles theory for helium and xenon diffusion in uranium dioxide
journal, March 2009

Molecular dynamics simulation of dislocations in uranium dioxide
journal, November 2013

Predicted mechanisms for radiation enhanced helium resolution in uranium dioxide
journal, November 2008

Strain fields and line energies of dislocations in uranium dioxide
journal, April 2010

Structure and Chemistry of Yttria-Stabilized Cubic-Zirconia Symmetric Tilt Grain Boundaries
journal, June 2001

The relation between microstructure and the release of unstable fission products during high temperature irradiation of uranium dioxide
journal, January 1978

The behaviour of helium in UO2: Solution and migration energies
journal, June 1990

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

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

Helium thermal diffusion in a uranium dioxide matrix
journal, February 2004

GULP: A computer program for the symmetry-adapted simulation of solids
journal, January 1997

The distribution of intragranular fission gas bubbles in UO2 during irradiation
journal, February 1971

Anisotropic Elastic Interactions of a Periodic Dislocation Array
journal, June 2001

Evolution of spent nuclear fuel in dry storage conditions for millennia and beyond
journal, August 2014

Grain Boundaries in Uranium Dioxide: Scanning Electron Microscopy Experiments and Atomistic Simulations: Grain Boundaries in Uranium Dioxide
journal, January 2011

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

The fission gas bubble distribution in uranium dioxide from high temperature irradiated sghwr fuel pins
journal, May 1977

Self-diffusion near symmetrical tilt grain boundaries in UO2 matrix: A molecular dynamics simulation study
journal, July 2009

Segregation of xenon to dislocations and grain boundaries in uranium dioxide
journal, November 2011

Molecular dynamics study of fission gas bubble nucleation in UO2
journal, July 2015

Computer Simulations of Dislocations
book, November 2006

The Solubility of Helium in Uranium Dioxide
journal, December 1965

Helium diffusion in uranium and plutonium oxides
journal, February 2004

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

Periodic image effects in dislocation modelling
journal, January 2003

DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
journal, January 2006

A review of the diffusion coefficient of fission-product rare gases in uranium dioxide
journal, January 1978

Plastic deformation in nonstoichiometric UO2+x single crystals—I. Deformation at low temperatures
journal, April 1988

Grain boundary influence on displacement cascades in UO2: A molecular dynamics study
journal, July 2008

Classical molecular dynamics simulation of UO2 to predict thermophysical properties
journal, October 2003

On the behaviour of intragranular fission gas in UO2 fuel
journal, June 2000

Numerical analysis of solute segregation at $Σ 5$ $(310) ∕ [001]$ symmetric tilt grain boundaries in $Y_{2} O_{3}$ -doped ${ZrO}_{2}$
journal, June 2005

A classical molecular dynamics study of the correlation between the Bredig transition and thermal conductivity of stoichiometric uranium dioxide
journal, August 2011

The role of charge and ionic radius on fission product segregation to a model UO ₂ grain boundary
journal, April 2013

Segregation Effects at Grain Boundaries in Fluorite-Structured Ceramics
journal, September 2002

A comparison of empirical potential models for the simulation of dislocations in uranium dioxide
journal, April 2014