Simulation of radiation driven fission gas diffusion in UO2, ThO2 and PuO2

Cooper, Michael William D.; Stanek, Christopher Richard; Turnbull, James Anthony; Uberuaga, Blas P.; Andersson, David Anders

doi:10.1016/j.jnucmat.2016.09.013

Title: Simulation of radiation driven fission gas diffusion in UO₂, ThO₂ and PuO₂

Journal Article · Thu Dec 01 00:00:00 EST 2016 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2016.09.013· OSTI ID:1329908

^[1]; Stanek, Christopher Richard ^[1]; Turnbull, James Anthony ^[2]; Uberuaga, Blas P. ^[1]; Andersson, David Anders ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Independent Consultant (United Kingdom)

Below 1000 K it is thought that fission gas diffusion in nuclear fuel during irradiation occurs through atomic mixing due to radiation damage. Here we present a molecular dynamics (MD) study of Xe, Kr, Th, U, Pu and O diffusion due to irradiation. It is concluded that the ballistic phase does not sufficiently account for the experimentally observed diffusion. Thermal spike simulations are used to confirm that electronic stopping remedies the discrepancy with experiment and the predicted diffusivities lie within the scatter of the experimental data. Here, our results predict that the diffusion coefficients are ordered such that D*₀ > D*_Kr > D*_Xe > D*_U. For all species >98.5% of diffusivity is accounted for by electronic stopping. Fission gas diffusivity was not predicted to vary significantly between ThO₂, UO₂ and PuO₂, indicating that this process would not change greatly for mixed oxide fuels.

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Research Organization:: Los Alamos National Lab. (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:: 1329908

Alternate ID(s):: OSTI ID: 1396810

Report Number(s):: LA-UR-16-24635

Journal Information:: Journal of Nuclear Materials, Vol. 481, Issue C; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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References (35)

Effect of burn-up on the thermal conductivity of uranium dioxide up to 100.000 MWdt−1 Ronchi, C.; Sheindlin, M.; Staicu, D. Journal of Nuclear Materials, Vol. 327, Issue 1 https://doi.org/10.1016/j.jnucmat.2004.01.018	journal	April 2004
A pragmatic approach to modelling thermal conductivity of irradiated UO2 fuel: Review and recommendations Lucuta, P. G.; Matzke, Hj.; Hastings, I. J. Journal of Nuclear Materials, Vol. 232, Issue 2-3 https://doi.org/10.1016/S0022-3115(96)00404-7	journal	September 1996
The chemical state of the fission products in oxide fuels Kleykamp, H. Journal of Nuclear Materials, Vol. 131, Issue 2-3, p. 221-246 https://doi.org/10.1016/0022-3115(85)90460-X	journal	April 1985
Swelling due to the partition of soluble fission products between the grey phase and uranium dioxide Cooper, M. W. D.; Middleburgh, S. C.; Grimes, R. W. Progress in Nuclear Energy, Vol. 72 https://doi.org/10.1016/j.pnucene.2013.09.006	journal	April 2014
Swelling due to fission products and additives dissolved within the uranium dioxide lattice Middleburgh, S. C.; Grimes, R. W.; Desai, K. H. Journal of Nuclear Materials, Vol. 427, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.03.037	journal	August 2012
Nuclear fuels – Present and future Olander, D. Journal of Nuclear Materials, Vol. 389, Issue 1 https://doi.org/10.1016/j.jnucmat.2009.01.297	journal	May 2009
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
Fission Gas Release during Post Irradiation Annealing of BWR Fuels Une, Katsumi; Kashibe, Shinji Journal of Nuclear Science and Technology, Vol. 27, Issue 11 https://doi.org/10.1080/18811248.1990.9731285	journal	November 1990
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
Development of a multiscale thermal conductivity model for fission gas in UO2 Tonks, Michael R.; Liu, Xiang-Yang; Andersson, David Journal of Nuclear Materials, Vol. 469 https://doi.org/10.1016/j.jnucmat.2015.11.042	journal	February 2016
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
Fission-enhanced self-diffusion of uranium in UO2 and UC Höh, A.; Matzke, Hj. Journal of Nuclear Materials, Vol. 48, Issue 2 https://doi.org/10.1016/0022-3115(73)90150-5	journal	September 1973
Examination of the impact of electron–phonon coupling on fission enhanced diffusion in uranium dioxide using classical molecular dynamics Wormald, Jonathan L.; Hawari, Ayman I. Journal of Materials Research, Vol. 30, Issue 9 https://doi.org/10.1557/jmr.2014.405	journal	February 2015
Thermal conductivity and energetic recoils in UO ₂ using a many-body potential model Qin, M. J.; Cooper, M. W. D.; Kuo, E. Y. Journal of Physics: Condensed Matter, Vol. 26, Issue 49 https://doi.org/10.1088/0953-8984/26/49/495401	journal	November 2014
Simulation of collision cascades and thermal spikes in ceramics Devanathan, Ram; Weber, William J. 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.2010.05.047	journal	October 2010
Energetic recoils in UO2 simulated using five different potentials Devanathan, Ram; Yu, Jianguo; Weber, William J. The Journal of Chemical Physics, Vol. 130, Issue 17 https://doi.org/10.1063/1.3125967	journal	May 2009
Modeling and simulation of nuclear fuel materials Devanathan, Ram; Van Brutzel, Laurent; Chartier, Alain Energy & Environmental Science, Vol. 3, Issue 10 https://doi.org/10.1039/c0ee00028k	journal	January 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
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
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
The distribution of intragranular fission gas bubbles in UO2 during irradiation Turnbull, J. A. Journal of Nuclear Materials, Vol. 38, Issue 2 https://doi.org/10.1016/0022-3115(71)90044-4	journal	February 1971
Molecular dynamics simulation of intragranular Xe bubble re-solution in UO2 Schwen, D.; Huang, M.; Bellon, P. Journal of Nuclear Materials, Vol. 392, Issue 1 https://doi.org/10.1016/j.jnucmat.2009.03.037	journal	July 2009
Predicting the probability for fission gas resolution into uranium dioxide Parfitt, David C.; Grimes, Robin W. Journal of Nuclear Materials, Vol. 392, Issue 1 https://doi.org/10.1016/j.jnucmat.2009.03.046	journal	July 2009
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
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
Thermophysical properties and oxygen transport in the (U ,Pu1−)O2 lattice Cooper, M. W. D.; Murphy, S. T.; Rushton, M. J. D. Journal of Nuclear Materials, Vol. 461 https://doi.org/10.1016/j.jnucmat.2015.03.024	journal	June 2015
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
GULP: A computer program for the symmetry-adapted simulation of solids Gale, Julian D. Journal of the Chemical Society, Faraday Transactions, Vol. 93, Issue 4 https://doi.org/10.1039/a606455h	journal	January 1997
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
DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism Todorov, Ilian T.; Smith, William; Trachenko, Kostya Journal of Materials Chemistry, Vol. 16, Issue 20, p. 1911-1918 https://doi.org/10.1039/b517931a	journal	January 2006
Die Berechnung optischer und elektrostatischer Gitterpotentiale Ewald, P. P. Annalen der Physik, Vol. 369, Issue 3 https://doi.org/10.1002/andp.19213690304	journal	January 1921
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
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
Dense and nanometric electronic excitations induced by swift heavy ions in an ionic CaF $_{2}$ crystal: Evidence for two thresholds of damage creation Toulemonde, M.; Benyagoub, A.; Trautmann, C. Physical Review B, Vol. 85, Issue 5 https://doi.org/10.1103/PhysRevB.85.054112	journal	February 2012
High-temperature studies of UO2 and ThO2 using neutron scattering techniques Hutchings, Michael T. Journal of the Chemical Society, Faraday Transactions 2, Vol. 83, Issue 7 https://doi.org/10.1039/f29878301083	journal	January 1987

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Fission Gas Release from Irradiated UO _{2+ x} During Transient Annealing Massih, A. R. Nuclear Technology, Vol. 205, Issue 7 https://doi.org/10.1080/00295450.2019.1568102	journal	March 2019
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

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