Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels

Liu, Xiang-Yang; Matthews, Christopher; Jiang, Wen; Cooper, Michael William Donald; Hales, J. D.; Andersson, Anders David Ragnar

doi:10.1016/j.jnucmat.2022.153539

Title: Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels

Abstract

TRISO fuel particles are candidates for use in next generation reactors including gas reactors, fluoride salt-cooled high temperature reactors, and micro-reactors. The UCO fuel kernel consists of a uranium dioxide (UO) and uranium carbide mixture. The addition of UC helps suppress the formation of carbon monoxide gas, which led to failures during initial TRISO development. The addition of uranium carbide alters the chemistry of the UO kernel, which is known to influence performance parameters such as fission gas diffusivity, although the impact has not been quantified and no models exist that take the change in chemistry into account. Therefore, better understanding and more accurate models of the impact of chemistry on fuel performance are of high priority. In this paper, a first-principles density functional theory (DFT) and empirical potential based multi-scale study has been carried out to model the diffusivity of fission gas xenon (Xe) in UCO TRISO fuel kernels. The focus is on the UO component in the UCO fuel kernels, as that represents the largest volume fraction of the fuel kernels. The study relies on DFT and empirical potential calculations to determine Xe and point defect properties, which are then used in thermodynamic and kinetic models to predictmore »« less

Authors:

^[1];

^[1]; Jiang, Wen ^[2];

^[1]; Hales, J. D. ^[2];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Idaho National Lab. (INL), Idaho Falls, ID (United States)

Publication Date:: Wed Jan 19 00:00:00 EST 2022

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

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

OSTI Identifier:: 1843177

Report Number(s):: LA-UR-21-20234
Journal ID: ISSN 0022-3115; TRN: US2302255

Grant/Contract Number:: 89233218CNA000001

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Nuclear Materials

Additional Journal Information:: Journal Volume: 561; Journal ID: ISSN 0022-3115

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Citation Formats


                    Liu, Xiang-Yang, Matthews, Christopher, Jiang, Wen, Cooper, Michael William Donald, Hales, J. D., and Andersson, Anders David Ragnar. Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels.  United States: N. p., 2022. 
Web.  doi:10.1016/j.jnucmat.2022.153539.

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                    Liu, Xiang-Yang, Matthews, Christopher, Jiang, Wen, Cooper, Michael William Donald, Hales, J. D., & Andersson, Anders David Ragnar. Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels.  United States.  https://doi.org/10.1016/j.jnucmat.2022.153539

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                    Liu, Xiang-Yang, Matthews, Christopher, Jiang, Wen, Cooper, Michael William Donald, Hales, J. D., and Andersson, Anders David Ragnar. Wed .  
"Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels".  United States.  https://doi.org/10.1016/j.jnucmat.2022.153539.  https://www.osti.gov/servlets/purl/1843177.

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@article{osti_1843177,

  title        = {Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels},

  author       = {Liu, Xiang-Yang and Matthews, Christopher and Jiang, Wen and Cooper, Michael William Donald and Hales, J. D. and Andersson, Anders David Ragnar},

  abstractNote = {TRISO fuel particles are candidates for use in next generation reactors including gas reactors, fluoride salt-cooled high temperature reactors, and micro-reactors. The UCO fuel kernel consists of a uranium dioxide (UO) and uranium carbide mixture. The addition of UC helps suppress the formation of carbon monoxide gas, which led to failures during initial TRISO development. The addition of uranium carbide alters the chemistry of the UO kernel, which is known to influence performance parameters such as fission gas diffusivity, although the impact has not been quantified and no models exist that take the change in chemistry into account. Therefore, better understanding and more accurate models of the impact of chemistry on fuel performance are of high priority. In this paper, a first-principles density functional theory (DFT) and empirical potential based multi-scale study has been carried out to model the diffusivity of fission gas xenon (Xe) in UCO TRISO fuel kernels. The focus is on the UO component in the UCO fuel kernels, as that represents the largest volume fraction of the fuel kernels. The study relies on DFT and empirical potential calculations to determine Xe and point defect properties, which are then used in thermodynamic and kinetic models to predict diffusion for intrinsic conditions. In addition, the information is utilized in cluster dynamics simulations using the Centipede code to estimate the impact of irradiation on defect transport. Additionally, the presence of UC or UC in the UCO fuel kernels is shown to have a substantial impact on the UO non-stoichiometry by inducing oxygen vacancies and driving UO sub-stoichiometric, which causes much slower Xe diffusion in UCO compared to light water reactor UO fuel. The application of this model in fuel performance simulations using the Bison code is also demonstrated.},

  doi          = {10.1016/j.jnucmat.2022.153539},

  journal      = {Journal of Nuclear Materials},

  number       = ,

  volume       = 561,

  place        = {United States},

  year         = {Wed Jan 19 00:00:00 EST 2022},

  month        = {Wed Jan 19 00:00:00 EST 2022}

}

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Title: Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels

Abstract

Citation Formats

Multidimensional multiphysics simulation of nuclear fuel behavior journal, April 2012

Projector augmented-wave method journal, December 1994

Thermodynamic and composition changes in UO2±x (x< 0.005) at 1950 K journal, February 1972

Revisiting the diffusion mechanism of helium in UO 2 : A DFT+ U study journal, January 2018

The Heats of Combustion of Thorium and Uranium 1,2,3 journal, July 1952

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Cluster dynamics simulation of uranium self-diffusion during irradiation in UO2 journal, December 2019

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Defect kinetics in spinels: Long-time simulations of Mg Al 2 O 4 , Mg Ga 2 O 4 , and Mg In 2 O 4 journal, March 2007

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The diffusion coefficients of gaseous and volatile species during the irradiation of uranium dioxide journal, June 1982

High temperature thermodynamic data for UO2−x journal, June 1971

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

Atomic diffusion mechanism of Xe in UO2 journal, August 2008

Fission product behavior in UCxOy fissile particles made from weak-acid resins journal, September 1981

First-principles study with charge effects of the incorporation of iodine in UO2 journal, October 2012

Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide journal, May 1997

Method for locating low-energy solutions within DFT + U journal, November 2010

First-principles calculation and experimental study of oxygen diffusion in uranium dioxide journal, January 2011

A new fission-gas release model journal, August 1983

Point Defects and Non-stoichiometry in Li 2 TiO 3 journal, February 2014

Equilibrium oxygen pressures over the nonstoicheiometric uranium oxides UO2+x and U3O8−z at higher temperatures journal, December 1966

Oxygen potentials of (U, Gd)O2 ± x solid solutions in the temperature range 1000–1500°C journal, March 1983

Stoichiometric Effects on Performance of High-Temperature Gas-Cooled Reactor Fuels from the U-C-O System journal, September 1977

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

Optical properties and electronic structure of UO 2 journal, March 1978

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

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

The role of dopant charge state on defect chemistry and grain growth of doped UO2 journal, May 2018

Atomistic modeling of out-of-pile xenon diffusion by vacancy clusters in UO2 journal, July 2019

TRISO particle fuel performance and failure analysis with BISON journal, May 2021

Thermodynamic Properties of Uranium Carbides via the U-C-O System. journal, July 1966

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

DFT + U calculations of the ground state and metastable states of uranium dioxide journal, June 2009

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

General Theory of Bimolecular Reaction Rates in Solids and Liquids journal, January 1958

Fission gas diffusion and release for Cr 2 O 3 -doped UO 2 : From the atomic to the engineering scale journal, March 2021

The defect chemistry of U O 2 ± x from atomistic simulations journal, June 2018

Thermal conductivity and diffusion mechanisms of noble gases in uranium dioxide: A DFT+U study journal, August 2019

Diffusion of Zr, Ru, Ce, Y, La, Sr and Ba fission products in UO2 journal, April 2015

Chemical thermodynamic representation of journal, February 1985

Mechanism for transient migration of xenon in UO2 journal, April 2011

A Calculation on the Migration of Fission Gas in Material Exhibiting Precipitation and Re-solution of Gas Atoms Under Irradiation journal, August 1969

Rotational Rehybridization and the High Temperature Phase of UC 2 journal, November 2012

High-Temperature X-Ray Diffraction Investigation of the Uranium-Carbon System journal, February 1960

Cluster dynamics simulation of xenon diffusion during irradiation in UO2 journal, November 2020

Fission-product release during postirradiation annealing of several types of coated fuel particles journal, August 1984

Theory of diffusion-limited precipitation journal, September 1958

Thermodynamic study of hypostoichiometric urania journal, June 1972

Multidimensional multiphysics simulation of nuclear fuel behavior
journal, April 2012

Projector augmented-wave method
journal, December 1994

Thermodynamic and composition changes in UO2±x (x< 0.005) at 1950 K
journal, February 1972

Revisiting the diffusion mechanism of helium in UO 2 : A DFT+ U study
journal, January 2018

The Heats of Combustion of Thorium and Uranium ^1,2,3
journal, July 1952

A review of TRISO fuel performance models
journal, October 2010

High temperature thermodynamic data for UO2±x
journal, May 1968

Thermodynamic modelling of advanced oxide and carbide nuclear fuels: Description of the U–Pu–O–C systems
journal, December 2011

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

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

Coated particle fuel: Historical perspectives and current progress
journal, March 2019

Cluster dynamics simulation of uranium self-diffusion during irradiation in UO2
journal, December 2019

Effect of stoichiometry on diffusion of xenon in UO2
journal, March 1972

Understanding and correcting the spurious interactions in charged supercells
journal, August 2011

Multidimensional multiphysics simulation of TRISO particle fuel
journal, November 2013

Defect kinetics in spinels: Long-time simulations of $Mg {Al}_{2} O_{4}$ , $Mg {Ga}_{2} O_{4}$ , and $Mg {In}_{2} O_{4}$
journal, March 2007

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

High Temperature Phase Equilibria in the System Carbon-Oxygen-Uranium.
journal, October 1962

Atomic mechanisms of mass transport in ceramic nuclear fuel materials
journal, January 1990

Nonstoichiometry in Uranium Dioxide
journal, July 1958

Thermodynamic modelling of the C–U and B–U binary systems
journal, February 2001

The DOE advanced gas reactor fuel development and qualification program
journal, September 2010

The diffusion coefficients of gaseous and volatile species during the irradiation of uranium dioxide
journal, June 1982

High temperature thermodynamic data for UO2−x
journal, June 1971

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

Atomic diffusion mechanism of Xe in UO2
journal, August 2008

Fission product behavior in UCxOy fissile particles made from weak-acid resins
journal, September 1981

First-principles study with charge effects of the incorporation of iodine in UO2
journal, October 2012

Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide
journal, May 1997

Method for locating low-energy solutions within $DFT + U$
journal, November 2010

First-principles calculation and experimental study of oxygen diffusion in uranium dioxide
journal, January 2011

A new fission-gas release model
journal, August 1983

Point Defects and Non-stoichiometry in Li ₂ TiO ₃
journal, February 2014

Equilibrium oxygen pressures over the nonstoicheiometric uranium oxides UO2+x and U3O8−z at higher temperatures
journal, December 1966

Oxygen potentials of (U, Gd)O2 ± x solid solutions in the temperature range 1000–1500°C
journal, March 1983

Stoichiometric Effects on Performance of High-Temperature Gas-Cooled Reactor Fuels from the U-C-O System
journal, September 1977

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

Optical properties and electronic structure of UO ₂
journal, March 1978

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

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

The role of dopant charge state on defect chemistry and grain growth of doped UO2
journal, May 2018

Atomistic modeling of out-of-pile xenon diffusion by vacancy clusters in UO2
journal, July 2019

TRISO particle fuel performance and failure analysis with BISON
journal, May 2021

Thermodynamic Properties of Uranium Carbides via the U-C-O System.
journal, July 1966

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

$DFT + U$ calculations of the ground state and metastable states of uranium dioxide
journal, June 2009

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

General Theory of Bimolecular Reaction Rates in Solids and Liquids
journal, January 1958

Fission gas diffusion and release for Cr $_{2}$ O $_{3}$ -doped UO $_{2}$ : From the atomic to the engineering scale
journal, March 2021

The defect chemistry of $U O_{2 \pm x}$ from atomistic simulations
journal, June 2018

Thermal conductivity and diffusion mechanisms of noble gases in uranium dioxide: A DFT+U study
journal, August 2019

Diffusion of Zr, Ru, Ce, Y, La, Sr and Ba fission products in UO2
journal, April 2015

Chemical thermodynamic representation of
journal, February 1985

Mechanism for transient migration of xenon in UO2
journal, April 2011

A Calculation on the Migration of Fission Gas in Material Exhibiting Precipitation and Re-solution of Gas Atoms Under Irradiation
journal, August 1969

Rotational Rehybridization and the High Temperature Phase of UC ₂
journal, November 2012

High-Temperature X-Ray Diffraction Investigation of the Uranium-Carbon System
journal, February 1960

Cluster dynamics simulation of xenon diffusion during irradiation in UO2
journal, November 2020

Fission-product release during postirradiation annealing of several types of coated fuel particles
journal, August 1984

Theory of diffusion-limited precipitation
journal, September 1958

Thermodynamic study of hypostoichiometric urania
journal, June 1972