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

Journal Article · 19 January 2022 · Journal of Nuclear Materials

DOI: https://doi.org/10.1016/j.jnucmat.2022.153539 · OSTI ID:1843177

^[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)

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.

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

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1843177

Report Number(s):: LA-UR-21-20234

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Vol. 561; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (62)

The DOE advanced gas reactor fuel development and qualification program Petti, David; Maki, John; Hunn, John JOM, Vol. 62, Issue 9 https://doi.org/10.1007/s11837-010-0140-5	journal	September 2010
Equilibrium oxygen pressures over the nonstoicheiometric uranium oxides UO2+x and U3O8−z at higher temperatures Hagemark, K.; Broli, M. Journal of Inorganic and Nuclear Chemistry, Vol. 28, Issue 12 https://doi.org/10.1016/0022-1902(66)80010-6	journal	December 1966
High temperature thermodynamic data for UO2±x Markin, T. L.; Wheeler, V. J.; Bones, R. J. Journal of Inorganic and Nuclear Chemistry, Vol. 30, Issue 3 https://doi.org/10.1016/0022-1902(68)80441-5	journal	May 1968
High temperature thermodynamic data for UO2−x Wheeler, V. J. Journal of Nuclear Materials, Vol. 39, Issue 3 https://doi.org/10.1016/0022-3115(71)90151-6	journal	June 1971
Thermodynamic and composition changes in UO2±x (x< 0.005) at 1950 K Wheeler, V. J.; Jones, I. G. Journal of Nuclear Materials, Vol. 42, Issue 2 https://doi.org/10.1016/0022-3115(72)90018-9	journal	February 1972
Thermodynamic study of hypostoichiometric urania Javed, N. A. Journal of Nuclear Materials, Vol. 43, Issue 3 https://doi.org/10.1016/0022-3115(72)90053-0	journal	June 1972
Effect of stoichiometry on diffusion of xenon in UO2 Miekeley, W.; Felix, F. W. Journal of Nuclear Materials, Vol. 42, Issue 3 https://doi.org/10.1016/0022-3115(72)90080-3	journal	March 1972
Fission product behavior in UCxOy fissile particles made from weak-acid resins Tiegs, T. N.; Lindemer, T. B.; Henson, T. J. Journal of Nuclear Materials, Vol. 99, Issue 2-3 https://doi.org/10.1016/0022-3115(81)90191-4	journal	September 1981
Thermodynamic properties of nonstoichiometric urania-gadolinia solid solutions in the temperature range 700–1100° C Une, K.; Oguma, M. Journal of Nuclear Materials, Vol. 110, Issue 2-3 https://doi.org/10.1016/0022-3115(82)90149-0	journal	October 1982
The diffusion coefficients of gaseous and volatile species during the irradiation of uranium dioxide Turnbull, J. A.; Friskney, C. A.; Findlay, J. R. Journal of Nuclear Materials, Vol. 107, Issue 2-3 https://doi.org/10.1016/0022-3115(82)90419-6	journal	June 1982
A new fission-gas release model White, R. J.; Tucker, M. O. Journal of Nuclear Materials, Vol. 118, Issue 1 https://doi.org/10.1016/0022-3115(83)90176-9	journal	August 1983
Oxygen potentials of (U, Gd)O2 ± x solid solutions in the temperature range 1000–1500°C Une, K.; Oguma, M. Journal of Nuclear Materials, Vol. 115, Issue 1 https://doi.org/10.1016/0022-3115(83)90345-8	journal	March 1983
Fission-product release during postirradiation annealing of several types of coated fuel particles Bullock, R. E. Journal of Nuclear Materials, Vol. 125, Issue 3 https://doi.org/10.1016/0022-3115(84)90558-0	journal	August 1984
Chemical thermodynamic representation of Lindemer, Terrence B.; Besmann, Theodore M. Journal of Nuclear Materials, Vol. 130 https://doi.org/10.1016/0022-3115(85)90334-4	journal	February 1985
Theory of diffusion-limited precipitation Ham, Frank S. Journal of Physics and Chemistry of Solids, Vol. 6, Issue 4 https://doi.org/10.1016/0022-3697(58)90053-2	journal	September 1958
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Thermodynamic modelling of the C–U and B–U binary systems Chevalier, P. Y.; Fischer, E. Journal of Nuclear Materials, Vol. 288, Issue 2-3 https://doi.org/10.1016/S0022-3115(00)00713-3	journal	February 2001
The role of dopant charge state on defect chemistry and grain growth of doped UO2 Cooper, M. W. D.; Stanek, C. R.; Andersson, D. A. Acta Materialia, Vol. 150 https://doi.org/10.1016/j.actamat.2018.02.020	journal	May 2018
Atomic diffusion mechanism of Xe in UO2 Yun, Younsuk; Kim, Hanchul; Kim, Heemoon Journal of Nuclear Materials, Vol. 378, Issue 1 https://doi.org/10.1016/j.jnucmat.2008.04.013	journal	August 2008
First-principles theory for helium and xenon diffusion in uranium dioxide Yun, Younsuk; Eriksson, Olle; Oppeneer, Peter M. Journal of Nuclear Materials, Vol. 385, Issue 2 https://doi.org/10.1016/j.jnucmat.2008.12.024	journal	March 2009
A review of TRISO fuel performance models Powers, Jeffrey J.; Wirth, Brian D. Journal of Nuclear Materials, Vol. 405, Issue 1 https://doi.org/10.1016/j.jnucmat.2010.07.030	journal	October 2010
Thermodynamic modelling of advanced oxide and carbide nuclear fuels: Description of the U–Pu–O–C systems Guéneau, Christine; Dupin, Nathalie; Sundman, Bo Journal of Nuclear Materials, Vol. 419, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.07.033	journal	December 2011
Multidimensional multiphysics simulation of nuclear fuel behavior Williamson, R. L.; Hales, J. D.; Novascone, S. R. Journal of Nuclear Materials, Vol. 423, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.01.012	journal	April 2012
First-principles study with charge effects of the incorporation of iodine in UO2 Crocombette, Jean-Paul Journal of Nuclear Materials, Vol. 429, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.05.037	journal	October 2012
Multidimensional multiphysics simulation of TRISO particle fuel Hales, J. D.; Williamson, R. L.; Novascone, S. R. Journal of Nuclear Materials, Vol. 443, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.07.070	journal	November 2013
Atomistic modeling of intrinsic and radiation-enhanced fission gas (Xe) diffusion in UO2±x: Implications for nuclear fuel performance modeling Andersson, D. A.; Garcia, P.; Liu, X. -Y. Journal of Nuclear Materials, Vol. 451, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2014.03.041	journal	August 2014
Diffusion of Zr, Ru, Ce, Y, La, Sr and Ba fission products in UO2 Perriot, R.; Liu, X. -Y.; Stanek, C. R. Journal of Nuclear Materials, Vol. 459 https://doi.org/10.1016/j.jnucmat.2015.01.001	journal	April 2015
Revisiting the diffusion mechanism of helium in UO 2 : A DFT+ U study Liu, X. -Y.; Andersson, D. A. Journal of Nuclear Materials, Vol. 498 https://doi.org/10.1016/j.jnucmat.2017.10.066	journal	January 2018
The defect chemistry of U O 2 ± x from atomistic simulations Cooper, M. W. D.; Murphy, S. T.; Andersson, D. A. Journal of Nuclear Materials, Vol. 504 https://doi.org/10.1016/j.jnucmat.2018.02.034	journal	June 2018
Coated particle fuel: Historical perspectives and current progress Demkowicz, Paul A.; Liu, Bing; Hunn, John D. Journal of Nuclear Materials, Vol. 515 https://doi.org/10.1016/j.jnucmat.2018.09.044	journal	March 2019
Atomistic modeling of out-of-pile xenon diffusion by vacancy clusters in UO2 Perriot, Romain; Matthews, Christopher; Cooper, Michael W. D. Journal of Nuclear Materials, Vol. 520 https://doi.org/10.1016/j.jnucmat.2019.03.050	journal	July 2019
Thermal conductivity and diffusion mechanisms of noble gases in uranium dioxide: A DFT+U study Torres, E.; Kaloni, T. P. Journal of Nuclear Materials, Vol. 521 https://doi.org/10.1016/j.jnucmat.2019.04.040	journal	August 2019
Cluster dynamics simulation of uranium self-diffusion during irradiation in UO2 Matthews, Christopher; Perriot, Romain; Cooper, Michael W. D. Journal of Nuclear Materials, Vol. 527 https://doi.org/10.1016/j.jnucmat.2019.151787	journal	December 2019
Cluster dynamics simulation of xenon diffusion during irradiation in UO2 Matthews, Christopher; Perriot, Romain; Cooper, M. W. D. Journal of Nuclear Materials, Vol. 540 https://doi.org/10.1016/j.jnucmat.2020.152326	journal	November 2020
Fission gas diffusion and release for Cr 2 O 3 -doped UO 2 : From the atomic to the engineering scale Cooper, Michael WD; Pastore, Giovanni; Che, Yifeng Journal of Nuclear Materials, Vol. 545 https://doi.org/10.1016/j.jnucmat.2020.152590	journal	March 2021
TRISO particle fuel performance and failure analysis with BISON Jiang, Wen; Hales, Jason D.; Spencer, Benjamin W. Journal of Nuclear Materials, Vol. 548 https://doi.org/10.1016/j.jnucmat.2021.152795	journal	May 2021
Point Defects and Non-stoichiometry in Li ₂ TiO ₃ Murphy, Samuel T.; Hine, Nicholas D. M. Chemistry of Materials, Vol. 26, Issue 4 https://doi.org/10.1021/cm4038473	journal	February 2014
Rotational Rehybridization and the High Temperature Phase of UC ₂ Wen, Xiao-Dong; Rudin, Sven P.; Batista, Enrique R. Inorganic Chemistry, Vol. 51, Issue 23 https://doi.org/10.1021/ic301133m	journal	November 2012
The Heats of Combustion of Thorium and Uranium ^1,2,3 Huber, Elmer J.; Holley, Charles E.; Meierkord, E. H. Journal of the American Chemical Society, Vol. 74, Issue 13 https://doi.org/10.1021/ja01133a056	journal	July 1952
High Temperature Phase Equilibria in the System Carbon-Oxygen-Uranium. Piazza, J. R.; Sinnott, M. J. Journal of Chemical & Engineering Data, Vol. 7, Issue 4 https://doi.org/10.1021/je60015a002	journal	October 1962
Thermodynamic Properties of Uranium Carbides via the U-C-O System. Leitnaker, J. M.; Gregory, T. G. Journal of Chemical & Engineering Data, Vol. 11, Issue 3 https://doi.org/10.1021/je60030a030	journal	July 1966
Atomic mechanisms of mass transport in ceramic nuclear fuel materials Matzke, Hansjoachim Journal of the Chemical Society, Faraday Transactions, Vol. 86, Issue 8 https://doi.org/10.1039/ft9908601243	journal	January 1990
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
General Theory of Bimolecular Reaction Rates in Solids and Liquids Waite, T. R. The Journal of Chemical Physics, Vol. 28, Issue 1 https://doi.org/10.1063/1.1744051	journal	January 1958
Nonstoichiometry in Uranium Dioxide Aronson, S.; Belle, J. The Journal of Chemical Physics, Vol. 29, Issue 1 https://doi.org/10.1063/1.1744415	journal	July 1958
Optical properties and electronic structure of UO ₂ Schoenes, J. Journal of Applied Physics, Vol. 49, Issue 3 https://doi.org/10.1063/1.324978	journal	March 1978
Mechanism for transient migration of xenon in UO2 Liu, X. -Y.; Uberuaga, B. P.; Andersson, D. A. Applied Physics Letters, Vol. 98, Issue 15 https://doi.org/10.1063/1.3579198	journal	April 2011
Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide Dudarev, S. L.; Manh, D. Nguyen; Sutton, A. P. Philosophical Magazine B, Vol. 75, Issue 5 https://doi.org/10.1080/13642819708202343	journal	May 1997
A many-body potential approach to modelling the thermomechanical properties of actinide oxides Cooper, M. W. D.; Rushton, M. J. D.; Grimes, R. W. Journal of Physics: Condensed Matter, Vol. 26, Issue 10 https://doi.org/10.1088/0953-8984/26/10/105401	journal	February 2014
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.13115	journal	November 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Defect kinetics in spinels: Long-time simulations of Mg Al 2 O 4 , Mg Ga 2 O 4 , and Mg In 2 O 4 Uberuaga, B. P.; Bacorisen, D.; Smith, Roger Physical Review B, Vol. 75, Issue 10 https://doi.org/10.1103/PhysRevB.75.104116	journal	March 2007
DFT + U calculations of the ground state and metastable states of uranium dioxide Dorado, Boris; Amadon, Bernard; Freyss, Michel Physical Review B, Vol. 79, Issue 23 https://doi.org/10.1103/PhysRevB.79.235125	journal	June 2009
Method for locating low-energy solutions within DFT + U Meredig, B.; Thompson, A.; Hansen, H. A. Physical Review B, Vol. 82, Issue 19 https://doi.org/10.1103/PhysRevB.82.195128	journal	November 2010
First-principles calculation and experimental study of oxygen diffusion in uranium dioxide Dorado, Boris; Garcia, Philippe; Carlot, Gaëlle Physical Review B, Vol. 83, Issue 3 https://doi.org/10.1103/PhysRevB.83.035126	journal	January 2011
Understanding and correcting the spurious interactions in charged supercells Taylor, Samuel E.; Bruneval, Fabien Physical Review B, Vol. 84, Issue 7 https://doi.org/10.1103/PhysRevB.84.075155	journal	August 2011
High-Temperature X-Ray Diffraction Investigation of the Uranium-Carbon System Wilson, W. B. Journal of the American Ceramic Society, Vol. 43, Issue 2 https://doi.org/10.1111/j.1151-2916.1960.tb13644.x	journal	February 1960
A Calculation on the Migration of Fission Gas in Material Exhibiting Precipitation and Re-solution of Gas Atoms Under Irradiation Speight, M. V. Nuclear Science and Engineering, Vol. 37, Issue 2 https://doi.org/10.13182/NSE69-A20676	journal	August 1969
Stoichiometric Effects on Performance of High-Temperature Gas-Cooled Reactor Fuels from the U-C-O System Homan, F. J.; Lindemer, T. B.; Long, E. L. Nuclear Technology, Vol. 35, Issue 2 https://doi.org/10.13182/NT35-428	journal	September 1977

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