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Modification of UO2 crystal morphologies through hydroxylation |
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| Authors: | M. Abramowski S. E. Redfern R. W. Grimes S. Owens |
| Affiliation: | a Department of Materials Science, Imperial College of Science, Technology and Medicine, Prince Consort Road, London SW7 2BP, UK b Los Alamos National Laboratory, MS K765, Los Alamos, NM 87545, USA c BNFL, Research and Technology, Rutherford House, Risley, Warrington, Cheshire, WA3 6AS, UK |
| Abstract: | Atomic scale computer simulation is used to predict the surface energies of UO2, subject to different hydroxide coverages. It was found that the {1 1 1} surface dominates dry UO2, 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. |
| Keywords: | Computer simulations Surface structure, morphology, roughness, and topography Uranium oxide Single crystal surfaces Surface defects |
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