Adsorption and diffusion of fluorine on Cr-doped Ni(111) surface: Fluorine-induced initial corrosion of non-passivated Ni-based alloy

doi:10.1016/j.jnucmat.2016.06.027

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	Adsorption and diffusion of fluorine on Cr-doped Ni(111) surface: Fluorine-induced initial corrosion of non-passivated Ni-based alloy
	Ren, CL; Han, H; Gong, WB; Wang, CB; Zhang, W; Cheng, C; Huai, P; Zhu, ZY; Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
	2016
Source Publication	JOURNAL OF NUCLEAR MATERIALS
ISSN	0022-3115
Volume	478 Pages:295-302
Subtype	期刊论文
Abstract	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.
Keyword	Ni-based Alloy Initial Corrosion Mechanism Fluorine Adsorption And Diffusion Density Functional Theory Calculation
DOI	10.1016/j.jnucmat.2016.06.027
Indexed By	SCI
Language	英语
WOS ID	WOS:000381644500037
Citation statistics	Cited Times:10[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.sinap.ac.cn/handle/331007/26419
Collection	中科院上海应用物理研究所2011-2020年
Corresponding Author	Ren, CL; Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
Recommended Citation GB/T 7714	Ren, CL,Han, H,Gong, WB,et al. Adsorption and diffusion of fluorine on Cr-doped Ni(111) surface: Fluorine-induced initial corrosion of non-passivated Ni-based alloy[J]. JOURNAL OF NUCLEAR MATERIALS,2016,478:295-302.
APA	Ren, CL.,Han, H.,Gong, WB.,Wang, CB.,Zhang, W.,...&Huai, P .(2016).Adsorption and diffusion of fluorine on Cr-doped Ni(111) surface: Fluorine-induced initial corrosion of non-passivated Ni-based alloy.JOURNAL OF NUCLEAR MATERIALS,478,295-302.
MLA	Ren, CL,et al."Adsorption and diffusion of fluorine on Cr-doped Ni(111) surface: Fluorine-induced initial corrosion of non-passivated Ni-based alloy".JOURNAL OF NUCLEAR MATERIALS 478(2016):295-302.

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