Initial Oxidation of gamma-TiAl(111) Surface: Density-functional Theory Study

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	Initial Oxidation of gamma-TiAl(111) Surface: Density-functional Theory Study
	H. Li; S. Q. Wang; H. Q. Ye
	2009
发表期刊	Journal of Materials Science & Technology
ISSN	1005-0302
卷号	25 期号:4 页码:569-576
摘要	In this paper, we reported a first-principles investigation on the structural and electronic properties of O adsorption on the gamma-TiAl(111) surface, to illustrate the oxidation process. It has been found that: (1) rather than stopping with one full monolayer of coverage, oxygen adsorption continues till two monolayer coverage, rendering an oxide-like structure; (2) full structural relaxation makes the surface oxide layer denser and more stable, which hinders the subsequent O adsorption (oxidation) process. In addition, the transformation from metal to oxide surface was identified by analyzing the local density of states through the oxidation steps, which was in good agreement with experimental results.
部门归属	[li, hong; wang, shaoqing; ye, hengqiang] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [li, hong] chinese acad sci, grad sch, beijing 100039, peoples r china. [ye, hengqiang] peking univ, electron microscope lab, beijing 100871, peoples r china.;li, h (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;hongli@imr.ac.cn
关键词	Density-functional Theory Gamma-tial Surface Oxidation Ti-al Intermetallics Alloys Oxygen 1st-principles Behavior Adsorption Interfaces Nial(110) Exchange Al(111)
URL	查看原文
WOS记录号	WOS:000268775200029
引用统计	被引频次：25[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/321006/32017
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Li,S. Q. Wang,H. Q. Ye. Initial Oxidation of gamma-TiAl(111) Surface: Density-functional Theory Study[J]. Journal of Materials Science & Technology,2009,25(4):569-576.
APA	H. Li,S. Q. Wang,&H. Q. Ye.(2009).Initial Oxidation of gamma-TiAl(111) Surface: Density-functional Theory Study.Journal of Materials Science & Technology,25(4),569-576.
MLA	H. Li,et al."Initial Oxidation of gamma-TiAl(111) Surface: Density-functional Theory Study".Journal of Materials Science & Technology 25.4(2009):569-576.