4.7 Article

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

期刊

JOURNAL OF NUCLEAR MATERIALS
卷 478, 期 -, 页码 295-302

出版社

ELSEVIER
DOI: 10.1016/j.jnucmat.2016.06.027

关键词

Ni-based alloy; Initial corrosion mechanism; Fluorine adsorption and diffusion; Density functional theory calculation

资金

  1. Program of International ST Cooperation [2014DFG60230]
  2. strategically Leading Program of the Chinese Academy of Sciences [XDA02040100]
  3. National Natural Science Foundation of China [91326105, 11505266]
  4. Shanghai Municipal Science and Technology Commission [13ZR1448000, 16ZR1443100]

向作者/读者索取更多资源

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.

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