Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide

Goyal, Anuj; Phillpot, Simon R.; Subramanian, Gopinath; Andersson, David A.; Stanek, Chris R.; Uberuaga, Blas P.

doi:10.1103/PhysRevB.91.094103

Title: Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide

Journal Article · Tue Mar 03 00:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.094103· OSTI ID:1234916

Goyal, Anuj ^[1]; Phillpot, Simon R. ^[1]; Subramanian, Gopinath ^[2]; Andersson, David A. ^[3]; Stanek, Chris R. ^[3]; Uberuaga, Blas P. ^[3]

Univ. of Florida, Gainesville, FL (United States)
Univ. of Southern Mississippi, Hattiesburg, MS (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

We present a detailed mechanism of, and the effect of homogeneous strains on, the migration of uranium vacancies in UO₂. Vacancy migration pathways and barriers are identified using density functional theory and the effect of uniform strain fields are accounted for using the dipole tensor approach. We report complex migration pathways and noncubic symmetry associated with the uranium vacancy in UO₂ and show that these complexities need to be carefully accounted for to predict the correct diffusion behavior of uranium vacancies. We show that under homogeneous strain fields, only the dipole tensor of the saddle with respect to the minimum is required to correctly predict the change in the energy barrier between the strained and the unstrained case. Diffusivities are computed using kinetic Monte Carlo simulations for both neutral and fully charged state of uranium single and divacancies. We calculate the effect of strain on migration barriers in the temperature range 800–1800 K for both vacancy types. Homogeneous strains as small as 2% have a considerable effect on diffusivity of both single and divacancies of uranium, with the effect of strain being more pronounced for single vacancies than divacancies. In contrast, the response of a given defect to strain is less sensitive to changes in the charge state of the defect. Further, strain leads to anisotropies in the mobility of the vacancy and the degree of anisotropy is very sensitive to the nature of the applied strain field for strain of equal magnitude. Our results indicate that the influence of strain on vacancy diffusivity will be significantly greater when single vacancies dominate the defect structure, such as sintering, while the effects will be much less substantial under irradiation conditions where divacancies dominate.

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: 10-2258; AC52-06NA25396

OSTI ID:: 1234916

Alternate ID(s):: OSTI ID: 1181050

Report Number(s):: LA-UR-15-21366; PRBMDO

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 9; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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Title: Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide

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