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Chin. Phys. B, 2018, Vol. 27(9): 097303    DOI: 10.1088/1674-1056/27/9/097303
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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
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.

Keywords:  interface      uranium      aluminum      density functional theory  
Received:  15 March 2018      Revised:  22 June 2018      Accepted manuscript online: 
PACS:  73.20.-r (Electron states at surfaces and interfaces)  
  68.55.Ln (Defects and impurities: doping, implantation, distribution, concentration, etc.)  
  73.20.Hb (Impurity and defect levels; energy states of adsorbed species)  
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

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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