Multiscale simulation of xenon diffusion and grain boundary segregation in UO₂
Abstract
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.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Idaho National Lab. (INL), Idaho Falls, ID (United States)
- Publication Date:
- Research Org.:
- Idaho National Laboratory (INL), Idaho Falls, ID (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Nuclear Energy (NE); USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1193643
- Alternate Identifier(s):
- OSTI ID: 1246596; OSTI ID: 1321752
- Report Number(s):
- INL/JOU-15-35649; LA-UR-14-29110
Journal ID: ISSN 0022-3115; PII: S0022311515001658; TRN: US1500531
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Nuclear Materials
- Additional Journal Information:
- Journal Volume: 462; Journal Issue: C; Journal ID: ISSN 0022-3115
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS
Citation Formats
Andersson, David A., Tonks, Michael R., Casillas, Luis, Vyas, Shyam, Nerikar, Pankaj, Uberuaga, Blas P., and Stanek, Christopher R. Multiscale simulation of xenon diffusion and grain boundary segregation in UO₂. United States: N. p., 2015.
Web. doi:10.1016/j.jnucmat.2015.03.019.
Andersson, David A., Tonks, Michael R., Casillas, Luis, Vyas, Shyam, Nerikar, Pankaj, Uberuaga, Blas P., & Stanek, Christopher R. Multiscale simulation of xenon diffusion and grain boundary segregation in UO₂. United States. https://doi.org/10.1016/j.jnucmat.2015.03.019
Andersson, David A., Tonks, Michael R., Casillas, Luis, Vyas, Shyam, Nerikar, Pankaj, Uberuaga, Blas P., and Stanek, Christopher R. Wed .
"Multiscale simulation of xenon diffusion and grain boundary segregation in UO₂". United States. https://doi.org/10.1016/j.jnucmat.2015.03.019. https://www.osti.gov/servlets/purl/1193643.
@article{osti_1193643,
title = {Multiscale simulation of xenon diffusion and grain boundary segregation in UO₂},
author = {Andersson, David A. and Tonks, Michael R. and Casillas, Luis and Vyas, Shyam and Nerikar, Pankaj and Uberuaga, Blas P. and Stanek, Christopher R.},
abstractNote = {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.},
doi = {10.1016/j.jnucmat.2015.03.019},
journal = {Journal of Nuclear Materials},
number = C,
volume = 462,
place = {United States},
year = {Wed Jul 01 00:00:00 EDT 2015},
month = {Wed Jul 01 00:00:00 EDT 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 27 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
A Calculation on the Migration of Fission Gas in Material Exhibiting Precipitation and Re-solution of Gas Atoms Under Irradiation
journal, August 1969
- Speight, M. V.
- Nuclear Science and Engineering, Vol. 37, Issue 2
Diffusion theory of fission gas migration in irradiated nuclear fuel UO2
journal, October 1985
- Forsberg, K.; Massih, A. R.
- Journal of Nuclear Materials, Vol. 135, Issue 2-3
Fission gas release under time-varying conditions
journal, January 1985
- Forsberg, K.; Massih, A. R.
- Journal of Nuclear Materials, Vol. 127, Issue 2-3
Kinetics of fission product gas release during grain growth
journal, March 2007
- Forsberg, K.; Massih, A. R.
- Modelling and Simulation in Materials Science and Engineering, Vol. 15, Issue 3
FRAPCON-3: Modifications to fuel rod material properties and performance models for high-burnup application
report, December 1997
- Lanning, D. D.; Beyer, C. E.; Painter, C. L.
The diffusion coefficients of gaseous and volatile species during the irradiation of uranium dioxide
journal, June 1982
- Turnbull, J. A.; Friskney, C. A.; Findlay, J. R.
- Journal of Nuclear Materials, Vol. 107, Issue 2-3
Gas release mechanisms in UO 2 —a critical review
journal, January 1980
- Matzke, H. J.
- Radiation Effects, Vol. 53, Issue 3-4
A new fission-gas release model
journal, August 1983
- White, R. J.; Tucker, M. O.
- Journal of Nuclear Materials, Vol. 118, Issue 1
Phase-field modeling of gas bubbles and thermal conductivity evolution in nuclear fuels
journal, July 2009
- Hu, Shenyang; Henager, Charles H.; Heinisch, Howard L.
- Journal of Nuclear Materials, Vol. 392, Issue 2
Phase-field simulation of void migration in a temperature gradient
journal, May 2010
- Hu, S. Y.; Henager Jr., C. H.
- Acta Materialia, Vol. 58, Issue 9
Phase-field modeling of void migration and growth kinetics in materials under irradiation and temperature field
journal, December 2010
- Li, Yulan; Hu, Shenyang; Sun, Xin
- Journal of Nuclear Materials, Vol. 407, Issue 2
Phase-field simulation of irradiated metals
journal, January 2011
- Millett, Paul C.; El-Azab, Anter; Rokkam, Srujan
- Computational Materials Science, Vol. 50, Issue 3
Phase-field simulation of irradiated metals
journal, January 2011
- Millett, Paul C.; El-Azab, Anter; Wolf, Dieter
- Computational Materials Science, Vol. 50, Issue 3
Application of phase-field modeling to irradiation effects in materials
journal, June 2011
- Millett, Paul C.; Tonks, Michael
- Current Opinion in Solid State and Materials Science, Vol. 15, Issue 3
An advanced model for intragranular bubble diffusivity in irradiated UO2 fuel
journal, May 2008
- Veshchunov, M. S.; Shestak, V. E.
- Journal of Nuclear Materials, Vol. 376, Issue 2
Development of the mechanistic code MFPR for modelling fission-product release from irradiated UO2 fuel
journal, January 2006
- Veshchunov, M. S.; Ozrin, V. D.; Shestak, V. E.
- Nuclear Engineering and Design, Vol. 236, Issue 2
Mechanistic modelling of urania fuel evolution and fission product migration during irradiation and heating
journal, May 2007
- Veshchunov, M. S.; Dubourg, R.; Ozrin, V. D.
- Journal of Nuclear Materials, Vol. 362, Issue 2-3
On the theory of fission gas bubble evolution in irradiated UO2 fuel
journal, January 2000
- Veshchunov, M. S.
- Journal of Nuclear Materials, Vol. 277, Issue 1
MARGARET: A comprehensive code for the description of fission gas behavior
journal, June 2011
- Noirot, L.
- Nuclear Engineering and Design, Vol. 241, Issue 6
Mechanism for transient migration of xenon in UO2
journal, April 2011
- Liu, X. -Y.; Uberuaga, B. P.; Andersson, D. A.
- Applied Physics Letters, Vol. 98, Issue 15
U and Xe transport in UO : Density functional theory calculations
journal, August 2011
- Andersson, D. A.; Uberuaga, B. P.; Nerikar, P. V.
- Physical Review B, Vol. 84, Issue 5
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
journal, August 2014
- Andersson, D. A.; Garcia, P.; Liu, X. -Y.
- Journal of Nuclear Materials, Vol. 451, Issue 1-3
First-principles study of noble gas impurities and defects in UO
journal, October 2011
- Thompson, Alexander E.; Wolverton, C.
- Physical Review B, Vol. 84, Issue 13
Pathway and energetics of xenon migration in uranium dioxide
journal, March 2013
- Thompson, Alexander E.; Wolverton, C.
- Physical Review B, Vol. 87, Issue 10
Fission Gas Diffusion in Uranium Dioxide
journal, December 1978
- Catlow, C. R. A.
- Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 364, Issue 1719
Diffusion of Xe in UO2
journal, January 1990
- Ball, Richard G. J.; Grimes, Robin W.
- Journal of the Chemical Society, Faraday Transactions, Vol. 86, Issue 8
On the solution and migration of single Xe atoms in uranium dioxide – An interatomic potentials study
journal, October 2010
- Govers, K.; Lemehov, S. E.; Verwerft, M.
- Journal of Nuclear Materials, Vol. 405, Issue 3
Free energy of Xe incorporation at point defects and in nanovoids and bubbles in
journal, April 2012
- Murphy, S. T.; Chartier, A.; Van Brutzel, L.
- Physical Review B, Vol. 85, Issue 14
Ab initio energetics of some fission products (Kr, I, Cs, Sr and He) in uranium dioxide
journal, September 2002
- Crocombette, Jean-Paul
- Journal of Nuclear Materials, Vol. 305, Issue 1
Ab initio modeling of the behavior of helium and xenon in actinide dioxide nuclear fuels
journal, June 2006
- Freyss, M.; Vergnet, N.; Petit, T.
- Journal of Nuclear Materials, Vol. 352, Issue 1-3
Thermodynamics of fission products in dispersion fuel designs – First-principles modeling of defect behavior in bulk and at interfaces
journal, October 2010
- 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
A molecular dynamics study of radiation induced diffusion in uranium dioxide
journal, March 2009
- Martin, G.; Maillard, S.; Brutzel, L. Van
- Journal of Nuclear Materials, Vol. 385, Issue 2
Atomic diffusion mechanism of Xe in UO2
journal, August 2008
- Yun, Younsuk; Kim, Hanchul; Kim, Heemoon
- Journal of Nuclear Materials, Vol. 378, Issue 1
First-principles theory for helium and xenon diffusion in uranium dioxide
journal, March 2009
- Yun, Younsuk; Eriksson, Olle; Oppeneer, Peter M.
- Journal of Nuclear Materials, Vol. 385, Issue 2
Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations
journal, September 2010
- Geng, Hua Y.; Chen, Ying; Kaneta, Yasunori
- Physical Review B, Vol. 82, Issue 9
Segregation of xenon to dislocations and grain boundaries in uranium dioxide
journal, November 2011
- Nerikar, P. V.; Parfitt, D. C.; Casillas Trujillo, L. A.
- Physical Review B, Vol. 84, Issue 17
First-principles calculations of uranium diffusion in uranium dioxide
journal, July 2012
- Dorado, Boris; Andersson, David A.; Stanek, Christopher R.
- Physical Review B, Vol. 86, Issue 3
An object-oriented finite element framework for multiphysics phase field simulations
journal, January 2012
- Tonks, Michael R.; Gaston, Derek; Millett, Paul C.
- Computational Materials Science, Vol. 51, Issue 1
A coupling methodology for mesoscale-informed nuclear fuel performance codes
journal, October 2010
- Tonks, Michael; Gaston, Derek; Permann, Cody
- Nuclear Engineering and Design, Vol. 240, Issue 10
First-principles calculation and experimental study of oxygen diffusion in uranium dioxide
journal, January 2011
- Dorado, Boris; Garcia, Philippe; Carlot, Gaëlle
- Physical Review B, Vol. 83, Issue 3
Role of di-interstitial clusters in oxygen transport in from first principles
journal, August 2009
- Andersson, D. A.; Watanabe, T.; Deo, C.
- Physical Review B, Vol. 80, Issue 6
Stability and migration of large oxygen clusters in UO 2+ x : Density functional theory calculations
journal, June 2012
- Andersson, D. A.; Espinosa-Faller, F. J.; Uberuaga, B. P.
- The Journal of Chemical Physics, Vol. 136, Issue 23
Effect of stoichiometry on diffusion of xenon in UO2
journal, March 1972
- Miekeley, W.; Felix, F. W.
- Journal of Nuclear Materials, Vol. 42, Issue 3
Grain Boundaries in Uranium Dioxide: Scanning Electron Microscopy Experiments and Atomistic Simulations: Grain Boundaries in Uranium Dioxide
journal, January 2011
- Nerikar, Pankaj V.; Rudman, Karin; Desai, Tapan G.
- Journal of the American Ceramic Society, Vol. 94, Issue 6
Thermodynamics of fission products in UO 2 ± x
journal, October 2009
- Nerikar, P. V.; Liu, X-Y; Uberuaga, B. P.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 43
The role of charge and ionic radius on fission product segregation to a model UO 2 grain boundary
journal, April 2013
- Hong, Minki; Uberuaga, Blas P.; Phillpot, Simon R.
- Journal of Applied Physics, Vol. 113, Issue 13
Intrinsic electrostatic effects in nanostructured ceramics
journal, February 2010
- Nerikar, P.; Stanek, C. R.; Phillpot, S. R.
- Physical Review B, Vol. 81, Issue 6
Quantitative analysis of grain boundary properties in a generalized phase field model for grain growth in anisotropic systems
journal, July 2008
- Moelans, N.; Blanpain, B.; Wollants, P.
- Physical Review B, Vol. 78, Issue 2
Works referencing / citing this record:
Recent trends and open questions in grain boundary segregation
journal, July 2018
- Lejček, Pavel; Všianská, Monika; Šob, Mojmír
- Journal of Materials Research, Vol. 33, Issue 18
Unit mechanisms of fission gas release: Current understanding and future needs
journal, June 2018
- Tonks, Michael; Andersson, David; Devanathan, Ram
- Journal of Nuclear Materials, Vol. 504
Modeling intra-granular fission gas bubble evolution and coarsening in uranium dioxide during in-pile transients
journal, September 2020
- Barani, T.; Pastore, G.; Magni, A.
- Journal of Nuclear Materials, Vol. 538