Effects of Zr doping on the surface energy and surface structure of UO2: Atomistic simulations
| Autor: | Chongsheng Long, Yi Zhao, Hongxing Xiao, Tianguo Wei, Xiaofeng Tian, Wen Gao, Hongsheng Chen |
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| Rok vydání: | 2015 |
| Předmět: |
Surface (mathematics)
Miller index Materials science Uranium dioxide Doping Analytical chemistry General Physics and Astronomy Surfaces and Interfaces General Chemistry Crystal structure Condensed Matter Physics Surface energy Surfaces Coatings and Films chemistry.chemical_compound Crystallography Molecular dynamics chemistry Layer (electronics) |
| Zdroj: | Applied Surface Science. 351:517-523 |
| ISSN: | 0169-4332 |
| Popis: | A shell-core model is applied to investigate the effects of Zr doping on the surface energies and surface structures of the three low Miller index surfaces in UO 2 using the molecular dynamics (MD) technique. The surface energies and atomic structures of the Zr-doped and undoped UO 2 (1 0 0), (1 1 0) and (1 1 1) surfaces are compared. Simulation results indicate that (i) the surface energy of (U 1− y Zr y )O 2 depend on the crystallographic orientation, as well as of undoped UO 2 . The (1 0 0) surface exhibits the highest surface energy, followed by the (1 1 0) surface, and the (1 1 1) surface; (ii) Zr doping will significantly increase the surface energy of UO 2 by approximately 20% on (1 0 0) surface, 10% on (1 1 0) surface and 15% on (1 1 1) surface with the ZrO 2 contents ranging from 0 to 12.5 mol%, respectively; (iii) the surface energies of the three low Miller index surfaces decrease with increasing temperature both in undoped UO 2 and in (U 1− y Zr y )O 2 ; (iv) the addition of Zr induces a severe distortion of the (U 1− y Zr y )O 2 surface structure, and the outermost top layer exhibits the strongest rumpling; (v) the considerable reconstructions can be observed in the two top layers of Zr-doped and undoped UO 2 surfaces when the temperature is elevated to 900–1500 K. |
| Databáze: | OpenAIRE |
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