skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide

Abstract

Atomistic simulations are performed to study the response of Xe gas bubbles in UO 2 to ionizing fission products through the thermal spike approximation. A portion of the total electronic stopping power (S e) is taken as the thermal spike energy through a ratio variable ζ. The thermal spike energy causes extreme melting within the fission track cylindrical region. Molecular dynamics is employed to quantify the probability of a Xe gas atom to be re-solved (re-dissolved) back into the UO 2 matrix. Subsequently, a re-solution model is developed and parametrized as a function of bubble radius (R), off-centered distance (r), and thermal spike energy (ζS e). The off-centered distance measures the shift of the thermal spike axis from the bubble center. To evaluate the re-solution model, independent fission product yield of U-235 fission due to thermal neutrons (0.0253 eV), taken from the JEFF-3.3 database, is used. The kinetic energy of the fission products is taken from the EXFOR database. Subsequently, the decay of Se over distance for each fission product is simulated. Finally, the evaluated re-solution rate (re-solution probability per second) is presented as a function of bubble radius for a range of ζ.

Authors:
ORCiD logo [1];  [2];  [1]; ORCiD logo [1]; ORCiD logo [2];  [2];  [3]
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE Office of Nuclear Energy (NE)
OSTI Identifier:
1484655
Alternate Identifier(s):
OSTI ID: 1465608; OSTI ID: 1495335
Report Number(s):
[LA-UR-18-24919; PNNL-SA-135027]
[Journal ID: ISSN 0021-8979]
Grant/Contract Number:  
[89233218CNA000001; AC05-76RL01830]
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
[ Journal Volume: 124; Journal Issue: 7]; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; xenon bubble re-solution, re-solution rate model, thermal spike, fission gas, uranium oxides, Molecular Dynamcis

Citation Formats

Setyawan, Wahyu, Cooper, Michael W. D., Roche, Kenneth J., Kurtz, Richard J., Uberuaga, Blas P., Andersson, David A., and Wirth, Brian D. Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide. United States: N. p., 2018. Web. doi:10.1063/1.5042770.
Setyawan, Wahyu, Cooper, Michael W. D., Roche, Kenneth J., Kurtz, Richard J., Uberuaga, Blas P., Andersson, David A., & Wirth, Brian D. Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide. United States. doi:10.1063/1.5042770.
Setyawan, Wahyu, Cooper, Michael W. D., Roche, Kenneth J., Kurtz, Richard J., Uberuaga, Blas P., Andersson, David A., and Wirth, Brian D. Tue . "Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide". United States. doi:10.1063/1.5042770. https://www.osti.gov/servlets/purl/1484655.
@article{osti_1484655,
title = {Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide},
author = {Setyawan, Wahyu and Cooper, Michael W. D. and Roche, Kenneth J. and Kurtz, Richard J. and Uberuaga, Blas P. and Andersson, David A. and Wirth, Brian D.},
abstractNote = {Atomistic simulations are performed to study the response of Xe gas bubbles in UO2 to ionizing fission products through the thermal spike approximation. A portion of the total electronic stopping power (Se) is taken as the thermal spike energy through a ratio variable ζ. The thermal spike energy causes extreme melting within the fission track cylindrical region. Molecular dynamics is employed to quantify the probability of a Xe gas atom to be re-solved (re-dissolved) back into the UO2 matrix. Subsequently, a re-solution model is developed and parametrized as a function of bubble radius (R), off-centered distance (r), and thermal spike energy (ζSe). The off-centered distance measures the shift of the thermal spike axis from the bubble center. To evaluate the re-solution model, independent fission product yield of U-235 fission due to thermal neutrons (0.0253 eV), taken from the JEFF-3.3 database, is used. The kinetic energy of the fission products is taken from the EXFOR database. Subsequently, the decay of Se over distance for each fission product is simulated. Finally, the evaluated re-solution rate (re-solution probability per second) is presented as a function of bubble radius for a range of ζ.},
doi = {10.1063/1.5042770},
journal = {Journal of Applied Physics},
number = [7],
volume = [124],
place = {United States},
year = {2018},
month = {8}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Thermophysical properties and oxygen transport in the (U ,Pu1−)O2 lattice
journal, June 2015


Multidimensional multiphysics simulation of nuclear fuel behavior
journal, April 2012


A new empirical potential for simulating the formation of defects and their mobility in uranium dioxide
journal, January 2003


The re-solution of gas atoms from bubbles during the irradiation of UO2
journal, August 1970


Predicting the probability for fission gas resolution into uranium dioxide
journal, July 2009


Thermophysical and anion diffusion properties of (U x ,Th 1− x )O 2
journal, November 2014

  • 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
  • DOI: 10.1098/rspa.2014.0427

A new UK fission yield evaluation UKFY3.7
journal, January 2017


Atomistic study of stability of xenon nanoclusters in uranium oxide
journal, May 2010


Molecular dynamic simulation of fission fragment induced thermal spikes in UO2: Sputtering and bubble re-solution
journal, April 2010


Molecular dynamics study of Xe bubble re-solution in UO2
journal, January 2012


Fission gas release under time-varying conditions
journal, January 1985


An atomistic modeling of the xenon bubble behavior in the UO2 matrix
journal, January 2014


Electron Microscope Observation of the Fission-Gas Bubble Distribution in UO 2
journal, April 1966


A model for fragment excitation and kinetic energy in nuclear fission
journal, August 2002


Modelling of irradiated UO2 fuel behaviour under transient conditions
journal, June 2013


Modelling intragranular fission gas release in irradiation of sintered LWR UO2 fuel
journal, July 2002


Modeling the influence of bubble pressure on grain boundary separation and fission gas release
journal, September 2014


Fission products stability in uranium dioxide
journal, May 2011


Melting of stoichiometric and hyperstoichiometric uranium dioxide
journal, June 2005


Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Development of the advanced mechanistic fuel performance and safety code using the multi-scale approach
journal, December 2015


The influence of irradiation on the nucleation of gas bubbles in reactor fuels
journal, February 1968


High resolution TEM observation and density estimation of Xe bubbles in high burnup UO2 fuels
journal, May 1998

  • Nogita, K.; Une, K.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 141, Issue 1-4
  • DOI: 10.1016/S0168-583X(98)00040-8

Re-solution of fission gas – A review: Part I. Intragranular bubbles
journal, August 2006


The effect of electron–ion interactions on radiation damage simulations
journal, November 2007


Molecular dynamics simulation of intragranular Xe bubble re-solution in UO2
journal, July 2009


An improved model of fission gas atom transport in irradiated uranium dioxide
journal, April 2018


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
  • DOI: 10.1088/0965-0393/15/3/011

SRIM – The stopping and range of ions in matter (2010)
journal, June 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
  • DOI: 10.1016/j.nimb.2010.02.091

The diffusion coefficients of gaseous and volatile species during the irradiation of uranium dioxide
journal, June 1982


Physics-based modelling of fission gas swelling and release in UO2 applied to integral fuel rod analysis
journal, March 2013


Nuclear-Charge Distribution in Low-Energy Fission
journal, May 1962


Role of Effective Distance in the Fission Mechanism Study by the Double-energy Measurement for Uranium Isotopes
journal, September 1997

  • Baba, Hiroshi; Saito, Tadashi; Takahashi, Naruto
  • Journal of Nuclear Science and Technology, Vol. 34, Issue 9
  • DOI: 10.1080/18811248.1997.9733759

A review of the diffusion coefficient of fission-product rare gases in uranium dioxide
journal, January 1978


The stability of gas bubbles in an irradiation environment
journal, June 1969


A new fission-gas release model
journal, August 1983


Simulation of radiation driven fission gas diffusion in UO2, ThO2 and PuO2
journal, December 2016


On the solution and migration of single Xe atoms in uranium dioxide – An interatomic potentials study
journal, October 2010


Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations
journal, September 2010


Molecular dynamics simulation of the pressure–volume–temperature data of xenon for a nuclear fuel
journal, January 2008


The van der Waals potentials between all the rare gas atoms from He to Rn
journal, March 2003

  • Tang, K. T.; Toennies, J. P.
  • The Journal of Chemical Physics, Vol. 118, Issue 11
  • DOI: 10.1063/1.1543944

Nucleation and growth of intragranular defect and insoluble atom clusters in nuclear oxide fuels
journal, April 2012

  • Garcia, P.; Martin, G.; Sabathier, C.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 277
  • DOI: 10.1016/j.nimb.2011.12.031

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


Pathway and energetics of xenon migration in uranium dioxide
journal, March 2013


A many-body potential approach to modelling the thermomechanical properties of actinide oxides
journal, February 2014


Molecular dynamics with coupling to an external bath
journal, October 1984

  • Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.
  • The Journal of Chemical Physics, Vol. 81, Issue 8
  • DOI: 10.1063/1.448118

Comparison of interatomic potentials for UO2
journal, May 2008


Systematics of nuclear charge distribution in fission the ZP model
journal, March 1980

  • Wahl, A. C.
  • Journal of Radioanalytical Chemistry, Vol. 55, Issue 1
  • DOI: 10.1007/BF02514543

The distribution of intragranular fission gas bubbles in UO2 during irradiation
journal, February 1971


Thermal conductivity and energetic recoils in UO 2 using a many-body potential model
journal, November 2014


Development of Xe and Kr empirical potentials for CeO 2 , ThO 2 , UO 2 and PuO 2 , combining DFT with high temperature MD
journal, August 2016


The development of grain-face porosity in irradiated oxide fuel
journal, February 2004


Transient thermal processes in heavy ion irradiation of crystalline inorganic insulators
journal, May 2000

  • Toulemonde, M.; Dufour, Ch.; Meftah, A.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 166-167
  • DOI: 10.1016/S0168-583X(99)00799-5

Simulation of Pellet-Cladding Interaction with the PLEIADES Fuel Performance Software Environment
journal, May 2013

  • Michel, B.; Nonon, C.; Sercombe, J.
  • Nuclear Technology, Vol. 182, Issue 2
  • DOI: 10.13182/NT13-A16424

On the theory of fission gas bubble evolution in irradiated UO2 fuel
journal, January 2000


High resolution TEM of high burnup UO2 fuel
journal, December 1997


Mise en evidence de boucles de dislocation imparfaites dans des echantillons de bioxyde d'uranium irradies
journal, November 1978


Unit mechanisms of fission gas release: Current understanding and future needs
journal, June 2018


In-pile Xe diffusion coefficient in UO2 determined from the modeling of intragranular bubble growth and destruction under irradiation
journal, March 2008


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
  • DOI: 10.1063/1.3579198

Gas release mechanisms in UO 2 —a critical review
journal, January 1980


Investigation of Inconsistent ENDF/B-VII.1 Independent and Cumulative Fission Product Yields with Proposed Revisions
journal, January 2015


Radiation damage in UO2 by swift heavy ions
journal, February 1997

  • Wiss, T.; Matzke, Hj.; Trautmann, C.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 122, Issue 3
  • DOI: 10.1016/S0168-583X(96)00754-9

On the effect of irradiation-induced resolution in modelling fission gas release in UO 2 LWR fuel
journal, December 2017


Uncertainty and sensitivity analysis of fission gas behavior in engineering-scale fuel modeling
journal, January 2015


A study of xenon aggregates in uranium dioxide using X-ray absorption spectroscopy
journal, June 2006


Including the effects of electronic stopping and electron–ion interactions in radiation damage simulations
journal, December 2006


U and Xe transport in UO 2 ± x : Density functional theory calculations
journal, August 2011


On the behaviour of intragranular fission gas in UO2 fuel
journal, June 2000


Diffusion theory of fission gas migration in irradiated nuclear fuel UO2
journal, October 1985


Thermal spike model in the electronic stopping power regime
journal, March 1993

  • Toulemonde, M.; Paumier, E.; Dufour, C.
  • Radiation Effects and Defects in Solids, Vol. 126, Issue 1-4
  • DOI: 10.1080/10420159308219709