Radiation induced athermal diffusivity in uranium mononitride

Schneider, Anton Jacques; Rizk, Jason Tyler; Kosmidou, Maria; Matthews, Christopher; Andersson, David Anders; Cooper, Michael W. D.

doi:10.1016/j.jnucmat.2024.155313

Radiation induced athermal diffusivity in uranium mononitride

Journal Article · Mon Aug 05 00:00:00 EDT 2024 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2024.155313· OSTI ID:2429291

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

Uranium mononitride (UN) is one of the ceramic nuclear fuel alternatives to oxide fuel considered for light water reactors and advanced reactor designs. Properties like self- and fission gas diffusivity need to be better understood, given that they influence key fuel performance phenomena such as fission gas swelling and release. In particular, the radiation induced athermal (D₃) diffusivity remains challenging to accurately predict and has only been sparsely characterized in UN, despite its importance as it likely governs diffusion at the low temperatures this high-thermal-conductivity fuel form may operate. Molecular Dynamics simulations are used to estimate the mean square displacement induced by a primary knock-on atom (PKA) with a given kinetic energy. These results are combined with the PKA energy distributions obtained from binary collision approximation calculations to obtain the displacement due to a particular fission fragment. Finally, this is combined with experimental fission fragment yields to determine the displacement due to an average fission event and, thus, express the athermal diffusivity as a function of the fission rate density. These results are in excellent agreement with available experimental data. In conclusion, a particular importance is given to the understanding and the quantification of the variability of these results.

View Accepted Manuscript (DOE)

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)

Grant/Contract Number:: 89233218CNA000001; NE0008824

OSTI ID:: 2429291

Report Number(s):: LA-UR--24-20034

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Vol. 601; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (37)

Thermal and mechanical properties of uranium nitride prepared by SPS technique Muta, Hiroaki; Kurosaki, Ken; Uno, Masayoshi Journal of Materials Science, Vol. 43, Issue 19 https://doi.org/10.1007/s10853-008-2731-x	journal	October 2008
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
The effect of grain size on the swelling and gas release properties of uo2 during irradiation Turnbull, J. A. Journal of Nuclear Materials, Vol. 50, Issue 1 https://doi.org/10.1016/0022-3115(74)90061-0	journal	February 1974
Enhanced fission-product release by grain-boundary diffusion Speight, M. V.; Turnbull, J. A. Journal of Nuclear Materials, Vol. 68, Issue 2 https://doi.org/10.1016/0022-3115(77)90243-4	journal	October 1977
Swelling analysis of highly-rated MX-type LMFBR fuels: II. Microsopic swelling behaviour Ronchi, C.; Ray, I. L. F.; Thiele, H. Journal of Nuclear Materials, Vol. 74, Issue 2 https://doi.org/10.1016/0022-3115(78)90359-8	journal	June 1978
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
Local fission gas release and swelling in water reactor fuel during slow power transients Mogensen, M.; Walker, C. T.; Ray, I. L. F. Journal of Nuclear Materials, Vol. 131, Issue 2-3 https://doi.org/10.1016/0022-3115(85)90455-6	journal	April 1985
Material property correlations for uranium mononitride Hayes, S. L.; Thomas, J. K.; Peddicord, K. L. Journal of Nuclear Materials, Vol. 171, Issue 2-3 https://doi.org/10.1016/0022-3115(90)90375-W	journal	May 1990
Formation and growth of intragranular fission gas bubbles in UO2 fuels with burnup of 6–83 GWd/t Kashibe, S.; Une, K.; Nogita, K. Journal of Nuclear Materials, Vol. 206, Issue 1 https://doi.org/10.1016/0022-3115(93)90229-R	journal	November 1993
Radiation damage in nuclear materials Matzke, Hj. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 65, Issue 1-4 https://doi.org/10.1016/0168-583X(92)95010-O	journal	March 1992
Cell Molecular Dynamics for Cascade (CMDC): Molecular dynamics simulation of cascades for realistic ion energies Crocombette, Jean-Paul Computational Materials Science, Vol. 147 https://doi.org/10.1016/j.commatsci.2018.02.008	journal	May 2018
The development of grain-face porosity in irradiated oxide fuel White, R. J. Journal of Nuclear Materials, Vol. 325, Issue 1 https://doi.org/10.1016/j.jnucmat.2003.10.008	journal	February 2004
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
Characterization of self-damaged (U,Pu)N fuel used in the NIMPHE program Carvajal-Nunez, Ursula; Prieur, Damien; Janssen, Arne Journal of Nuclear Materials, Vol. 443, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.07.069	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
Uncertainty and sensitivity analysis of fission gas behavior in engineering-scale fuel modeling Pastore, Giovanni; Swiler, L. P.; Hales, J. D. Journal of Nuclear Materials, Vol. 456 https://doi.org/10.1016/j.jnucmat.2014.09.077	journal	January 2015
Simulation of radiation driven fission gas diffusion in UO2, ThO2 and PuO2 Cooper, M. W. D.; Stanek, C. R.; Turnbull, J. A. Journal of Nuclear Materials, Vol. 481 https://doi.org/10.1016/j.jnucmat.2016.09.013	journal	December 2016
Unit mechanisms of fission gas release: Current understanding and future needs Tonks, Michael; Andersson, David; Devanathan, Ram Journal of Nuclear Materials, Vol. 504 https://doi.org/10.1016/j.jnucmat.2018.03.016	journal	June 2018
Fission gas release from UO2 nuclear fuel: A review Rest, J.; Cooper, M. W. D.; Spino, J. Journal of Nuclear Materials, Vol. 513 https://doi.org/10.1016/j.jnucmat.2018.08.019	journal	January 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
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
Radiation driven diffusion in γU-Mo Beeler, Benjamin; Cooper, Michael W. D.; Mei, Zhi-Gang Journal of Nuclear Materials, Vol. 543 https://doi.org/10.1016/j.jnucmat.2020.152568	journal	January 2021
Improvement of the BISON U 3 Si 2 modeling capabilities based on multiscale developments to modeling fission gas behavior Gamble, K. A.; Pastore, G.; Cooper, M. W. D. Journal of Nuclear Materials, Vol. 555 https://doi.org/10.1016/j.jnucmat.2021.153097	journal	November 2021
Irradiation-enhanced diffusion and diffusion-limited creep in U3Si2 Cooper, M. W. D.; Gamble, K. A.; Capolungo, L. Journal of Nuclear Materials, Vol. 555 https://doi.org/10.1016/j.jnucmat.2021.153129	journal	November 2021
Development and application of a uranium mononitride (UN) potential: Thermomechanical properties and Xe diffusion Kocevski, Vancho; Cooper, Michael W. D.; Claisse, Antoine J. Journal of Nuclear Materials, Vol. 562 https://doi.org/10.1016/j.jnucmat.2022.153553	journal	April 2022
Simulations of self- and Xe diffusivity in uranium mononitride including chemistry and irradiation effects Cooper, M. W. D.; Rizk, J.; Matthews, C. Journal of Nuclear Materials, Vol. 587 https://doi.org/10.1016/j.jnucmat.2023.154685	journal	December 2023
SRIM – The stopping and range of ions in matter (2010) Ziegler, James F.; Ziegler, M. D.; Biersack, J. P. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 268, Issue 11-12 https://doi.org/10.1016/j.nimb.2010.02.091	journal	June 2010
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
The Structures of the Carbides, Nitrides and Oxides of Uranium ¹ Rundle, R. E.; Baenziger, N. C.; Wilson, A. S. Journal of the American Chemical Society, Vol. 70, Issue 1 https://doi.org/10.1021/ja01181a029	journal	January 1948
Improving atomic displacement and replacement calculations with physically realistic damage models Nordlund, Kai; Zinkle, Steven J.; Sand, Andrea E. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-03415-5	journal	March 2018
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
Including the effects of electronic stopping and electron–ion interactions in radiation damage simulations Duffy, D. M.; Rutherford, A. M. Journal of Physics: Condensed Matter, Vol. 19, Issue 1 https://doi.org/10.1088/0953-8984/19/1/016207	journal	December 2006
The effect of electron–ion interactions on radiation damage simulations Rutherford, A. M.; Duffy, D. M. Journal of Physics: Condensed Matter, Vol. 19, Issue 49 https://doi.org/10.1088/0953-8984/19/49/496201	journal	November 2007
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
Impact of Accident-Tolerant Fuels and Claddings on the Overall Fuel Cycle: A Preliminary Systems Analysis Youinou, Gilles J.; Sen, R. Sonat Nuclear Technology, Vol. 188, Issue 2 https://doi.org/10.13182/NT14-22	journal	November 2014
The Sodium-Bonding Pin Concept for Advanced Fuels Part I: Swelling of Carbide Fuel up to 12% Burnup Colin, Michel; Coquerelle, Michel; Ray, Ian L. F. Nuclear Technology, Vol. 63, Issue 3 https://doi.org/10.13182/NT83-A33271	journal	December 1983
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

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