Multiscale modeling of thermal conductivity of high burnup structures in UO2 fuels

Bai, Xian -Ming; Tonks, Michael R.; Zhang, Yongfeng; Hales, Jason D.

doi:10.1016/j.jnucmat.2015.12.028

Multiscale modeling of thermal conductivity of high burnup structures in UO₂ fuels

Journal Article · Tue Dec 22 00:00:00 EST 2015 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2015.12.028· OSTI ID:1252217

Bai, Xian -Ming ^[1]; Tonks, Michael R. ^[2]; Zhang, Yongfeng ^[1]; Hales, Jason D. ^[1]

Idaho National Lab. (INL), Idaho Falls, ID (United States)
Idaho National Lab. (INL), Idaho Falls, ID (United States); Pennsylvania State Univ., University Park, PA (United States)

The high burnup structure forming at the rim region in UO₂ based nuclear fuel pellets has interesting physical properties such as improved thermal conductivity, even though it contains a high density of grain boundaries and micron-size gas bubbles. To understand this counterintuitive phenomenon, mesoscale heat conduction simulations with inputs from atomistic simulations and experiments were conducted to study the thermal conductivities of a small-grain high burnup microstructure and two large-grain unrestructured microstructures. We concluded that the phonon scattering effects caused by small point defects such as dispersed Xe atoms in the grain interior must be included in order to correctly predict the thermal transport properties of these microstructures. In extreme cases, even a small concentration of dispersed Xe atoms such as 10^-5 can result in a lower thermal conductivity in the large-grain unrestructured microstructures than in the small-grain high burnup structure. The high-density grain boundaries in a high burnup structure act as defect sinks and can reduce the concentration of point defects in its grain interior and improve its thermal conductivity in comparison with its large-grain counterparts. Furthermore, an analytical model was developed to describe the thermal conductivity at different concentrations of dispersed Xe, bubble porosities, and grain sizes. Upon calibration, the model is robust and agrees well with independent heat conduction modeling over a wide range of microstructural parameters.

View Accepted Manuscript (DOE)

Research Organization:: Idaho National Laboratory, Idaho Falls, ID (United States)

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

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 1252217

Alternate ID(s):: OSTI ID: 1359398
OSTI ID: 22590250

Report Number(s):: INL/JOU--15-36798; PII: S0022311515303974

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Journal Issue: C Vol. 470; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (36)

Critical assessment of UO2 classical potentials for thermal conductivity calculations Chernatynskiy, Aleksandr; Flint, Charles; Sinnott, Susan B. Journal of Materials Science, Vol. 47, Issue 21 https://doi.org/10.1007/s10853-011-6230-0	journal	January 2012
Using Coupled Mesoscale Experiments and Simulations to Investigate High Burn-Up Oxide Fuel Thermal Conductivity Teague, Melissa C.; Fromm, Bradley S.; Tonks, Michael R. JOM, Vol. 66, Issue 12 https://doi.org/10.1007/s11837-014-1160-3	journal	October 2014
A microscopic theory for antiphase boundary motion and its application to antiphase domain coarsening Allen, Samuel M.; Cahn, John W. Acta Metallurgica, Vol. 27, Issue 6 https://doi.org/10.1016/0001-6160(79)90196-2	journal	June 1979
Conductivity bounds for porous nuclear fuels Nikolopoulos, P.; Ondracek, G. Journal of Nuclear Materials, Vol. 114, Issue 2-3 https://doi.org/10.1016/0022-3115(83)90261-1	journal	February 1983
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
Performance of oxide nuclear fuel in water-cooled power reactors Stehle, H. Journal of Nuclear Materials, Vol. 153 https://doi.org/10.1016/0022-3115(88)90187-0	journal	April 1988
Using the finite element method to compute the influence of complex porosity and inclusion structures on the thermal and electrical conductivity Bakker, K. International Journal of Heat and Mass Transfer, Vol. 40, Issue 15 https://doi.org/10.1016/S0017-9310(97)00017-3	journal	October 1997
EPMA and SEM of fuel samples from PWR rods with an average burn-up of around 100 MWd/kgHM Manzel, R.; Walker, C. T. Journal of Nuclear Materials, Vol. 301, Issue 2-3 https://doi.org/10.1016/S0022-3115(01)00753-X	journal	March 2002
Room-temperature microindentation behaviour of LWR-fuels, part 1: fuel microhardness Spino, J.; Cobos-Sabate, J.; Rousseau, F. Journal of Nuclear Materials, Vol. 322, Issue 2-3 https://doi.org/10.1016/S0022-3115(03)00328-3	journal	November 2003
Thermophysical properties of uranium dioxide Fink, J. K. Journal of Nuclear Materials, Vol. 279, Issue 1 https://doi.org/10.1016/S0022-3115(99)00273-1	journal	March 2000
Interfacial thermal resistance in nanocrystalline yttria-stabilized zirconia Yang, Ho-Soon; Bai, G. -R.; Thompson, L. J. Acta Materialia, Vol. 50, Issue 9 https://doi.org/10.1016/S1359-6454(02)00057-5	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
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
Asymptotic expansion homogenization for multiscale nuclear fuel analysis Hales, J. D.; Tonks, M. R.; Chockalingam, K. Computational Materials Science, Vol. 99 https://doi.org/10.1016/j.commatsci.2014.12.039	journal	March 2015
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
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
Detailed characterisations of high burn-up structures in oxide fuels Noirot, J.; Desgranges, L.; Lamontagne, J. Journal of Nuclear Materials, Vol. 372, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2007.04.037	journal	January 2008
Fission product release and microstructure changes during laboratory annealing of a very high burn-up fuel specimen Hiernaut, J. -P.; Wiss, T.; Colle, J. -Y. Journal of Nuclear Materials, Vol. 377, Issue 2 https://doi.org/10.1016/j.jnucmat.2008.03.006	journal	July 2008
Meso-scale modeling of the influence of intergranular gas bubbles on effective thermal conductivity Millett, Paul C.; Tonks, Michael Journal of Nuclear Materials, Vol. 412, Issue 3 https://doi.org/10.1016/j.jnucmat.2011.02.040	journal	May 2011
Effects of intergranular gas bubbles on thermal conductivity Chockalingam, K.; Millett, Paul C.; Tonks, M. R. Journal of Nuclear Materials, Vol. 430, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.06.027	journal	November 2012
Multiscale development of a fission gas thermal conductivity model: Coupling atomic, meso and continuum level simulations Tonks, Michael R.; Millett, Paul C.; Nerikar, Pankaj Journal of Nuclear Materials, Vol. 440, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.05.008	journal	September 2013
Molecular dynamics simulations of grain boundary thermal resistance in UO2 Chen, Tianyi; Chen, Di; Sencer, Bulent H. Journal of Nuclear Materials, Vol. 452, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2014.05.035	journal	September 2014
Effect of pores and He bubbles on the thermal transport properties of UO2 by molecular dynamics simulation Lee, C. -W.; Chernatynskiy, A.; Shukla, P. Journal of Nuclear Materials, Vol. 456 https://doi.org/10.1016/j.jnucmat.2014.09.052	journal	January 2015
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
“Nanoparticle-in-Alloy” Approach to Efficient Thermoelectrics: Silicides in SiGe Mingo, N.; Hauser, D.; Kobayashi, N. P. Nano Letters, Vol. 9, Issue 2 https://doi.org/10.1021/nl8031982	journal	February 2009
The best nanoparticle size distribution for minimum thermal conductivity Zhang, Hang; Minnich, Austin J. Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep08995	journal	March 2015
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
Free Energy of a Nonuniform System. I. Interfacial Free Energy Cahn, John W.; Hilliard, John E. The Journal of Chemical Physics, Vol. 28, Issue 2 https://doi.org/10.1063/1.1744102	journal	February 1958
Phase-field simulation of thermal conductivity in porous polycrystalline microstructures Millett, Paul C.; Wolf, Dieter; Desai, Tapan Journal of Applied Physics, Vol. 104, Issue 3 https://doi.org/10.1063/1.2964116	journal	August 2008
Misorientation dependence of Al ₂ O ₃ grain boundary thermal resistance Tai, Kaiping; Lawrence, Abigail; Harmer, Martin P. Applied Physics Letters, Vol. 102, Issue 3 https://doi.org/10.1063/1.4788688	journal	January 2013
Development of a grain boundary pinning model that considers particle size distribution using the phase field method Tonks, Michael R.; Zhang, Yongfeng; Butterfield, Aaron Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 4 https://doi.org/10.1088/0965-0393/23/4/045009	journal	April 2015
Thermal Conductivity of Nearly Stoichiometric Single-Crystal and Polycrystalline UO ₂ Moore, J. P.; Mcelroy, D. L. Journal of the American Ceramic Society, Vol. 54, Issue 1 https://doi.org/10.1111/j.1151-2916.1971.tb12164.x	journal	January 1971
Thermal Resistance of Grain Boundaries in Alumina Ceramics and Refractories Smith, David S.; Fayette, Sylvain; Grandjean, Sylvie Journal of the American Ceramic Society, Vol. 86, Issue 1 https://doi.org/10.1111/j.1151-2916.2003.tb03285.x	journal	January 2003
Thermal Conductivity in Nanocrystalline Ceria Thin Films Khafizov, Marat; Park, In-Wook; Chernatynskiy, Aleksandr Journal of the American Ceramic Society, Vol. 97, Issue 2 https://doi.org/10.1111/jace.12673	journal	December 2013
Efficient Annealing of Radiation Damage Near Grain Boundaries via Interstitial Emission Bai, X. M.; Voter, A. F.; Hoagland, R. G. Science, Vol. 327, Issue 5973 https://doi.org/10.1126/science.1183723	journal	March 2010
Fundamental aspects of nuclear reactor fuel elements Olander, D. R. https://doi.org/10.2172/7343826	report	January 1976

Cited By (5)

Three-dimensional phase field simulation of intragranular void formation and thermal conductivity in irradiated α-Fe Wang, Yuanyuan; Ding, Jianhua; Chen, Yonggang Journal of Materials Science, Vol. 53, Issue 15 https://doi.org/10.1007/s10853-018-2376-3	journal	May 2018
Oxygen-18 Tracer Measurements of Anion Diffusion in Uranium Dioxide Thin Films Bernhardt, Joseph R.; Han, Xiaochun; Heuser, Brent J. JOM, Vol. 71, Issue 12 https://doi.org/10.1007/s11837-019-03796-y	journal	September 2019
Mesoscale Modeling of High Burn-Up Structure Formation and Evolution in UO2 Abdoelatef, M. Gomaa; Badry, Fergany; Schwen, Daniel JOM, Vol. 71, Issue 12 https://doi.org/10.1007/s11837-019-03830-z	journal	October 2019
An Experimentally Validated Mesoscale Model of Thermal Conductivity of a UO2 and BeO Composite Nuclear Fuel Badry, Fergany; Brito, Ryan; Abdoelatef, M. Gomaa JOM, Vol. 71, Issue 12 https://doi.org/10.1007/s11837-019-03831-y	journal	October 2019
Unified Effect of Dispersed Xe on the Thermal Conductivity of UO2 Predicted by Three Interatomic Potentials Chen, Weiming; Bai, Xian-Ming JOM, Vol. 72, Issue 4 https://doi.org/10.1007/s11837-019-03985-9	journal	January 2020

Similar Records

Mesoscale modeling of restructuring in high burnup UO₂ fuel

Journal Article · Mon Jul 07 20:00:00 EDT 2025 · Computational Materials Science · OSTI ID:2583855

Mesoscale modeling for restructuring and fragmentation in the dark zone of high burnup UO 2

Technical Report · Mon Sep 29 20:00:00 EDT 2025 · OSTI ID:3022411

Rim effect on thermal conductivity in high-burnup UO{sub 2} fuel

Journal Article · Sun Nov 30 23:00:00 EST 1997 · Transactions of the American Nuclear Society · OSTI ID:552370

Related Subjects

36 MATERIALS SCIENCE
computer modeling of microstructural effects on thermal transport in UO2 fuels