合金元素对<strong>V(110)</strong>表面<strong>O</strong>吸附影响的第一性原理研究

doi:10.11900/0412.1961.2019.00411

金属学报

2020, Vol. 56

Issue (6): 919-928 DOI: 10.11900/0412.1961.2019.00411

本期目录 | 过刊浏览

合金元素对V(110)表面O吸附影响的第一性原理研究

高翔¹, 张桂凯², 向鑫², 罗丽珠¹, 汪小琳³(

)

^1.表面物理与化学重点实验室江油 621908
^2.中国工程物理研究院材料研究所江油 621907
^3.中国工程物理研究院绵阳 621900

Effects of Alloying Elements on the Adsorption of Oxygen on V(110) Surfaces: A First-Principles Study

GAO Xiang¹, ZHANG Guikai², XIANG Xin², LUO Lizhu¹, WANG Xiaolin³(

)

^1.Science and Technology on Surface Physics and Chemistry Laboratory, Jiangyou 621908, China
^2.Institute of Materials, China Academy of Engineering Physics, Jiangyou 621907, China
^3.China Academy of Engineering Physics, Mianyang 621900, China

引用本文:

高翔, 张桂凯, 向鑫, 罗丽珠, 汪小琳. 合金元素对V(110)表面O吸附影响的第一性原理研究[J]. 金属学报, 2020, 56(6): 919-928.
Xiang GAO, Guikai ZHANG, Xin XIANG, Lizhu LUO, Xiaolin WANG. Effects of Alloying Elements on the Adsorption of Oxygen on V(110) Surfaces: A First-Principles Study[J]. Acta Metall Sin, 2020, 56(6): 919-928.

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摘要:

采用第一性原理方法研究了V(110)表面的氧吸附行为以及Al、Ti、Cr等合金元素的影响，并结合热力学原理构建了钒合金表面氧化相图，分析了钒合金表面氧化的微观机制。结果表明，Al和Ti倾向于在V(110)表面偏析，Cr不会在V(110)表面偏析。在V(110)表面会发生Al和Ti的选择性氧化，而Cr不会发生选择性氧化。对钒合金表面氧化机制的研究结果可以很好地解释钒合金的氧化行为，并可预测V-Al合金的选择性氧化行为，从而为钒合金表面氧化物阻氚涂层的制备提供指导。

关键词 ：第一性原理, V(110)表面, 氧吸附, 表面氧化相图, 氧化物阻氚涂层

Abstract：

The oxygen adsorption behavior of V(110) surfaces and the alloying effects of Al, Ti, Cr are calculated using first-principles method. Then the surface phase diagrams for oxygen adsorption on binary V alloy surfaces are constructed combining with thermodynamics formalism. The microscopic mechanisms for oxidation of V alloy surfaces are analyzed. The calculated results of surface energies indicate that Al and Ti are preferable to be segregated on V(110) surfaces, while Cr is not. The oxygen adsorption behavior indicates that Al and Ti are favored to be oxidized on V(110) surfaces, while Cr is not. In this work, the microscopic oxidation mechanisms of V alloy surfaces have been successfully used to explain the experimental results of oxidation behavior. Moreover, the selective oxidation behavior of V-Al alloys has been predicted, and it would provide guidance for the fabrication of oxide tritium permeation barrier.

Key words： first-principles V(110) surface oxygen adsorption surface phase diagram oxide tritium permeation barrier

收稿日期: 2019-12-02

ZTFLH:

TG17

基金资助:国家自然科学基金项目(11975213);国家磁约束核聚变能发展研究专项项目(2017YFE0300304);国家磁约束核聚变能发展研究专项项目(2018YFE0313100)

作者简介: 高翔，男，1985年生，工程师，博士生

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https://www.ams.org.cn/CN/10.11900/0412.1961.2019.00411 或 https://www.ams.org.cn/CN/Y2020/V56/I6/919

图1 O原子在V(110)表面吸附位置的示意图

图2 O原子在V(110)表面不同位置吸附的结合能

图3 覆盖度为0.25和1 ML时O在V(110)面3f吸附位的差分电荷密度图

图4 0.25和1 ML覆盖度下O吸附在3f位时O和表层V原子的分波态密度

图5 清洁合金化表面的表面能随合金元素化学势的变化图

图6 O在合金化V(110)-X表面的结合能

图7 覆盖度为0.25 ML时，O吸附在V(110)-X表面的差分电荷密度图

图8 覆盖度为0.25 ML时O吸附在V(110)-X表面的分波态密度

图9 O/V(110)-Al、O/V(110)-Ti、O/V(110)-Cr的相对表面能及相对表面能相图

[1]	Muroga T, Chen J M, Chernov V M, et al. Present status of vanadium alloys for fusion applications [J]. J. Nucl. Mater., 2014, 455: 263 doi: 10.1016/j.jnucmat.2014.06.025
[2]	Dolan M D, Kellam M E, McLennan K G, et al. Hydrogen transport properties of several vanadium-based binary alloys [J]. Int. J. Hydrogen Energy, 2013, 38: 9794 doi: 10.1016/j.ijhydene.2013.05.073
[3]	Xiang X, Zhang G K, Wang X L, et al. Review on preparation techniques of FeAl/Al₂O₃ composite tritium permeation barriers [J]. Rare Met. Mater. Eng., 2016, 45: 522
[3]	向鑫, 张桂凯, 汪小琳等. FeAl/Al₂O₃复合阻氚涂层制备技术的研究进展 [J]. 稀有金属材料与工程, 2016, 45: 522
[4]	Zhang G K, Li J, Chen C A, et al. Tritium permeation barrier-aluminized coating prepared by Al-plating and subsequent oxidation process [J]. J. Nucl. Mater., 2011, 417: 1245 doi: 10.1016/j.jnucmat.2010.12.285
[5]	Sasaki T, Yakou T. Features of intermetallic compounds in aluminized steels formed using aluminum foil [J]. Surf. Coat. Technol., 2006, 201: 2131 doi: 10.1016/j.surfcoat.2006.03.018
[6]	Aiello A, Ciampichetti A, Benamati G. An overview on tritium permeation barrier development for WCLL blanket concept [J]. J. Nucl. Mater., 2004, 329-333: 1398 doi: 10.1016/j.jnucmat.2004.04.205
[7]	Wulf S E, Krauss W, Konys J. Comparison of coating processes in the development of aluminum-based barriers for blanket applications [J]. Fusion Eng. Des., 2014, 89: 2368 doi: 10.1016/j.fusengdes.2014.01.078
[8]	Han S L, Li H L, Wang S M, et al. Influence of silicon on hot-dip aluminizing process and subsequent oxidation for preparing hydrogen/tritium permeation barrier [J]. Int. J. Hydrogen Energy, 2010, 35: 2689 doi: 10.1016/j.ijhydene.2009.04.033
[9]	Yang H G, Zhan Q, Zhao W W, et al. Study of an iron-aluminide and alumina tritium barrier coating [J]. J. Nucl. Mater., 2011, 417: 1237 doi: 10.1016/j.jnucmat.2011.03.040
[10]	Zhang G K, Li J, Chen C A, et al. A new preparing method and performances of FeAl/Al₂O₃ tritium permeation barrier [J]. Rare Met. Mater. Eng., 2011, 40: 1120
[10]	张桂凯,李炬, 陈长安等. FeAl/Al₂O₃阻氚层的制备新方法与性能 [J]. 稀有金属材料与工程, 2011, 40: 1120
[11]	Peng X X. Fabrication and characterization of V-Al/Al₂O₃ tritium permeation barrier on V-5Cr-5Ti alloy substrate [D]. Mianyang: China Academy of Engineering Physics, China, 2016
[11]	彭雪星. V-5Cr-5Ti表面V-Al/Al₂O₃阻氚涂层的制备及性能研究 [D]. 绵阳: 中国工程物理研究院, 2016
[12]	Wagner C. Theoretical analysis of the diffusion processes determining the oxidation rate of alloys [J]. J. Electrochem. Soc., 1952, 99: 369 doi: 10.1149/1.2779605
[13]	Wang G, Gleeson B, Douglass D L. An extension of Wagner's analysis of competing scale formation [J]. Oxid. Met., 1991, 35: 317 doi: 10.1007/BF00738292
[14]	Keller J G, Douglass D L. The high-temperature oxidation behavior of vanadium-aluminum alloys [J]. Oxid. Met., 1991, 36: 439 doi: 10.1007/BF01151591
[15]	Liang Y J, Che Y C. Handbook of Inorganic Materials Thermodynamics [M]. Shenyang: Northeast University Press, 1993: 45
[15]	梁英教, 车荫昌. 无机物热力学数据手册 [M]. 沈阳: 东北大学出版社, 1993: 45
[16]	Xu C H, Gao W, Gong H. Oxidation behaviour of FeAl intermetallics. The effects of Y and/or Zr on isothermal oxidation kinetics [J]. Intermetallics, 2000, 8: 769 doi: 10.1016/S0966-9795(00)00007-8
[17]	Young D J, Naumenko D, Wessel E, et al. Effect of Zr additions on the oxidation kinetics of FeCrAlY alloys in low and high pO₂ gases [J]. Metall. Mater. Trans., 2011, 42A: 1173
[18]	Schmiedgen M, Graat P C J, Baretzky B, et al. The initial stages of oxidation of γ-TiAl: An X-ray photoelectron study [J]. Thin Solid Films, 2002, 415: 114 doi: 10.1016/S0040-6090(02)00551-5
[19]	Zhao L L, Lin J P, Zhang L Q, et al. Initial stages of oxidation of Ti45Al7Nb0.4Y alloy at 900 ℃ in air [J]. J. Mater. Res., 2010, 25: 1204 doi: 10.1557/JMR.2010.0154
[20]	Liu S Y, Liu S Y, Li D J, et al. Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces [J]. J. Chem. Phys., 2015, 142: 064705 doi: 10.1063/1.4907718
[21]	Liu S Y, Shang J X, Wang F H, et al. Ab initio study of surface self-segregation effect on the adsorption of oxygen on the γ-TiAl (111) surface [J]. Phys. Rev., 2009, 79B: 075419
[22]	Wang L, Shang J X, Wang F H, et al. Oxygen adsorption on γ-TiAl surfaces and the related surface phase diagrams: A density-functional theory study [J]. Acta Mater., 2013, 61: 1726 doi: 10.1016/j.actamat.2012.11.047
[23]	Gong L, Su Q L, Deng H Q, et al. The stability and diffusion properties of foreign impurity atoms on the surface and in the bulk of vanadium: A first-principles study [J]. Comput. Mater. Sci., 2014, 81: 191 doi: 10.1016/j.commatsci.2013.08.011
[24]	Zhang X M, Li Y F, He Q L, et al. Investigation of the interstitial oxygen behaviors in vanadium alloy: A first-principles study [J]. Curr. Appl. Phys., 2018, 18: 183 doi: 10.1016/j.cap.2017.12.003
[25]	Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism [J]. Phys. Rev., 1990, 41B: 7892(R)
[26]	Perdew J P, Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy [J]. Phys. Rev., 1992, 45B: 13244
[27]	Monkhorst H J, Pack J D. Special points for Brillouin-zone integrations [J]. Phys. Rev., 1976, 13B: 5188
[28]	Fischer T H, Almlof J. General methods for geometry and wave function optimization [J]. J. Phys. Chem., 1992, 96: 9768 doi: 10.1021/j100203a036
[29]	Rochana P, Lee K, Wilcox J. Nitrogen adsorption, dissociation, and subsurface diffusion on the vanadium (110) surface: A DFT study for the nitrogen-selective catalytic membrane application [J]. J. Phys. Chem., 2014, 118C: 4238
[30]	Kittel C. Introduction to Solid State Physics [M]. 7th Ed., New York: Wiley, 1996: 1
[31]	Chohan U K, Koehler S P K, Jimenez-Melero E. Incipient FeO(111) monolayer formation during O-adsorption on Fe(110) surface [J]. Comput. Mater. Sci., 2017, 134: 109 doi: 10.1016/j.commatsci.2017.03.033
[32]	Fujiwara M, Natesan K, Satou M, et al. Effects of doping elements on oxidation properties of V-Cr-Ti type alloys in several environments [J]. J. Nucl. Mater., 2002, 307-311: 601 doi: 10.1016/S0022-3115(02)01101-7
[33]	Fujiwara M, Takanashi K, Satou M, et al. Influence of Cr, Ti concentrations on oxidation and corrosion resistance of V-Cr-Ti type alloys [J]. J. Nucl. Mater., 2004, 329-333: 452 doi: 10.1016/j.jnucmat.2004.04.090
[34]	Natesan K, Uz M. Oxidation performance of V-Cr-Ti alloys [J]. Fusion Eng. Des., 2000, 51-52: 145 doi: 10.1016/S0920-3796(00)00308-2
[35]	Natesan K, Soppet W K. Effect of oxygen and oxidation on tensile properties of V-5Cr-5Ti alloy [J]. J. Nucl. Mater., 1996, 233-237: 482 doi: 10.1016/S0022-3115(96)00235-8
[36]	Maurice V, Despert G, Zanna S, et al. XPS study of the initial stages of oxidation of α₂-Ti₃Al and γ-TiAl intermetallic alloys [J]. Acta Mater., 2007, 55: 3315 doi: 10.1016/j.actamat.2007.01.030

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