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• W1976262912 abstract "Using density functional theory, we examine a recently discovered structure for di-interstitial oxygen clusters in ${text{UO}}_{2+x}$ in which three oxygen ions share one lattice site. This di-interstitial cluster exhibits a fast diffusion pathway; the migration barrier for these clusters is approximately half of that for mono-interstitials. Using kinetic Monte Carlo, we calculate the diffusivity of oxygen with and without the di-interstitial mechanism as a function of $x$ and find that oxygen transport is significantly increased for higher values of $x$ when the di-interstitial mechanism is included, agreeing much more closely with experimental data. These results emphasize the importance of clustering phenomena in ${text{UO}}_{2+x}$ and have implications for the evolution of ${text{UO}}_{2+x}$." @default.
• W1976262912 created "2016-06-24" @default.
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• W1976262912 date "2009-08-10" @default.
• W1976262912 modified "2023-09-25" @default.
• W1976262912 title "Role of di-interstitial clusters in oxygen transport in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>UO</mml:mtext></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>from first principles" @default.
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• W1976262912 doi "https://doi.org/10.1103/physrevb.80.060101" @default.
• W1976262912 hasPublicationYear "2009" @default.
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