Influence of Nanocrystallization on Adsorption Behavior of Cl- on Fe20Cr Alloy in 0.1 mol/L Cl- Borate Buffer Solution

doi:10.11901/1005.3093.2015.345

Chinese Journal of Materials Research

2016, Vol. 30

Issue (1): 6-9 DOI: 10.11901/1005.3093.2015.345

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Influence of Nanocrystallization on Adsorption Behavior of Cl^- on Fe20Cr Alloy in 0.1 mol/L Cl^- Borate Buffer Solution

ZHANG Bin^1,², LIU Li^2,^**(

), LI Tianshu², LI Ying², LEI Mingkai¹, WANG Fuhui²

1. Dalian University of Technology, Dalian 116024, China
2. Institute of metal research, Chinese Academy of Sciences, Shenyang 110016, China

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ZHANG Bin, LIU Li, LI Tianshu, LI Ying, LEI Mingkai, WANG Fuhui. Influence of Nanocrystallization on Adsorption Behavior of Cl^- on Fe20Cr Alloy in 0.1 mol/L Cl^- Borate Buffer Solution. Chinese Journal of Materials Research, 2016, 30(1): 6-9.

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Abstract

The effect of nanocrystallization on the adsorption of Cl^-on Fe20Cr alloy in [Cl^-] =0.1 mol/L borate buffer solution was investigated by means of X-ray photoelectron spectrum(XPS) and calculations per the first-principles. The results show that the influence of Cr on Cl^- adsorption behavior could be described as the following two aspects : the one, in view of the calculation per the first-principles, is that the adsorption energy decrease with the increasing Cr content at the interface of passive film/alloy, which is conducive to the adsorption of Cl^-; the other is that the Cr enrichment may also facilitate the formation of passivation film, which inhibit the Cl^- adsorption. Nanocrystallization may enhance the diffusivity of Cr, which leads to the enrichment of Cr within the passive film as well as at the interface of passive film/alloy. Thus, nanocrystallization can inhibit the adsorption and the inward migration of Cl^-, and finally enhance the corrosion resistance of the alloy.

Key words: metallic materials nanocrystallization XPS first-principles calculation Fe20Cr alloy Cl- adsorption

Received: 15 June 2015

Fund: *Supported by the National Natural Science Fundation of China Nos. 50801063、51271187 and National Key Basic Research Program No. 2014CB643303.

About author: **To whom correspondence should be addressed, Tel: (024)23925323, E-mail: liliu@imr.ac.cn

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	Bin ZHANG
	Li LIU
	Tianshu LI
	Ying LI
	Mingkai LEI
	Fuhui WANG

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https://www.cjmr.org/EN/10.11901/1005.3093.2015.345 OR https://www.cjmr.org/EN/Y2016/V30/I1/6

Table 1 Chemical compositions of FeCr alloys (%, mass fraction)

Fig.1 Optical micrograph of Fe20Cr alloy

Fig.2 TEM and corresponding electron diffraction pattern of NC thin film

Fig.3 SEM micrograph for cross-section of NC thin film

Fig.4 XRD patterns for CC alloyand NC thin film

Fig.5 Potentiodynamic polarization curves for the CC alloy and NC thin film in 0.15 M B(OH)₃+ 0.075 M Na₂B₄O₇10H₂O+0.1M NaCl solution

Fig.6 Mott-Schottky plots of cast Fe20Crand nanothin film in0.15 M B(OH)₃+ 0.075 M Na₂B₄O₇10H₂O+0.1M NaCl solution

Fig.7 XPS survey of Fe20Cr alloy surface after polarization

Fig.8 Depth profile of Cl_2p on CC alloy and NC thin film by XPS

Fig.9 The depth profile of Cl% on CC alloy and NC thin film by XPS

Table 2 Peak fitting parameters for Fe2p3, Cr2p3 which are used in analysis of XPS

	$C r ox F e ox + C r ox$	$C r 0 + F e 0 Cr + Fe$
Nano thin film	0.949	0.598
Cast alloy	0.813	0.518

Table 3 Cr enrichment in the passive film (Cr_ox/Fe_ox+Cr_ox) and the thickness of the passive film (Fe⁰+Cr⁰/Cr+Fe) as calculated from the Fe2p3 and Cr2p3 XPS spectrums

Fig.10 Fe2p3spectrumand curves fitting on cast alloy and nano thin film after 300 s polarization at 0.2 V

Fig.11 Cr2p3spectrumand curves fitting on cast alloy and nano thin film after 300 s polarization at 0.2 V

Fig.12 Fe (110) (7 atomic layers) with a vacuum layer of 10Å on side view and the diagram of different Cl^- adsorption sites (T: on-top; H: hollow; B: bridge) on top view: the blue spheres represents Fe atom

Surface	Position	E_ads(eV)	$d C l -$ (nm)
(100)	T	-0.48	0.218
	H	-0.48	0.225
	B	-0.67	0.163
(110)	T	-0.27	0.219
	H	-0.73	0.163
	B	-0.30	0.216

Table 4 Adsorption energy (E_ads) and adsorption distance (

d C l -

) for Cl^- adsorbed in T (on-top), H (hollow), B (bridge) sites on Fe(100) and Fe(110) calculated by the first principles calculations

Fig.13 Side (left) and top (right) view of Fe (100) (7 atomic layers, 2 × 2 surfaces) separated by a vacuum layer of 10 Å with Cl^- on the bridge site and the four different Cr substitution sites on the top surface of Fe(100) with 25% Cr. The blue spheres represent Fe atom, the bigger green spheres represent Cl^-

Fig.14 Cr substitute Fe on the top layer (a) with 25% Cr, (b) with 50% Cr, (c) with 75% Cr. The blue spheres represent Fe atom, the yellow spheres represent Cr atom, the bigger green spheres represent Cl^-

	E_t(eV)	$d C l -$ (nm)
25%Cr	-26280.00	0.195
50%Cr	-27878.18	0.191
75%Cr	-29481.56	0.185

Table 5 Effect of Cr content on the interface to the total energy (E_t) and adsorption distance (

d C l -

) for Cl^- adsorbed in B (bridge) sites on Fe(100) calculated by the first principles calculations

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