Development of Xe and Kr empirical potentials for CeO2, ThO2, UO2 and PuO2, combining DFT with high temperature MD

Cooper, M. W. D.; Kuganathan, N.; Burr, P. A.; Rushton, M. J. D.; Grimes, R. W.; Stanek, C. R.; Andersson, D. A.

doi:10.1088/0953-8984/28/40/405401

Title: Development of Xe and Kr empirical potentials for CeO₂, ThO₂, UO₂ and PuO₂, combining DFT with high temperature MD

Journal Article · Tue Aug 23 00:00:00 EDT 2016 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/28/40/405401· OSTI ID:1325651

Cooper, M. W. D. ^[1]; Kuganathan, N. ^[2]; Burr, P. A. ^[3]; Rushton, M. J. D. ^[2]; Grimes, R. W. ^[2]; Stanek, C. R. ^[1]; Andersson, D. A. ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Imperial College London, London (United Kingdom)
Univ. of New South Wales, Sydney, NSW (Australia)

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.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

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

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1325651

Alternate ID(s):: OSTI ID: 1306679

Report Number(s):: LA-UR-16-22766; TRN: US1700096

Journal Information:: Journal of Physics. Condensed Matter, Vol. 28, Issue 40; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 35 works

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Title: Development of Xe and Kr empirical potentials for CeO2, ThO2, UO2 and PuO2, combining DFT with high temperature MD

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Title: Development of Xe and Kr empirical potentials for CeO₂, ThO₂, UO₂ and PuO₂, combining DFT with high temperature MD