Adsorption of Oxygen on Low-Index Surfaces of the TiAl3 Alloy

doi:10.1134/S1063776116110133

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	Adsorption of Oxygen on Low-Index Surfaces of the TiAl3 Alloy
	Latyshev, A. M.2; Bakulin, A. V.1,2; Kulkova, S. E.1,2; Hu, Q. M.3; Yang, R.3
刊名	JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
	2016-12-01
卷号	123 期号:6 页码:991-1007
ISSN号	1063-7761
DOI	10.1134/S1063776116110133
通讯作者	Kulkova, S. E.(kulkova@ms.tsc.ru)
英文摘要	Method of the projector augmented waves in the plane-wave basis within the generalized-gradient approximation for the exchange-correlation functional has been used to study oxygen adsorption on (001), (100), and (110) low-index surfaces of the TiAl3 alloy. It has been established that the sites that are most energetically preferred for the adsorption of oxygen are hollow (H) positions on the (001) surface and bridge (B) positions on the (110) and (100) surfaces. Structural and electronic factors that define their energy preference have been discussed. Changes in the atomic and electronic structure of subsurface layers that occur as the oxygen concentration increases to three monolayers have been analyzed. It has been shown that the formation of chemical bonds of oxygen with both components of the alloy leads to the appearance of states that are split-off from the bottoms of their valence bands, which is accompanied by the formation of a forbidden gap at the Fermi level and by a weakening of the Ti-Al metallic bonds in the alloy. On the Al-terminated (001) and (110) surfaces, the oxidation of aluminum dominates over that of titanium. On the whole, the binding energy of oxygen on the low-index surfaces with a mixed termination is higher than that at the aluminum-terminated surface. The calculation of the diffusion of oxygen in the TiAl3 alloy has shown that the lowest barriers correspond to the diffusion between tetrahedral positions in the (001) plane; the diffusion of oxygen in the [001] direction occurs through octahedral and tetrahedral positions. An increase in the concentration of aluminum in the alloy favors a reduction in the height of the energy barriers as compared to the corresponding barriers in the gamma-TiAl alloy.
资助项目	Russian Foundation for Basic Research[14-02-91150a_GFEN] ; NSFC[513111054] ; Tomsk State University
WOS研究方向	Physics
语种	英语
出版者	MAIK NAUKA/INTERPERIODICA/SPRINGER
WOS记录号	WOS:000392931300010
资助机构	Russian Foundation for Basic Research ; NSFC ; Tomsk State University
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/123695]
专题	金属研究所_中国科学院金属研究所
通讯作者	Kulkova, S. E.
作者单位	1.Russian Acad Sci, Siberian Branch, Inst Strength Phys & Mat Sci, Akad Skii Pr 2-4, Tomsk 634055, Russia 2.Natl Res Tomsk State Univ, Pr Lenina 36, Tomsk 634050, Russia 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Latyshev, A. M.,Bakulin, A. V.,Kulkova, S. E.,et al. Adsorption of Oxygen on Low-Index Surfaces of the TiAl3 Alloy[J]. JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS,2016,123(6):991-1007.
APA	Latyshev, A. M.,Bakulin, A. V.,Kulkova, S. E.,Hu, Q. M.,&Yang, R..(2016).Adsorption of Oxygen on Low-Index Surfaces of the TiAl3 Alloy.JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS,123(6),991-1007.
MLA	Latyshev, A. M.,et al."Adsorption of Oxygen on Low-Index Surfaces of the TiAl3 Alloy".JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS 123.6(2016):991-1007.