Adsorption and diffusion of oxygen on gamma-TiAl(001) and (100) surfaces

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	Adsorption and diffusion of oxygen on gamma-TiAl(001) and (100) surfaces
	S. E. Kulkova; A. V. Bakulin; Q. M. Hu; R. Yang
	2015
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	97 页码:55-63
摘要	Adsorption and diffusion of oxygen atom on both (001) and (100) surfaces of gamma-TiAl are investigated by using the plane-wave pseudopotential method within the generalized gradient approximation for the exchange correlation functional. The structural and electronic properties of pure surfaces and with adsorbed oxygen are studied. We find that the bridge position is preferable for O adsorption on the Al-terminated (001) surface and the hollow one for the Ti-terminated (001) as well as on (100) surface. It was shown that the interaction between O and Ti-terminated TiAl(001) surface is much stronger than that with other considered surfaces. The energy barriers of oxygen diffusion between different sites on surface as well as in subsurface region are calculated. Oxygen prefers the Ti-rich environments on the surface and in subsurface layers. The values of barriers depend substantially on the local environments of oxygen atom and increase when oxygen hops from Ti-rich site. Besides the diffusion of oxygen crossing Al layer is easier than that crossing Ti layer. The obtained results provide a deep insight on the O interaction with gamma-TiAl low-index surfaces. (C) 2014 Elsevier B.V. All rights reserved.
部门归属	[kulkova, s. e. ; bakulin, a. v.] sb ras, inst strength phys & mat sci, tomsk 634021, russia. [kulkova, s. e. ; bakulin, a. v.] natl res tomsk state univ, tomsk 634050, russia. [hu, q. m. ; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; kulkova, se (reprint author), sb ras, inst strength phys & mat sci, akad 2-4, tomsk 634021, russia. ; kulkova@ispms.tsc.ru
关键词	Adsorption Tial Surfaces Oxygen Diffusion Electronic Structure Density-functional Theory Total-energy Calculations Titanium-aluminum-alloys Wave Basis-set Oxidation Behavior Ti-al Initial Oxidation Elastic-constants 1st-principles Hydrogen
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语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73258
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. E. Kulkova,A. V. Bakulin,Q. M. Hu,et al. Adsorption and diffusion of oxygen on gamma-TiAl(001) and (100) surfaces[J]. Computational Materials Science,2015,97:55-63.
APA	S. E. Kulkova,A. V. Bakulin,Q. M. Hu,&R. Yang.(2015).Adsorption and diffusion of oxygen on gamma-TiAl(001) and (100) surfaces.Computational Materials Science,97,55-63.
MLA	S. E. Kulkova,et al."Adsorption and diffusion of oxygen on gamma-TiAl(001) and (100) surfaces".Computational Materials Science 97(2015):55-63.