Theoretical study of oxygen sorption and diffusion in the volume and on the surface of a gamma-TiAl alloy

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	Theoretical study of oxygen sorption and diffusion in the volume and on the surface of a gamma-TiAl alloy
	A. V.; Kulkova Bakulin, S. E.; Hu, Q. M.; Yang, R.
	2015
发表期刊	Journal of Experimental and Theoretical Physics
ISSN	1063-7761
卷号	120 期号:2 页码:257-267
摘要	The oxygen sorption on the low-index (001), (100), and (110) surfaces of a gamma-TiAl alloy is studied by the pseudopotential method with the generalized gradient approximation for the exchange-correlation functional. The most preferred sites for oxygen sorption in the bulk and on the surface of the alloy are determined. The titanium-rich octahedral site is shown to be preferred for oxygen sorption in the bulk material. The effect of the oxygen concentration on the atomic and electronic structures of the stoichiometric TiAl(100) surface is studied. It is shown that, at the first stage of oxidation, oxygen prefers to form bonds with titanium. The energy barriers for oxygen diffusion on the stoichiometric (100) surface and in the bulk of the material are calculated. The energy barriers are shown to depend substantially on the local environments of oxygen and to increase during diffusion from titanium-rich sites. The most possible mechanism of oxygen diffusion from the (100) surface to the bulk of the material is oxygen migration through tetrahedral sites.
部门归属	[bakulin, a. v. ; kulkova, s. e.] russian acad sci, inst strength phys & mat sci, siberian branch, tomsk 634021, russia. [bakulin, a. v. ; kulkova, s. e.] natl res tomsk state univ, tomsk 634050, russia. [hu, q. m. ; yang, r.] chinese acad sci, inst met res, natl lab mat sci, shenyang 110016, peoples r china. ; bakulin, av (reprint author), russian acad sci, inst strength phys & mat sci, siberian branch, tomsk 634021, russia. ; bakulin@ispms.tsc.ru
关键词	Total-energy Calculations Wave Basis-set Titanium Aluminides Oxidation Behavior Initial Oxidation Elastic-constants Al Adsorption Hydrogen System
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73763
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	A. V.,Kulkova Bakulin, S. E.,Hu, Q. M.,et al. Theoretical study of oxygen sorption and diffusion in the volume and on the surface of a gamma-TiAl alloy[J]. Journal of Experimental and Theoretical Physics,2015,120(2):257-267.
APA	A. V.,Kulkova Bakulin, S. E.,Hu, Q. M.,&Yang, R..(2015).Theoretical study of oxygen sorption and diffusion in the volume and on the surface of a gamma-TiAl alloy.Journal of Experimental and Theoretical Physics,120(2),257-267.
MLA	A. V.,et al."Theoretical study of oxygen sorption and diffusion in the volume and on the surface of a gamma-TiAl alloy".Journal of Experimental and Theoretical Physics 120.2(2015):257-267.