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- W2947675051 abstract "$mathrm{U}{mathrm{O}}_{2.07}$ was characterized using neutron total scattering in order to elucidate defect morphology in the low oxygen-to-metal regime $(x<0.125$ for $mathrm{U}{mathrm{O}}_{2+x})$. Data were collected at temperatures (600 and 1000 ifmmode^circelsetextdegreefi{}C) coinciding with the single-phase $mathrm{U}{mathrm{O}}_{2+x}$ region of the established phase diagram, and results were compared with data of stoichiometric $mathrm{U}{mathrm{O}}_{2}$ collected at near-identical temperatures. Experimental data were modeled and interpreted using a holistic approach employing a combination of analyses that characterized multiple spatial length scales. Preferential modeling of long-range atomic arrangements with Rietveld refinement suggests the existence of primarily monointerstitials in $mathrm{U}{mathrm{O}}_{2.07}$, whereas preferential modeling of short-range atomic structures with small-box pair distribution function (PDF) refinement indicates the presence of defect clusters in $mathrm{U}{mathrm{O}}_{2.07}$. Simultaneous modeling of multiple length scales using complementary reverse Monte Carlo (RMC) and molecular dynamics (MD) methods confirms that excess oxygen atoms in $mathrm{U}{mathrm{O}}_{2.07}$ exist as small defects, such as monointerstitials and di-interstitials. RMC and MD results agree with diffraction analysis but differ significantly from small-box PDF refinements, which may be related to a lack of intermediate- and long-range structural information gained from the small-box PDF refinement procedure. Employing a combination of analysis methods with varying length-scale sensitivities enabled more accurate assessment of the $mathrm{U}{mathrm{O}}_{2+x}$ defect structure. Our findings provide experimental support for previously predicted di-interstitial defect morphologies in $mathrm{U}{mathrm{O}}_{2+x}$ that highly influence the accurate prediction of bulk physiochemical properties of $mathrm{U}{mathrm{O}}_{2+x}$, such as oxygen diffusivity." @default.
- W2947675051 created "2019-06-07" @default.
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- W2947675051 date "2019-05-31" @default.
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- W2947675051 title "Oxygen point defect accumulation in single-phase <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi mathvariant=normal>U</mml:mi><mml:msub><mml:mi mathvariant=normal>O</mml:mi><mml:mrow><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>" @default.
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- W2947675051 doi "https://doi.org/10.1103/physrevmaterials.3.053611" @default.
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