Modelling oxygen self-diffusion in UO2 under pressure
Abstract
Access to values for oxygen self-diffusion over a range of temperatures and pressures in UO2 is important to nuclear fuel applications. Here, elastic and expansivity data are used in the framework of a thermodynamic model, the cBΩ model, to derive the oxygen self-diffusion coefficient in UO2 over a range of pressures (0–10 GPa) and temperatures (300–1900 K). Furthermore, the significant reduction in oxygen self-diffusion as a function of increasing hydrostatic pressure, and the associated increase in activation energy, is identified.
- Authors:
-
- Imperial College London, London (United Kingdom); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Imperial College London, London (United Kingdom)
- Coventry Univ., Coventry (United Kingdom)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1296666
- Report Number(s):
- LA-UR-15-26859
Journal ID: ISSN 0167-2738
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Solid State Ionics
- Additional Journal Information:
- Journal Volume: 282; Journal ID: ISSN 0167-2738
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS; UO2; self-diffusion; pressure
Citation Formats
Cooper, Michael William D., Grimes, R. W., Fitzpatrick, M. E., and Chroneos, A. Modelling oxygen self-diffusion in UO2 under pressure. United States: N. p., 2015.
Web. doi:10.1016/j.ssi.2015.09.006.
Cooper, Michael William D., Grimes, R. W., Fitzpatrick, M. E., & Chroneos, A. Modelling oxygen self-diffusion in UO2 under pressure. United States. https://doi.org/10.1016/j.ssi.2015.09.006
Cooper, Michael William D., Grimes, R. W., Fitzpatrick, M. E., and Chroneos, A. Thu .
"Modelling oxygen self-diffusion in UO2 under pressure". United States. https://doi.org/10.1016/j.ssi.2015.09.006. https://www.osti.gov/servlets/purl/1296666.
@article{osti_1296666,
title = {Modelling oxygen self-diffusion in UO2 under pressure},
author = {Cooper, Michael William D. and Grimes, R. W. and Fitzpatrick, M. E. and Chroneos, A.},
abstractNote = {Access to values for oxygen self-diffusion over a range of temperatures and pressures in UO2 is important to nuclear fuel applications. Here, elastic and expansivity data are used in the framework of a thermodynamic model, the cBΩ model, to derive the oxygen self-diffusion coefficient in UO2 over a range of pressures (0–10 GPa) and temperatures (300–1900 K). Furthermore, the significant reduction in oxygen self-diffusion as a function of increasing hydrostatic pressure, and the associated increase in activation energy, is identified.},
doi = {10.1016/j.ssi.2015.09.006},
journal = {Solid State Ionics},
number = ,
volume = 282,
place = {United States},
year = {Thu Oct 22 00:00:00 EDT 2015},
month = {Thu Oct 22 00:00:00 EDT 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Cited by: 43 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:
Thorium Fuel for Nuclear Energy
journal, January 2003
- Kazimi, Mujid
- American Scientist, Vol. 91, Issue 5
Opportunities for Advanced Ceramics and Composites in the Nuclear Sector
journal, June 2013
- Lee, William Edward; Gilbert, Matthew; Murphy, Samuel Thomas
- Journal of the American Ceramic Society, Vol. 96, Issue 7
Comparison of interatomic potentials for UO2. Part I: Static calculations
journal, June 2007
- Govers, K.; Lemehov, S.; Hou, M.
- Journal of Nuclear Materials, Vol. 366, Issue 1-2
Nuclear wasteform materials: Atomistic simulation case studies
journal, October 2013
- Chroneos, A.; Rushton, M. J. D.; Jiang, C.
- Journal of Nuclear Materials, Vol. 441, Issue 1-3
Calculation of the formation entropy of vacancies due to anharmonic effects
journal, April 1977
- Varotsos, P.; Alexopoulos, K.
- Physical Review B, Vol. 15, Issue 8
Estimation of the migration enthalpy and entropy for cation vacancy motion in alkali halides with the NaCl-type structure
journal, February 1977
- Varotsos, P.; Alexopoulos, K.
- Physical Review B, Vol. 15, Issue 4
Comparison of models that interconnect point defect parameters in solids with bulk properties
journal, June 2007
- Varotsos, P.
- Journal of Applied Physics, Vol. 101, Issue 12
Point defect parameters in β-PbF2 revisited
journal, May 2008
- Varotsos, P.
- Solid State Ionics, Vol. 179, Issue 11-12
Calculation of oxygen self-diffusion coefficients in Mg2SiO4 polymorphs and MgSiO3 perovskite based on the compensation law
journal, March 2011
- Zhang, Baohua; Wu, Xiaoping; Zhou, Rulong
- Solid State Ionics, Vol. 186, Issue 1
Application of the cBΩ model to the calculation of diffusion parameters of He in olivine
journal, November 2013
- Vallianatos, F.; Saltas, V.
- Physics and Chemistry of Minerals, Vol. 41, Issue 3
Comment on “LiH as a Li+ and H− ion provider by Khang Hoang, Chris G. Van de Walle, Solid State Ionics 253 (2013) 53”
journal, August 2014
- Skordas, E. S.
- Solid State Ionics, Vol. 261
Modeling self-diffusion in UO2 and ThO2 by connecting point defect parameters with bulk properties
journal, June 2015
- Chroneos, A.; Vovk, R. V.
- Solid State Ionics, Vol. 274
Atomic transport properties in UO2 and mixed oxides (U, Pu)O2
journal, January 1987
- Matzke, Hansjoachim
- Journal of the Chemical Society, Faraday Transactions 2, Vol. 83, Issue 7
DFT + U investigation of charged point defects and clusters in UO 2
journal, July 2014
- Vathonne, Emerson; Wiktor, Julia; Freyss, Michel
- Journal of Physics: Condensed Matter, Vol. 26, Issue 32
A many-body potential approach to modelling the thermomechanical properties of actinide oxides
journal, February 2014
- Cooper, M. W. D.; Rushton, M. J. D.; Grimes, R. W.
- Journal of Physics: Condensed Matter, Vol. 26, Issue 10
Thermophysical properties and oxygen transport in the (U ,Pu1−)O2 lattice
journal, June 2015
- Cooper, M. W. D.; Murphy, S. T.; Rushton, M. J. D.
- Journal of Nuclear Materials, Vol. 461
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
Impact of uniaxial strain and doping on oxygen diffusion in CeO2
journal, August 2014
- Rushton, M. J. D.; Chroneos, A.
- Scientific Reports, Vol. 4, Issue 1
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Effect of high pressure on the fluctuation conductivity and the charge transfer of YBa2Cu3O7−δ single crystals
journal, April 2008
- Vovk, R. V.; Obolenskii, M. A.; Zavgorodniy, A. A.
- Journal of Alloys and Compounds, Vol. 453, Issue 1-2
Effect of strain on the oxygen diffusion in yttria and gadolinia co-doped ceria
journal, January 2013
- Rushton, M. J. D.; Chroneos, A.; Skinner, S. J.
- Solid State Ionics, Vol. 230
Calculation of self-diffusion coefficients in diamond
journal, January 2012
- Zhang, Baohua; Wu, Xiaoping
- Applied Physics Letters, Vol. 100, Issue 5
Calculation of self-diffusion coefficients in iron
journal, January 2014
- Zhang, Baohua
- AIP Advances, Vol. 4, Issue 1
Works referencing / citing this record:
Bulk moduli of PbSxSe1−x, PbSxTe1−x and PbSexTe1−x from the combination of the cBΩ model with the modified Born theory compared to generalized gradient approximation
journal, December 2016
- Sarlis, Nicholas V.; Skordas, Efthimios S.
- Modern Physics Letters B, Vol. 30, Issue 34
Computer modeling investigation of MgV 2 O 4 for Mg-ion batteries
journal, January 2020
- Kuganathan, Navaratnarajah; Davazoglou, Konstantinos; Chroneos, Alexander
- Journal of Applied Physics, Vol. 127, Issue 3
Diffusion and Dopant Activation in Germanium: Insights from Recent Experimental and Theoretical Results
journal, June 2019
- Sgourou, E. N.; Panayiotatos, Y.; Vovk, R. V.
- Applied Sciences, Vol. 9, Issue 12
Atomistic Simulations of the Defect Chemistry and Self-Diffusion of Li-ion in LiAlO2
journal, July 2019
- Kuganathan, N.; Dark, J.; Sgourou, E. N.
- Energies, Vol. 12, Issue 15
A Computational Study of Defects, Li-Ion Migration and Dopants in Li2ZnSiO4 Polymorphs
journal, October 2019
- Perera, Dilki; Ganeshalingam, Sashikesh; Kuganathan, Navaratnarajah
- Crystals, Vol. 9, Issue 11
Defect Chemistry and Na-Ion Diffusion in Na3Fe2(PO4)3 Cathode Material
journal, April 2019
- Kuganathan, Navaratnarajah; Chroneos, Alexander
- Materials, Vol. 12, Issue 8
Defects, Diffusion, and Dopants in Li2Ti6O13: Atomistic Simulation Study
journal, September 2019
- Kuganathan, Navaratnarajah; Ganeshalingam, Sashikesh; Chroneos, Alexander
- Materials, Vol. 12, Issue 18
312 MAX Phases: Elastic Properties and Lithiation
journal, December 2019
- Filippatos, P. P.; Hadi, M. A.; Christopoulos, S. -R. G.
- Materials, Vol. 12, Issue 24
312 MAX Phases: Elastic Properties and Lithiation
journal, December 2019
- Filippatos, P. P.; Hadi, M. A.; Christopoulos, S. -R. G.
- Materials, Vol. 12, Issue 24