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

CAS OpenIR > 中科院上海应用物理研究所2011-2018年

	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
发表期刊	JOURNAL OF NUCLEAR MATERIALS
ISSN	0022-3115
卷号	478 页码:295-302
文章类型	期刊论文
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000381644500037
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.sinap.ac.cn/handle/331007/26419
专题	中科院上海应用物理研究所2011-2018年
通讯作者	Ren, CL; Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
推荐引用方式 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.

条目包含的文件
文件名称/大小	文献类型	版本类型	开放类型	使用许可
Adsorption and diffu（2015KB）	期刊论文	作者接受稿	开放获取	CC BY-NC-SA	请求全文