中国物理B ›› 2018, Vol. 27 ›› Issue (9): 97303-097303.doi: 10.1088/1674-1056/27/9/097303
• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇 下一篇
Wenhong Ouyang(欧阳文泓), Wensheng Lai(赖文生), Zhengjun Zhang(张政军)
Wenhong Ouyang(欧阳文泓), Wensheng Lai(赖文生), Zhengjun Zhang(张政军)
摘要:
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.
中图分类号: (Electron states at surfaces and interfaces)