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题名: Adsorption and diffusion of fluorine on Cr-doped Ni(111) surface: Fluorine-induced initial corrosion of non-passivated Ni-based alloy
作者: Ren, CL; Han, H; Gong, WB; Wang, CB; Zhang, W; Cheng, C; Huai, P; Zhu, ZY
刊名: JOURNAL OF NUCLEAR MATERIALS
出版日期: 2016
卷号: 478, 页码:295-302
关键词: Ni-based alloy ; Initial corrosion mechanism ; Fluorine adsorption and diffusion ; Density functional theory calculation
DOI: 10.1016/j.jnucmat.2016.06.027
通讯作者: Ren, CL ; Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
文章类型: 期刊论文
英文摘要: Adsorption and diffusion behaviors of fluorine on Cr-doped Ni(111) surface are investigated by using first-principles simulation. It shows that the Cr in the Cr-doped Ni(111) surface serve a trap site for fluorine with adsorption energy 3.52 eV, which is 1.04 eV higher than that on Ni(111) surface. Moreover, the Cr atom is pulled out the surface for 0.41 angstrom after the fluorine adsorption, much higher than that on Ni(111) surface. Further diffusion behaviors analysis confirms the conclusion because the fluorine diffusion from neighbored sites onto the Cr top site is an energy barrierless process. Detailed electronic structure analysis shows that a deeper hybrid state of F 2 p-Cr 3 d indicates a strong F-Cr interaction. The Ni-Cr bond is elongated and weakened due to the new formed FeCr bonding. Our results help to understanding the basic fluorine-induced initial corrosion mechanism for Ni-based alloy in molten salt environment. (C) 2016 Elsevier B.V. All rights reserved.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000381644500037
ISSN号: 0022-3115
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/26419
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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