S、Cl表面吸附及其对 γ-FeM(111)(M = Cr、Ni、Mn、Mo、Cu、Ce)腐蚀的理论研究

doi:10.11902/1005.4537.2024.052

中国腐蚀与防护学报

2024, Vol. 44

Issue (6): 1566-1572 CSTR: 32134.14.1005.4537.2024.052 DOI: 10.11902/1005.4537.2024.052

研究报告

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S、Cl表面吸附及其对 γ-FeM(111)(M = Cr、Ni、Mn、Mo、Cu、Ce)腐蚀的理论研究

董楠, 秦慰蓉, 韩培德(

)

太原理工大学材料科学与工程学院太原 030024

Theoretical Study in Adsorption Behavior of S and Cl on Surface and its Effect on Corrosion Performance of γ-FeM(111) (M = Cr, Ni, Mn, Mo, Cu, Ce)

DONG Nan, QIN Weirong, HAN Peide(

)

College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China

引用本文:

董楠, 秦慰蓉, 韩培德. S、Cl表面吸附及其对 γ-FeM(111)(M = Cr、Ni、Mn、Mo、Cu、Ce)腐蚀的理论研究[J]. 中国腐蚀与防护学报, 2024, 44(6): 1566-1572.
Nan DONG, Weirong QIN, Peide HAN. Theoretical Study in Adsorption Behavior of S and Cl on Surface and its Effect on Corrosion Performance of γ-FeM(111) (M = Cr, Ni, Mn, Mo, Cu, Ce)[J]. Journal of Chinese Society for Corrosion and protection, 2024, 44(6): 1566-1572.

全文: PDF(5325 KB) HTML

摘要:

采用第一性原理计算方法研究了S、Cl在γ-FeM(111) (M=Cr、Ni、Mn、Mo、Cu、Ce)表面的吸附及其引起的腐蚀，以及拉、压应力对体系表面结构稳定性的影响。计算结果表明：S、Cl在γ-Fe(111)表面最容易吸附于hcp位和fcc位，S和Cl吸附表面的电子功函数降低，耐蚀性能减弱。合金元素Cr、Ni、Mn、Mo、Cu、Ce与γ-Fe(111)构成的表面耐Cl腐蚀；Mo、Cu和Ce可以同步提高γ-Fe(111)表面的抗S、Cl腐蚀能力。压应力作用下，S、Cl吸附的γ-FeM(111) (M = Cr、Ni、Mn、Mo、Cu、Ce)表面的电子功函数增大，而拉应力下使得表面电子功函数减小，S、Cl吸附与拉应力共同作用将大大降低体系的耐蚀性。

关键词 ： γ-Fe, 腐蚀介质, S, Cl, 合金化, 应力, 电子功函数, 第一性原理

Abstract：

The adsorption behavior of S and Cl on γ-FeM(111) (M = Cr, Ni, Mn, Mo, Cu, Ce) surface and its influence on the corrosion performance of the latter, as well as the effect of the applied tensile and compressive stress on the surface stability of the γ-FeM(111) were studied by first principles calculation method. The calculation results show that S and Cl are most easily adsorbed at hcp- and fcc-sites on γ-Fe(111) surface, as a result from this, the electronic work function of S and Cl adsorbed surfaces decreases, accordingly, the corrosion resistance becomes weak for the γ-FeM(111) absorbed with S and Cl. The surface of γ-FeM(111) alloyed with M = Cr, Ni, Mn, Mo, Cu, Ce is resistant to Cl corrosion. Among the alloying elements, Mo, Cu and Ce can synergistically improve the resistance to S and Cl corrosion. Under compressive stress, the electron work function of the γ-FeM(111) (M = Cr, Ni, Mn, Mo, Cu, Ce) surface adsorbed with S and Cl increases, while the electron work function decreases under tensile stress. The joint action of S, Cl and tensile stress greatly reduces the surface corrosion resistance.

Key words： γ-Fe corrosive media S Cl alloying stress electronic work functions first principles calculation

收稿日期: 2024-02-21 32134.14.1005.4537.2024.052

ZTFLH:

TG178

基金资助:山西省自然科学基金(202203021221085)

通讯作者: 韩培德，E-mail: hanpeide@tyut.edu.cn，研究方向为新型金属材料成分优化设计与微观结构表征

Corresponding author: HAN Peide, E-mail: hanpeide@tyut.edu.cn

作者简介: 董楠，女，1988年生，博士，讲师

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https://www.jcscp.org/CN/10.11902/1005.4537.2024.052 或 https://www.jcscp.org/CN/Y2024/V44/I6/1566

图1 γ-Fe(111)表面吸附S、Cl原子不同吸附位点的模型图

表1 S、Cl在γ-Fe(111)表面4种吸附位置处的吸附能及每种吸附位置优化后的结构

图2 S、Cl在γ-Fe (111)表面的电子功函数

图3 合金元素在γ-Fe (111)表面处的偏析能

图4 S、Cl在γ-FeM(111) (M = Cr、Ni、Mn、Mo、Cu、Ce)表面的吸附能

图5 S、Cl在γ-FeM(111)(M = Cr、Ni、Mn、Mo、Cu、Ce)表面的电子功函数

图6 应变对S、Cl在γ-FeM(111) (M = Cr、Ni、Mn、Mo、Cu、Ce)表面电子功函数的影响

图7 不同应变下S在合金化表面的表面电荷密度图

1	Pu E X, Zheng W J, Xiang J Z, et al. Hot working characteristic of superaustenitic stainless steel 254SMO [J]. Acta Metall. Sin.-Engl. Lett., 2014, 27: 313
2	Cui Z Y, Wang L W, Ni H T, et al. Influence of temperature on the electrochemical and passivation behavior of 2507 super duplex stainless steel in simulated desulfurized flue gas condensates [J]. Corros. Sci., 2017, 118: 31
3	Gunay H B, Ghods P, Isgor O B, et al. Characterization of atomic structure of oxide films on carbon steel in simulated concrete pore solutions using EELS [J]. Appl. Surf. Sci., 2013, 274: 195
4	Tavares S S M, Silva V G, Pardal J M, et al. Investigation of stress corrosion cracks in a UNS S32750 super duplex stainless steel [J]. Eng. Fail. Anal., 2013, 35: 88
5	Da Costa A T, De Oliveira M C L, Antunes R A. Interplay between the composition of the passive film and the corrosion resistance of citric acid‐passivated AISI 316L stainless steel [J]. Surf. Interface Anal., 2021, 53: 374
6	Wu S W, Yang T, Cao B X, et al. Multicomponent Ni-rich high-entropy alloy toughened with irregular-shaped precipitates and serrated grain boundaries [J]. Scr. Mater., 2021, 204: 114066
7	Sueptitz R, Uhlemann M, Gebert A, et al. Corrosion, passivation and breakdown of passivity of neodymium [J]. Corros. Sci., 2010, 52: 886
8	Tranchida G, Di Franco F, Santamaria M. Role of molybdenum on the electronic properties of passive films on stainless steels [J]. J. Electrochem. Soc., 2020, 167: 061506
9	Laha K, Kyono J, Shinya N. An advanced creep cavitation resistance Cu-containing 18Cr-12Ni-Nb austenitic stainless steel [J]. Scr. Mater., 2007, 56: 915
10	Kim S M, Kim J S, Kim K T, et al. Effect of Ce addition on secondary phase transformation and mechanical properties of 27Cr-7Ni hyper duplex stainless steels [J]. Mater. Sci. Eng., 2013, 573A: 27
11	Dong F, Wu J G, Huo P. Effect of rare earth element Ce on corrosion-resisting properties of austenite stainless steel 204Cu [J]. Spec. Steel, 2015, 36: 56
11	(董方, 吴建光, 霍普. 稀土元素Ce对204Cu奥氏体不锈钢耐腐蚀性能的影响 [J]. 特殊钢, 2015, 36: 56)
12	Zhang R Z, He J S, Xu S G, et al. The roles of Ce and Mn on solidification behaviors and mechanical properties of 7mo super austenitic stainless steel [J]. J Mater. Res. Technol., 2023, 22: 1238
13	Dou Y P, Han S K, Wang L W, et al. Characterization of the passive properties of 254SMO stainless steel in simulated desulfurized flue gas condensates by electrochemical analysis, XPS and ToF-SIMS [J]. Corros. Sci., 2020, 165: 108405
14	Zhang S C, Li H B, Jiang Z H, et al. Chloride- and sulphate-induced hot corrosion mechanism of super austenitic stainless steel S31254 under dry gas environment [J]. Corros. Sci., 2020, 163: 108295
15	Brewick P T, DeGiorgi V G, Geltmacher A B, et al. Modeling the influence of microstructure on the stress distributions of corrosion pits [J]. Corros. Sci., 2019, 158: 108111
16	Scott P M, Combrade P. General corrosion and stress corrosion cracking of alloy 600 in light water reactor primary coolants [J]. J. Nucl. Mater., 2019, 524: 340
17	Yang J, Zhang Y, Dong N, et al. Segregation behavior of alloying elements at NbC/fcc-Fe interface and effects of boron [J]. Rare Met. Mater. Eng., 2022, 51: 2056
18	Guo G Y, Wang H H. Gradient-corrected density functional calculation of elastic constants of Fe, Co and Ni in bcc, fcc and hcp structures [J]. Chin. J. Phys., 2000, 38: 949
19	Häglund J, Guillerment A F, Grimvall G, et al. Theory of bonding in transition-metal carbides and nitrides [J]. Phys. Rev., 1993, 48B: 11685
20	Lee S J, Lee Y K, Soon A. The austenite/ɛ martensite interface: A first-principles investigation of the fcc Fe(1 1 1)/hcp Fe(0 0 0 1) system [J]. Appl. Surf. Sci., 2012, 258: 9977
21	Han C, Zhang C L, Liu X L, et al. DFT study of the effects of interstitial impurities on the resistance of Cr-doped γ-Fe(111) surface dissolution corrosion [J]. J. Mol. Model., 2015, 21: 206
22	Zhao X X, Tao X M, Mi Y M, et al. The geometry structure and electronic states of chlorine on Cu(111) surface [J]. J. Atom. Mol. Phys., 2009, 26: 150
22	(赵新新, 陶向明, 宓一鸣等. 氯原子在Cu(111)表面的吸附结构和电子态 [J]. 原子与分子物理学报, 2009, 26: 150)
23	Błoński P, Kiejna A, Hafner J. Theoretical study of oxygen adsorption at the Fe(1 1 0) and (1 0 0) surfaces [J]. Surf. Sci., 2005, 590: 88
24	Niu Y N, Dong N, Liu S, et al. Effects of different alloying elements M (M = Fe, Ni, Mn, Si, Mo, Cu, Y) on Cr₂O₃ with Cl: a first-principles study [J]. J. Iron Steel Res. Int., 2021, 28: 613
25	Li D Y, Li W. Electron work function: a parameter sensitive to the adhesion behavior of crystallographic surfaces [J]. Appl. Phys. Lett., 2001, 79: 4337
26	Kong M, Wu J J, Han T R, et al. Corrosion mechanism of T1 phase in Al-Cu-Li alloy: First-principles calculations [J]. Acta Phys. Sin., 2020, 69: 027101
26	(孔敏, 吴静静, 韩天茹等. 第一性原理研究Al-Cu-Li合金中T1相的腐蚀机理 [J]. 物理学报, 2020, 69: 027101)
27	Zhang Y, Ma J Y, Li H B, et al. Improved corrosion resistance of super austenite stainless steel by B-induced nucleation of Laves phase [J]. Corros. Sci., 2023, 213: 110974
28	Kiejna A, Wachowicz E. Segregation of Cr impurities at bcc iron surfaces: First-principles calculations [J]. Phys. Rev., 2008, 78B: 113403
29	Li W, Cai M, Wang Y, et al. Influences of tensile strain and strain rate on the electron work function of metals and alloys [J]. Scr. Mater., 2006, 54: 921

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