The role of irradiation-enhanced interstitial diffusion in over-pressurizing fission gas bubbles in UO2

Cooper, Michael William Donald; Matthews, Christopher; Andersson, Anders David Ragnar

doi:10.1016/j.jnucmat.2024.155452

Title: The role of irradiation-enhanced interstitial diffusion in over-pressurizing fission gas bubbles in UO₂

Journal Article · 18 October 2024 · Journal of Nuclear Materials

DOI: https://doi.org/10.1016/j.jnucmat.2024.155452 · OSTI ID:2474906

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Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Fission gas bubbles in UO₂ nuclear fuel have been observed to exhibit pressures in excess of the equilibrium bubble pressure; however, the cause of bubble over-pressurization has not yet been demonstrated. The mechanical interaction between a bubble and the surrounding matrix or grain boundary depends on the internal pressure of the bubble and local stress state, such that over-pressurized bubbles are thought to be responsible for fragmentation and pulverization, when exposed to a temperature ramp. Here, in this work, we investigate the role of U interstitials, produced through irradiation, in over-pressurizing bubbles by using a combined molecular dynamics (MD) and cluster dynamics approach. Firstly, the energies for the capture of interstitials and vacancies by bubbles have been determined from MD as a function of the ratio of gas atoms to vacancies that make up the bubble. Secondly, these reaction energies have been implemented in the cluster dynamics code Centipede to predict bubble over-pressurization as a function of temperature for typical fission rates. It was found that there is a transition from low pressure bubbles (at high temperatures) to high pressure bubbles (at lower temperatures). The cause of this behavior was shown to be the creation of irradiation-induced interstitials that are highly mobile relative to vacancies at low temperature; whereas, vacancies are sufficiently mobile at high temperatures to limit bubble pressures. This result supports the hypothesis that over-pressurized bubbles form during steady-state operation and that this behavior is highly sensitive to the local pellet temperature.

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Nuclear Energy (NE), Nuclear Energy Advanced Modeling and Simulation (NEAMS)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 2474906

Report Number(s):: LA-UR--24-23255

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Vol. 604; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (67)

Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Recent Results of Microstructural Characterization of Irradiated Light Water Reactor Fuels using Scanning and Transmission Electron Microscopy Wiss, T.; Thiele, H.; Janssen, A. JOM, Vol. 64, Issue 12 https://doi.org/10.1007/s11837-012-0483-1	journal	October 2012
The role of vacancies and dislocations in the nucleation and growth of gas bubbles in irradiated fissile material Greenwood, G. W.; Foreman, A. J. E.; Rimmer, D. E. Journal of Nuclear Materials, Vol. 1, Issue 4 https://doi.org/10.1016/0022-3115(59)90030-3	journal	December 1959
The fission gas bubble distribution in uranium dioxide from high temperature irradiated sghwr fuel pins Baker, C. Journal of Nuclear Materials, Vol. 66, Issue 3 https://doi.org/10.1016/0022-3115(77)90117-9	journal	May 1977
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
Trapping and solution of fission Xe in UO2. Jackson, R. A.; Catlow, C. R. A. Journal of Nuclear Materials, Vol. 127, Issue 2-3 https://doi.org/10.1016/0022-3115(85)90351-4	journal	January 1985
Microstructural change and its influence on fission gas release in high burnup UO2 fuel Une, K.; Nogita, K.; Kashibe, S. Journal of Nuclear Materials, Vol. 188 https://doi.org/10.1016/0022-3115(92)90455-T	journal	June 1992
Microstructural analysis of LWR spent fuels at high burnup Thomas, L. E.; Beyer, C. E.; Chariot, L. A. Journal of Nuclear Materials, Vol. 188 https://doi.org/10.1016/0022-3115(92)90457-V	journal	June 1992
Irradiation-induced recrystallization in high burnup UO2 fuel Nogita, K.; Une, K. Journal of Nuclear Materials, Vol. 226, Issue 3 https://doi.org/10.1016/0022-3115(95)00123-9	journal	November 1995
Detailed characterisation of the rim microstructure in PWR fuels in the burn-up range 40–67 GWd/tM Spino, J.; Vennix, K.; Coquerelle, M. Journal of Nuclear Materials, Vol. 231, Issue 3 https://doi.org/10.1016/0022-3115(96)00374-1	journal	August 1996
Radiation-induced microstructural change in high burnup UO2 fuel pellets Nogita, K.; Une, K. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 91, Issue 1-4 https://doi.org/10.1016/0168-583X(94)96235-9	journal	June 1994
An electron microscopy study of the RIM structure of a UO2 fuel with a high burnup of 7.9% FIMA Ray, I. L. F.; Matzke, Hj.; Thiele, H. A. Journal of Nuclear Materials, Vol. 245, Issue 2-3 https://doi.org/10.1016/S0022-3115(97)00015-9	journal	June 1997
Temperature and fission rate effects on the rim structure formation in a UO2 fuel with a burnup of 7.9% FIMA Kinoshita, M.; Kameyama, T.; Kitajima, S. Journal of Nuclear Materials, Vol. 252, Issue 1-2 https://doi.org/10.1016/S0022-3115(97)00280-8	journal	January 1998
High magnification SEM observations for two types of granularity in a high burnup PWR fuel rim Lozano, N.; Desgranges, L.; Aymes, D. Journal of Nuclear Materials, Vol. 257, Issue 1 https://doi.org/10.1016/S0022-3115(98)00056-7	journal	September 1998
An alternative explanation for evidence that xenon depletion, pore formation, and grain subdivision begin at different local burnups Rest, J.; Hofman, G. L. Journal of Nuclear Materials, Vol. 277, Issue 2-3 https://doi.org/10.1016/S0022-3115(99)00201-9	journal	February 2000
Relations between the Concentrations of Imperfections in Crystalline Solids Kröger, F. A.; Vink, H. J. Solid State Physics https://doi.org/10.1016/S0081-1947(08)60135-6	book	January 1956
Transmission electron microscopy observation on irradiation-induced microstructural evolution in high burn-up UO2 disk fuel Sonoda, T.; Kinoshita, M.; Ray, I. L. F. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 191, Issue 1-4 https://doi.org/10.1016/S0168-583X(02)00622-5	journal	May 2002
The high burn-up structure in nuclear fuel Rondinella, Vincenzo V.; Wiss, Thierry Materials Today, Vol. 13, Issue 12 https://doi.org/10.1016/S1369-7021(10)70221-2	journal	December 2010
Off-stoichiometric defect clustering in irradiated oxides Khalil, Sarah; Allen, Todd; EL-Azab, Anter Chemical Physics, Vol. 487 https://doi.org/10.1016/j.chemphys.2017.01.014	journal	April 2017
Adsorption of water on UO2 (111) surface: Density functional theory calculations Tian, Xiao-feng; Wang, Hui; Xiao, Hong-xing Computational Materials Science, Vol. 91 https://doi.org/10.1016/j.commatsci.2014.05.009	journal	August 2014
On the thermal conductivity of UO2 nuclear fuel at a high burn-up of around 100MWd/kgHM Walker, C. T.; Staicu, D.; Sheindlin, M. Journal of Nuclear Materials, Vol. 350, Issue 1 https://doi.org/10.1016/j.jnucmat.2005.11.007	journal	March 2006
A study of xenon aggregates in uranium dioxide using X-ray absorption spectroscopy Garcia, P.; Martin, P.; Carlot, G. Journal of Nuclear Materials, Vol. 352, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2006.02.047	journal	June 2006
Model for evolution of crystal defects in UO2 under irradiation up to high burn-ups Veshchunov, M. S.; Shestak, V. E. Journal of Nuclear Materials, Vol. 384, Issue 1 https://doi.org/10.1016/j.jnucmat.2008.09.024	journal	January 2009
Molecular dynamic simulation of fission fragment induced thermal spikes in UO2: Sputtering and bubble re-solution Huang, M.; Schwen, D.; Averback, R. S. Journal of Nuclear Materials, Vol. 399, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2010.01.015	journal	April 2010
Molecular dynamics study of Xe bubble re-solution in UO2 Govers, K.; Bishop, C. L.; Parfitt, D. C. Journal of Nuclear Materials, Vol. 420, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.10.010	journal	January 2012
Molecular dynamics simulation of UO2 nanocrystals surface Boyarchenkov, A. S.; Potashnikov, S. I.; Nekrasov, K. A. Journal of Nuclear Materials, Vol. 421, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.11.030	journal	February 2012
Interaction of dislocations in UO2 during high burn-up structure formation Baranov, V. G.; Lunev, A. V.; Tenishev, A. V. Journal of Nuclear Materials, Vol. 444, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.09.042	journal	January 2014
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
Multiscale simulation of xenon diffusion and grain boundary segregation in UO2 Andersson, David A.; Tonks, Michael R.; Casillas, Luis Journal of Nuclear Materials, Vol. 462 https://doi.org/10.1016/j.jnucmat.2015.03.019	journal	July 2015
Molecular dynamics study of fission gas bubble nucleation in UO2 Liu, X. -Y.; Andersson, D. A. Journal of Nuclear Materials, Vol. 462 https://doi.org/10.1016/j.jnucmat.2015.03.030	journal	July 2015
Xe diffusion and bubble nucleation around edge dislocations in UO2 Murphy, Samuel T.; Fossati, Paul; Grimes, Robin W. Journal of Nuclear Materials, Vol. 466 https://doi.org/10.1016/j.jnucmat.2015.09.007	journal	November 2015
Multiscale modeling of thermal conductivity of high burnup structures in UO2 fuels Bai, Xian-Ming; Tonks, Michael R.; Zhang, Yongfeng Journal of Nuclear Materials, Vol. 470 https://doi.org/10.1016/j.jnucmat.2015.12.028	journal	March 2016
Analysis of transient fission gas behaviour in oxide fuel using BISON and TRANSURANUS Barani, T.; Bruschi, E.; Pizzocri, D. Journal of Nuclear Materials, Vol. 486 https://doi.org/10.1016/j.jnucmat.2016.10.051	journal	April 2017
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
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
Defect cluster and nonequilibrium gas bubble associated growth in irradiated UMo fuels – A cluster dynamics and phase field model Hu, Shenyang; Setyawan, Wahyu; Beeler, Benjamin W. Journal of Nuclear Materials, Vol. 542 https://doi.org/10.1016/j.jnucmat.2020.152441	journal	December 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
Phase-field simulations of fission gas bubbles in high burnup UO2 during steady-state and LOCA transient conditions Aagesen, Larry K.; Biswas, Sudipta; Jiang, Wen Journal of Nuclear Materials, Vol. 557 https://doi.org/10.1016/j.jnucmat.2021.153267	journal	December 2021
Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels Liu, X. -Y.; Matthews, C.; Jiang, W. Journal of Nuclear Materials, Vol. 561 https://doi.org/10.1016/j.jnucmat.2022.153539	journal	April 2022
An improved xenon equation of state for nanobubbles in UO2 Yang, L.; Wirth, B. D. Journal of Nuclear Materials, Vol. 572 https://doi.org/10.1016/j.jnucmat.2022.154089	journal	December 2022
Influence of point defect accumulation on in-pile thermal conductivity degradation: Fuel rod defect distribution and deviation between in-pile and post irradiation thermal conductivity Ferrigno, Joshua; Adnan, Saqeeb; Khafizov, Marat Journal of Nuclear Materials, Vol. 573 https://doi.org/10.1016/j.jnucmat.2022.154108	journal	January 2023
Empirical and mechanistic transient fission gas release model for high-burnup LOCA conditions Capps, Nathan; Aagesen, Larry; Andersson, David Journal of Nuclear Materials, Vol. 584 https://doi.org/10.1016/j.jnucmat.2023.154557	journal	October 2023
Growth mechanisms of interstitial loops in α-doped UO2 samples Jonnet, J.; Van Uffelen, P.; Wiss, T. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 266, Issue 12-13 https://doi.org/10.1016/j.nimb.2008.03.154	journal	June 2008
XAS characterisation of xenon bubbles in uranium dioxide Martin, P.; Garcia, P.; Carlot, G. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 266, Issue 12-13 https://doi.org/10.1016/j.nimb.2008.03.180	journal	June 2008
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
Physics-based modelling of fission gas swelling and release in UO2 applied to integral fuel rod analysis Pastore, Giovanni; Luzzi, Lelio; Di Marcello, Valentino Nuclear Engineering and Design, Vol. 256 https://doi.org/10.1016/j.nucengdes.2012.12.002	journal	March 2013
Determination of Krypton Diffusion Coefficients in Uranium Dioxide Using Atomic Scale Calculations Vathonne, Emerson; Andersson, David A.; Freyss, Michel Inorganic Chemistry, Vol. 56, Issue 1 https://doi.org/10.1021/acs.inorgchem.6b01560	journal	December 2016
Electron probe microanalysis of irradiated nuclear fuel: an overview Walker, Clive Journal of Analytical Atomic Spectrometry, Vol. 14, Issue 3 https://doi.org/10.1039/a806761i	journal	January 1999
The van der Waals potentials between all the rare gas atoms from He to Rn Tang, K. T.; Toennies, J. P. The Journal of Chemical Physics, Vol. 118, Issue 11 https://doi.org/10.1063/1.1543944	journal	March 2003
Elastic properties of UO ₂ at high pressure Fritz, I. J. Journal of Applied Physics, Vol. 47, Issue 10 https://doi.org/10.1063/1.322438	journal	October 1976
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
Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide Setyawan, Wahyu; Cooper, Michael W. D.; Roche, Kenneth J. Journal of Applied Physics, Vol. 124, Issue 7 https://doi.org/10.1063/1.5042770	journal	August 2018
Fission Gas Release Behavior in High Burnup UO ₂ Fuels with Developed Rim Structure Une, Katsumi; Kashibe, Shinji; Hayashi, Kimio Journal of Nuclear Science and Technology, Vol. 39, Issue sup3 https://doi.org/10.1080/00223131.2002.10875557	journal	November 2002
Theory of fission gas migration in UO ₂ Catlow, C. R. A. Radiation Effects, Vol. 53, Issue 3-4 https://doi.org/10.1080/00337578008207110	journal	January 1980
Development of Xe and Kr empirical potentials for CeO ₂ , ThO ₂ , UO ₂ and PuO ₂ , combining DFT with high temperature MD Cooper, M. W. D.; Kuganathan, N.; Burr, P. A. Journal of Physics: Condensed Matter, Vol. 28, Issue 40 https://doi.org/10.1088/0953-8984/28/40/405401	journal	August 2016
The classical equation of state of gaseous helium, neon and argon Buckingham, R. A. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 168, Issue 933, p. 264-283 https://doi.org/10.1098/rspa.1938.0173	journal	October 1938
Thermophysical and anion diffusion properties of (U _x ,Th _{1− x} )O ₂ Cooper, Michael W. D.; Murphy, Samuel T.; Fossati, Paul C. M. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 470, Issue 2171 https://doi.org/10.1098/rspa.2014.0427	journal	November 2014
Diatomic Molecules According to the Wave Mechanics. II. Vibrational Levels Morse, Philip M. Physical Review, Vol. 34, Issue 1 https://doi.org/10.1103/PhysRev.34.57	journal	July 1929
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals Daw, Murray S.; Baskes, M. I. Physical Review B, Vol. 29, Issue 12 https://doi.org/10.1103/PhysRevB.29.6443	journal	June 1984
U and Xe transport in UO 2 ± 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
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
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
Modeling mesoscale fission gas behavior in UO2 by directly coupling the phase field method to spatially resolved cluster dynamics Kim, Dong-Uk; Blondel, Sophie; Bernholdt, David E. Materials Theory, Vol. 6, Issue 1 https://doi.org/10.1186/s41313-021-00030-8	journal	January 2022
An Assessment of the Fuel Pulverization Threshold During LOCA-Type Temperature Transients Turnbull, J. A.; Yagnik, S. K.; Hirai, M. Nuclear Science and Engineering, Vol. 179, Issue 4 https://doi.org/10.13182/NSE14-20	journal	April 2015
Quantum mechanical vs. empirical potential modeling of uranium dioxide (UO2) surfaces: (111), (110), and (100) Skomurski, F. N.; Ewing, R. C.; Rohl, A. L. American Mineralogist, Vol. 91, Issue 11-12 https://doi.org/10.2138/am.2006.2180	journal	November 2006

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