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
	2012
发表期刊	Surface Science
ISSN	0039-6028
卷号	606 期号:9-10 页码:852-857
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.
部门归属	[song, y.; dai, j. h.] harbin inst technol, sch mat sci & engn, weihai 264209, peoples r china. [yang, r.] chinese acad sci, inst met res, shenyang 110016, peoples r china.;song, y (reprint author), harbin inst technol, sch mat sci & engn, 2 w wenhua rd, weihai 264209, peoples r china.;sy@hitwh.edu.cn
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
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60231
专题	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.