Mechanism of oxygen adsorption on surfaces of gamma-TiAl

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	Mechanism of oxygen adsorption on surfaces of gamma-TiAl
	Y. Song ; J. H. Dai ; R. Yang
刊名	Surface Science
	2012
卷号	606 期号:9-10 页码:852-857
关键词	Density functional theory gamma-TiAl Oxygen adsorption titanium aluminide alloys total-energy calculations wave basis-set oxidation behavior initial-stages intermetallics temperature adhesion metals air
ISSN号	0039-6028
中文摘要	We studied the adsorption behavior of oxygen on low index surfaces of gamma-TiAl via first principles to investigate the mechanism that drives the adsorption behavior. The (100) surface is the most stable surface energetically followed by the (111), (110) and (001) surfaces. A study of the adsorption of a single oxygen atom on surfaces of TiAl showed that the O atom prefers the Ti-rich environment that has a high potential of generating TiO2. Competition between O-Al bonding and O-Ti bonding was observed in the O adsorbed surface regions. However, the O-Ti interaction dominates the adsorption behavior in all considered systems except when O is adsorbed on an Al-terminated (001) surface as the O-Al bond is stronger than O-Ti bond. A linear relationship between adsorption energy and integration of orbital overlaps between the O atom and the metals is obtained, which indicates that the electronic structure controls the adsorption behavior of an O atom on a gamma-TiAl surface - an opportunity to improve the oxidation resistance of gamma-TiAl based alloys. (C) 2012 Elsevier B.V. All rights reserved.
原文出处	://WOS:000302522500015
公开日期	2013-02-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/60231]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Song,J. H. Dai,R. Yang. Mechanism of oxygen adsorption on surfaces of gamma-TiAl[J]. Surface Science,2012,606(9-10):852-857.
APA	Y. Song,J. H. Dai,&R. Yang.(2012).Mechanism of oxygen adsorption on surfaces of gamma-TiAl.Surface Science,606(9-10),852-857.
MLA	Y. Song,et al."Mechanism of oxygen adsorption on surfaces of gamma-TiAl".Surface Science 606.9-10(2012):852-857.