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
ISSN0022-3115
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
DOI10.1016/j.jnucmat.2016.06.027
收录类别SCI
语种英语
WOS记录号WOS:000381644500037
引用统计
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.
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