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

doi:10.11900/0412.1961.2019.00411

Acta Metall Sin

2020, Vol. 56

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

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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

Cite this article:

GAO Xiang, ZHANG Guikai, XIANG Xin, LUO Lizhu, WANG Xiaolin. Effects of Alloying Elements on the Adsorption of Oxygen on V(110) Surfaces: A First-Principles Study. Acta Metall Sin, 2020, 56(6): 919-928.

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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

Received: 02 December 2019

ZTFLH:

TG17

Fund: National Natural Science Foundation of China(11975213);National Research Project on the Development of Magnetically Confined Fusion Energy(2017YFE0300304);National Research Project on the Development of Magnetically Confined Fusion Energy(2018YFE0313100)

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	Xiang GAO
	Guikai ZHANG
	Xin XIANG
	Lizhu LUO
	Xiaolin WANG

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https://www.ams.org.cn/EN/10.11900/0412.1961.2019.00411 OR https://www.ams.org.cn/EN/Y2020/V56/I6/919

Fig.1 Schematic of possible adsorption sites on the V(110) surface (ot: on-top; sb: short-bridge; lb: long-bridge; 3f: 3-fold hollow)
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Fig.2 Binding energies of oxygen on V(110) surface at different adsorption sites

Fig.3 Charge density difference contours for O adsorbed on V(110) in 3f sites with the oxygen coverage Θ=0.25 ML (a) and Θ=1 ML (b) (The contour plane is along the [ $12 1 ˉ$ ] direction and perpendicular to the (110) surface. The red and blue regions represent the accumulation and depletion of charge density, respectively; unit: e/?³)
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Fig.4 Partial densities of states (PDOSs) for O and surface-layer V atoms with Θ=0.25 ML (a) and Θ=1 ML (b) when O adsorbed in 3f sites (E_F—Fermi level)

Fig.5 The relative surface energies ( $γ R S$ ) vs the chemical potential $Δ μ X$ (X=Al, Ti and Cr) of alloy elements for the clean V(110)-Al (a), V(110)-Ti (b) and V(110)-Cr (c) alloy surfaces

Fig.6 Oxygen binding energies on the V(110)-Al (a), V(110)-Ti (b), V(110)-Cr (c) surfaces as functions of oxygen coverage

Fig.7 Charge density difference contours for O adsorbed on V(110)-Al (a), V(110)-Ti (b) and V(110)-Cr (c) with Θ=0.25 ML(Each contour plane is along the [ $12 1 ˉ$ ] direction and perpendicular to the (110) surface. The red and blue regions represent the accumulation and depletion of charge density, respectively; unit: e/?³)
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Fig.8 PDOSs for O adsorbed on V(110)-Al (a), V(110)-Ti (b) and V(110)-Cr (c) surfaces with Θ=0.25 ML

Fig.9 The calculated relative surface energies of O/V(110)-Al (a, b), O/V(110)-Ti (c, d) and O/V(110)-Cr (e, f) systems under X rich (a, c, e) and V rich (b, d, f) conditions; and the calculated surface phase diagrams of the relative surface energies for O/V(110)-Al (g), O/V(110)-Ti (h) and O/V(110)-Cr (i) systems (Δμ_O—chemical potential of oxygen, p—oxygen partial pressure, p₀—standard atmospheric pressure)
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