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

doi:10.1134/S1063776116110133

IMR OpenIR

	Adsorption of Oxygen on Low-Index Surfaces of the TiAl3 Alloy
	Latyshev, A. M.1; Bakulin, A. V.1,2; Kulkova, S. E.1,2; Hu, Q. M.3; Yang, R.3
通讯作者	Kulkova, S. E.(kulkova@ms.tsc.ru)
	2016-12-01
发表期刊	JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
ISSN	1063-7761
卷号	123 期号:6 页码:991-1007
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.
资助者	Russian Foundation for Basic Research ; NSFC ; Tomsk State University
DOI	10.1134/S1063776116110133
收录类别	SCI
语种	英语
资助项目	Russian Foundation for Basic Research[14-02-91150a_GFEN] ; NSFC[513111054] ; Tomsk State University
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000392931300010
出版者	MAIK NAUKA/INTERPERIODICA/SPRINGER
引用统计	被引频次：13[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/123696
专题	中国科学院金属研究所
通讯作者	Kulkova, S. E.
作者单位	1.Natl Res Tomsk State Univ, Pr Lenina 36, Tomsk 634050, Russia 2.Russian Acad Sci, Siberian Branch, Inst Strength Phys & Mat Sci, Akad Skii Pr 2-4, Tomsk 634055, 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.