Modification of UO 2 crystal morphologies through hydroxylation

Atomic scale computer simulation is used to predict the surface energies of UO 2, subject to different hydroxide coverages. It was found that the {1 1 1} surface dominates dry UO 2, resulting in an octahedral morphology. However, the {1 0 0} surfaces were strongly stabilized by hydroxylation relativ...

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Published inSurface science Vol. 490; no. 3; pp. 415 - 420
Main Authors Abramowski, M, Redfern, S.E, Grimes, R.W, Owens, S
Format Journal Article
LanguageEnglish
Published Elsevier B.V 2001
Subjects
Computer simulations
Single crystal surfaces
Surface defects
Surface structure, morphology, roughness, and topography
Uranium oxide
Computer simulations
Surface defects
Single crystal surfaces
Surface structure, morphology, roughness, and topography
Uranium oxide
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Summary:Atomic scale computer simulation is used to predict the surface energies of UO 2, subject to different hydroxide coverages. It was found that the {1 1 1} surface dominates dry UO 2, resulting in an octahedral morphology. However, the {1 0 0} surfaces were strongly stabilized by hydroxylation relative to the {1 1 1} surfaces. Consequently, even a modest hydroxylation of 30% substantially truncates the octahedron crystal morphology, and a fully cubic morphology is predicted at 80% hydroxide coverage.
ISSN:0039-6028
1879-2758
DOI:10.1016/S0039-6028(01)01368-1