Development of Xe and Kr empirical potentials for CeO2, ThO2, UO2 and PuO2, combining DFT with high temperature MD
Abstract
In this study, the development of embedded atom method (EAM) many-body potentials for actinide oxides and associated mixed oxide (MOX) systems has motivated the development of a complementary parameter set for gas-actinide and gas-oxygen interactions. A comprehensive set of density functional theory (DFT) calculations were used to study Xe and Kr incorporation at a number of sites in CeO2, ThO2, UO2 and PuO2. These structures were used to fit a potential, which was used to generate molecular dynamics (MD) configurations incorporating Xe and Kr at 300 K, 1500 K, 3000 K and 5000 K. Subsequent matching to the forces predicted by DFT for these MD configurations was used to refine the potential set. This fitting approach ensured weighted fitting to configurations that are thermodynamically significant over a broad temperature range, while avoiding computationally expensive DFT-MD calculations. The resultant gas potentials were validated against DFT trapping energies and are suitable for simulating combinations of Xe and Kr in solid solutions of CeO2, ThO2, UO2 and PuO2, providing a powerful tool for the atomistic simulation of conventional nuclear reactor fuel UO2 as well as advanced MOX fuels.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Imperial College London, London (United Kingdom)
- Univ. of New South Wales, Sydney, NSW (Australia)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Nuclear Energy (NE)
- OSTI Identifier:
- 1325651
- Alternate Identifier(s):
- OSTI ID: 1306679
- Report Number(s):
- LA-UR-16-22766
Journal ID: ISSN 0953-8984; TRN: US1700096
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. Condensed Matter
- Additional Journal Information:
- Journal Volume: 28; Journal Issue: 40; Journal ID: ISSN 0953-8984
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; molecular dynamics; empirical potentials; atomic interactions; fission gas; nuclear fuel
Citation Formats
Cooper, M. W. D., Kuganathan, N., Burr, P. A., Rushton, M. J. D., Grimes, R. W., Stanek, C. R., and Andersson, D. A. Development of Xe and Kr empirical potentials for CeO2, ThO2, UO2 and PuO2, combining DFT with high temperature MD. United States: N. p., 2016.
Web. doi:10.1088/0953-8984/28/40/405401.
Cooper, M. W. D., Kuganathan, N., Burr, P. A., Rushton, M. J. D., Grimes, R. W., Stanek, C. R., & Andersson, D. A. Development of Xe and Kr empirical potentials for CeO2, ThO2, UO2 and PuO2, combining DFT with high temperature MD. United States. https://doi.org/10.1088/0953-8984/28/40/405401
Cooper, M. W. D., Kuganathan, N., Burr, P. A., Rushton, M. J. D., Grimes, R. W., Stanek, C. R., and Andersson, D. A. Tue .
"Development of Xe and Kr empirical potentials for CeO2, ThO2, UO2 and PuO2, combining DFT with high temperature MD". United States. https://doi.org/10.1088/0953-8984/28/40/405401. https://www.osti.gov/servlets/purl/1325651.
@article{osti_1325651,
title = {Development of Xe and Kr empirical potentials for CeO2, ThO2, UO2 and PuO2, combining DFT with high temperature MD},
author = {Cooper, M. W. D. and Kuganathan, N. and Burr, P. A. and Rushton, M. J. D. and Grimes, R. W. and Stanek, C. R. and Andersson, D. A.},
abstractNote = {In this study, the development of embedded atom method (EAM) many-body potentials for actinide oxides and associated mixed oxide (MOX) systems has motivated the development of a complementary parameter set for gas-actinide and gas-oxygen interactions. A comprehensive set of density functional theory (DFT) calculations were used to study Xe and Kr incorporation at a number of sites in CeO2, ThO2, UO2 and PuO2. These structures were used to fit a potential, which was used to generate molecular dynamics (MD) configurations incorporating Xe and Kr at 300 K, 1500 K, 3000 K and 5000 K. Subsequent matching to the forces predicted by DFT for these MD configurations was used to refine the potential set. This fitting approach ensured weighted fitting to configurations that are thermodynamically significant over a broad temperature range, while avoiding computationally expensive DFT-MD calculations. The resultant gas potentials were validated against DFT trapping energies and are suitable for simulating combinations of Xe and Kr in solid solutions of CeO2, ThO2, UO2 and PuO2, providing a powerful tool for the atomistic simulation of conventional nuclear reactor fuel UO2 as well as advanced MOX fuels.},
doi = {10.1088/0953-8984/28/40/405401},
journal = {Journal of Physics. Condensed Matter},
number = 40,
volume = 28,
place = {United States},
year = {Tue Aug 23 00:00:00 EDT 2016},
month = {Tue Aug 23 00:00:00 EDT 2016}
}
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