First-principles study of oxygen atom adsorption on gamma-TiAl(111) surface

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	First-principles study of oxygen atom adsorption on gamma-TiAl(111) surface
	Li Hong; Liu Limin; Wang Shaoqing; Ye Hengqiang
通讯作者	Li Hong(hongli@imr.ac.cn)
	2006-09-01
发表期刊	ACTA METALLURGICA SINICA
ISSN	0412-1961
卷号	42 期号:9 页码:897-902
摘要	Oxygen atom adsorption on gamma-TiAl(111) surface is studied using first-principles approach. The adsorption site with more Ti atoms as its nearest neighbors on the surface layer is found to be preferred. Adsorption energy differences between different adsorption sites become smaller with increasing of oxygen coverage. Electron structure analysis shows the chemisorption is characterized mainly by ionic bonds. The stability of gamma-TiAl(111) surfaces are investigated in a range of oxygen chemical potential, which indicated that the clean surface can be energetically stable only when the oxygen chemical potential is very low. For higher oxygen chemical potential the clean surface becomes unstable, therefore, the oxygen atoms start to adsorb on it, and soon come up to high coverage.
关键词	gamma-TiAl first-principles oxidation adsorption energy surface energy chemical potential
收录类别	SCI
语种	英语
WOS研究方向	Metallurgy & Metallurgical Engineering
WOS类目	Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000240970500001
出版者	SCIENCE PRESS
引用统计	被引频次：29[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/321006/85935
专题	中国科学院金属研究所
通讯作者	Li Hong
作者单位	Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Li Hong,Liu Limin,Wang Shaoqing,et al. First-principles study of oxygen atom adsorption on gamma-TiAl(111) surface[J]. ACTA METALLURGICA SINICA,2006,42(9):897-902.
APA	Li Hong,Liu Limin,Wang Shaoqing,&Ye Hengqiang.(2006).First-principles study of oxygen atom adsorption on gamma-TiAl(111) surface.ACTA METALLURGICA SINICA,42(9),897-902.
MLA	Li Hong,et al."First-principles study of oxygen atom adsorption on gamma-TiAl(111) surface".ACTA METALLURGICA SINICA 42.9(2006):897-902.