期刊
SURFACE SCIENCE
卷 490, 期 3, 页码 415-420出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0039-6028(01)01368-1
关键词
computer simulations; surface structure, morphology, roughness and topography; uranium oxide; single crystal surfaces; surface defects
Atomic scale computer simulation is used to predict the surface energies Of UO2, subject to different hydroxide coverages. It was found that the {111} surface dominates dry UO2, resulting in an octahedral morphology. However, the {100} surfaces were strongly stabilized by hydroxylation relative to the {111} 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. (C) 2001 Elsevier Science B.V. All rights reserved.
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