Multiscale simulation of xenon diffusion and grain boundary segregation in UO₂

Andersson, David A.; Tonks, Michael R.; Casillas, Luis; Vyas, Shyam; Nerikar, Pankaj; Uberuaga, Blas P.; Stanek, Christopher R.

doi:10.1016/j.jnucmat.2015.03.019

Title: Multiscale simulation of xenon diffusion and grain boundary segregation in UO₂

Journal Article · Wed Jul 01 00:00:00 EDT 2015 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2015.03.019· OSTI ID:1193643

Andersson, David A. ^[1]; Tonks, Michael R. ^[2]; Casillas, Luis ^[1]; Vyas, Shyam ^[1]; Nerikar, Pankaj ^[1]; Uberuaga, Blas P. ^[1]; Stanek, Christopher R. ^[1]

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

In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. The segregation rate is controlled by diffusion of fission gas atoms through the grains and interaction with the boundaries. Based on the mechanisms established from earlier density functional theory (DFT) and empirical potential calculations, diffusion models for xenon (Xe), uranium (U) vacancies and U interstitials in UO₂ have been derived for both intrinsic (no irradiation) and irradiation conditions. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model for the interaction between Xe atoms and three different grain boundaries in UO₂ (Σ5 tilt, Σ5 twist and a high angle random boundary), as derived from atomistic calculations. The present model does not attempt to capture nucleation or growth of fission gas bubbles at the grain boundaries. The point defect and Xe diffusion and segregation models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as to simulate Xe redistribution for a few simple microstructures.

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Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1193643

Alternate ID(s):: OSTI ID: 1246596; OSTI ID: 1321752

Report Number(s):: INL/JOU-15-35649; LA-UR-14-29110; PII: S0022311515001658; TRN: US1500531

Journal Information:: Journal of Nuclear Materials, Vol. 462, Issue C; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 27 works

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References (49)

Fundamental aspects of nuclear reactor fuel elements Olander, D. R. https://doi.org/10.2172/7343826	report	January 1976
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
Diffusion theory of fission gas migration in irradiated nuclear fuel UO2 Forsberg, K.; Massih, A. R. Journal of Nuclear Materials, Vol. 135, Issue 2-3 https://doi.org/10.1016/0022-3115(85)90071-6	journal	October 1985
Fission gas release under time-varying conditions Forsberg, K.; Massih, A. R. Journal of Nuclear Materials, Vol. 127, Issue 2-3 https://doi.org/10.1016/0022-3115(85)90348-4	journal	January 1985
Kinetics of fission product gas release during grain growth Forsberg, K.; Massih, A. R. Modelling and Simulation in Materials Science and Engineering, Vol. 15, Issue 3 https://doi.org/10.1088/0965-0393/15/3/011	journal	March 2007
FRAPCON-3: Modifications to fuel rod material properties and performance models for high-burnup application Lanning, D. D.; Beyer, C. E.; Painter, C. L. https://doi.org/10.2172/565624	report	December 1997
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
Gas release mechanisms in UO ₂ —a critical review Matzke, H. J. Radiation Effects, Vol. 53, Issue 3-4 https://doi.org/10.1080/00337578008207118	journal	January 1980
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
Phase-field modeling of gas bubbles and thermal conductivity evolution in nuclear fuels Hu, Shenyang; Henager, Charles H.; Heinisch, Howard L. Journal of Nuclear Materials, Vol. 392, Issue 2 https://doi.org/10.1016/j.jnucmat.2009.03.017	journal	July 2009
Phase-field simulation of void migration in a temperature gradient Hu, S. Y.; Henager Jr., C. H. Acta Materialia, Vol. 58, Issue 9 https://doi.org/10.1016/j.actamat.2010.01.043	journal	May 2010
Phase-field modeling of void migration and growth kinetics in materials under irradiation and temperature field Li, Yulan; Hu, Shenyang; Sun, Xin Journal of Nuclear Materials, Vol. 407, Issue 2 https://doi.org/10.1016/j.jnucmat.2010.09.048	journal	December 2010
Phase-field simulation of irradiated metals Millett, Paul C.; El-Azab, Anter; Rokkam, Srujan Computational Materials Science, Vol. 50, Issue 3 https://doi.org/10.1016/j.commatsci.2010.10.034	journal	January 2011
Phase-field simulation of irradiated metals Millett, Paul C.; El-Azab, Anter; Wolf, Dieter Computational Materials Science, Vol. 50, Issue 3 https://doi.org/10.1016/j.commatsci.2010.10.032	journal	January 2011
Application of phase-field modeling to irradiation effects in materials Millett, Paul C.; Tonks, Michael Current Opinion in Solid State and Materials Science, Vol. 15, Issue 3 https://doi.org/10.1016/j.cossms.2010.10.002	journal	June 2011
An advanced model for intragranular bubble diffusivity in irradiated UO2 fuel Veshchunov, M. S.; Shestak, V. E. Journal of Nuclear Materials, Vol. 376, Issue 2 https://doi.org/10.1016/j.jnucmat.2008.01.026	journal	May 2008
Development of the mechanistic code MFPR for modelling fission-product release from irradiated UO2 fuel Veshchunov, M. S.; Ozrin, V. D.; Shestak, V. E. Nuclear Engineering and Design, Vol. 236, Issue 2 https://doi.org/10.1016/j.nucengdes.2005.08.006	journal	January 2006
Mechanistic modelling of urania fuel evolution and fission product migration during irradiation and heating Veshchunov, M. S.; Dubourg, R.; Ozrin, V. D. Journal of Nuclear Materials, Vol. 362, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2007.01.081	journal	May 2007
On the theory of fission gas bubble evolution in irradiated UO2 fuel Veshchunov, M. S. Journal of Nuclear Materials, Vol. 277, Issue 1 https://doi.org/10.1016/S0022-3115(99)00136-1	journal	January 2000
MARGARET: A comprehensive code for the description of fission gas behavior Noirot, L. Nuclear Engineering and Design, Vol. 241, Issue 6 https://doi.org/10.1016/j.nucengdes.2011.03.044	journal	June 2011
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
U and Xe transport in UO $_{2 \pm x}$ : Density functional theory calculations Andersson, D. A.; Uberuaga, B. P.; Nerikar, P. V. Physical Review B, Vol. 84, Issue 5 https://doi.org/10.1103/PhysRevB.84.054105	journal	August 2011
Atomistic modeling of intrinsic and radiation-enhanced fission gas (Xe) diffusion in <mml:math altimg="si236.gif" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd" xmlns:sa="http://www.elsevier.com/xml/common/struct-aff/dtd"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">UO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn><mml:mo>±</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>: 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
First-principles study of noble gas impurities and defects in UO $_{2}$ Thompson, Alexander E.; Wolverton, C. Physical Review B, Vol. 84, Issue 13 https://doi.org/10.1103/PhysRevB.84.134111	journal	October 2011
Pathway and energetics of xenon migration in uranium dioxide Thompson, Alexander E.; Wolverton, C. Physical Review B, Vol. 87, Issue 10 https://doi.org/10.1103/PhysRevB.87.104105	journal	March 2013
Fission Gas Diffusion in Uranium Dioxide Catlow, C. R. A. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 364, Issue 1719 https://doi.org/10.1098/rspa.1978.0213	journal	December 1978
Diffusion of Xe in UO2 Ball, Richard G. J.; Grimes, Robin W. Journal of the Chemical Society, Faraday Transactions, Vol. 86, Issue 8 https://doi.org/10.1039/ft9908601257	journal	January 1990
On the solution and migration of single Xe atoms in uranium dioxide – An interatomic potentials study Govers, K.; Lemehov, S. E.; Verwerft, M. Journal of Nuclear Materials, Vol. 405, Issue 3 https://doi.org/10.1016/j.jnucmat.2010.08.013	journal	October 2010
Free energy of Xe incorporation at point defects and in nanovoids and bubbles in ${UO}_{2}$ Murphy, S. T.; Chartier, A.; Van Brutzel, L. Physical Review B, Vol. 85, Issue 14 https://doi.org/10.1103/PhysRevB.85.144102	journal	April 2012
Ab initio energetics of some fission products (Kr, I, Cs, Sr and He) in uranium dioxide Crocombette, Jean-Paul Journal of Nuclear Materials, Vol. 305, Issue 1 https://doi.org/10.1016/S0022-3115(02)00907-8	journal	September 2002
Ab initio modeling of the behavior of helium and xenon in actinide dioxide nuclear fuels Freyss, M.; Vergnet, N.; Petit, T. Journal of Nuclear Materials, Vol. 352, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2006.02.048	journal	June 2006
Thermodynamics of fission products in dispersion fuel designs – First-principles modeling of defect behavior in bulk and at interfaces Liu, X. -Y.; Uberuaga, B. P.; Nerikar, P. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 268, Issue 19 https://doi.org/10.1016/j.nimb.2010.05.030	journal	October 2010
A molecular dynamics study of radiation induced diffusion in uranium dioxide Martin, G.; Maillard, S.; Brutzel, L. Van Journal of Nuclear Materials, Vol. 385, Issue 2 https://doi.org/10.1016/j.jnucmat.2008.12.010	journal	March 2009
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
Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations Geng, Hua Y.; Chen, Ying; Kaneta, Yasunori Physical Review B, Vol. 82, Issue 9 https://doi.org/10.1103/PhysRevB.82.094106	journal	September 2010
Segregation of xenon to dislocations and grain boundaries in uranium dioxide Nerikar, P. V.; Parfitt, D. C.; Casillas Trujillo, L. A. Physical Review B, Vol. 84, Issue 17 https://doi.org/10.1103/PhysRevB.84.174105	journal	November 2011
First-principles calculations of uranium diffusion in uranium dioxide Dorado, Boris; Andersson, David A.; Stanek, Christopher R. Physical Review B, Vol. 86, Issue 3 https://doi.org/10.1103/PhysRevB.86.035110	journal	July 2012
An object-oriented finite element framework for multiphysics phase field simulations Tonks, Michael R.; Gaston, Derek; Millett, Paul C. Computational Materials Science, Vol. 51, Issue 1 https://doi.org/10.1016/j.commatsci.2011.07.028	journal	January 2012
A coupling methodology for mesoscale-informed nuclear fuel performance codes Tonks, Michael; Gaston, Derek; Permann, Cody Nuclear Engineering and Design, Vol. 240, Issue 10 https://doi.org/10.1016/j.nucengdes.2010.06.005	journal	October 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
Role of di-interstitial clusters in oxygen transport in ${UO}_{2 + x}$ from first principles Andersson, D. A.; Watanabe, T.; Deo, C. Physical Review B, Vol. 80, Issue 6 https://doi.org/10.1103/PhysRevB.80.060101	journal	August 2009
Stability and migration of large oxygen clusters in UO _{2+ x} : Density functional theory calculations Andersson, D. A.; Espinosa-Faller, F. J.; Uberuaga, B. P. The Journal of Chemical Physics, Vol. 136, Issue 23 https://doi.org/10.1063/1.4729842	journal	June 2012
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
Grain Boundaries in Uranium Dioxide: Scanning Electron Microscopy Experiments and Atomistic Simulations: Grain Boundaries in Uranium Dioxide Nerikar, Pankaj V.; Rudman, Karin; Desai, Tapan G. Journal of the American Ceramic Society, Vol. 94, Issue 6 https://doi.org/10.1111/j.1551-2916.2010.04295.x	journal	January 2011
Thermodynamics of fission products in UO _{2 ± x} Nerikar, P. V.; Liu, X-Y; Uberuaga, B. P. Journal of Physics: Condensed Matter, Vol. 21, Issue 43 https://doi.org/10.1088/0953-8984/21/43/435602	journal	October 2009
The role of charge and ionic radius on fission product segregation to a model UO ₂ grain boundary Hong, Minki; Uberuaga, Blas P.; Phillpot, Simon R. Journal of Applied Physics, Vol. 113, Issue 13 https://doi.org/10.1063/1.4798347	journal	April 2013
Intrinsic electrostatic effects in nanostructured ceramics Nerikar, P.; Stanek, C. R.; Phillpot, S. R. Physical Review B, Vol. 81, Issue 6 https://doi.org/10.1103/PhysRevB.81.064111	journal	February 2010
Quantitative analysis of grain boundary properties in a generalized phase field model for grain growth in anisotropic systems Moelans, N.; Blanpain, B.; Wollants, P. Physical Review B, Vol. 78, Issue 2 https://doi.org/10.1103/PhysRevB.78.024113	journal	July 2008

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