CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Ab initio study of H/O trapping and clustering on U/Al interface |
Wenhong Ouyang(欧阳文泓), Wensheng Lai(赖文生), Zhengjun Zhang(张政军) |
Laboratory of Advanced Materials, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China |
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Abstract Al coating on U surfaces is one of the methods to protect U against environmental corrosion. The behaviors of hydrogen and oxygen impurities near the Al/α-U interface have been studied in the density functional theory framework. It turns out that U vacancies tend to segregate to the interface with segregation energies of around 0.5-0.8 eV. The segregated U vacancy can act as a sink for H and O impurities, which is saturated when filled with 8 H or 6 O atoms, respectively. Moreover, the O impurities tend to stay in the Al layer while the H impurities prefer to diffuse into the U lattice, suggesting that the Al coating can play a significant role against oxidation but not against hydrogenation of U.
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Received: 15 March 2018
Revised: 22 June 2018
Accepted manuscript online:
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PACS:
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73.20.-r
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(Electron states at surfaces and interfaces)
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68.55.Ln
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(Defects and impurities: doping, implantation, distribution, concentration, etc.)
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73.20.Hb
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(Impurity and defect levels; energy states of adsorbed species)
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Fund: Project supported by Science Challenge Project of China (Grant No. TZ2016002) and the National Key R&D Program of China (Grant No. 2017YFB0702201). |
Corresponding Authors:
Wensheng Lai
E-mail: wslai@tsinghua.edu.cn
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Cite this article:
Wenhong Ouyang(欧阳文泓), Wensheng Lai(赖文生), Zhengjun Zhang(张政军) Ab initio study of H/O trapping and clustering on U/Al interface 2018 Chin. Phys. B 27 097303
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