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

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	Initial Oxidation of γ-TiAl（111） Surface： Density-functional Theory Study
其他题名	Initial Oxidation of γ-TiAl（111） Surface： Density-functional Theory Study
	Hong Li; Shaoqing Wang; Hengqiang Ye
	2009
发表期刊	材料科学技术学报：英文版
ISSN	1005-0302
卷号	000 期号:004 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 γ-TiAI（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.
其他摘要	In this paper, we reported a first-principles investigation on the structural and electronic properties of O adsorption on the γ-TiAI（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.
关键词	密度泛函理论氧化过程 TiAl合金表面结构松弛金属氧化物氧吸附电子性质
收录类别	CSCD
语种	中文
CSCD记录号	CSCD:3652611
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/150901
专题	中国科学院金属研究所
作者单位	中国科学院金属研究所
推荐引用方式 GB/T 7714	Hong Li,Shaoqing Wang,Hengqiang Ye. Initial Oxidation of γ-TiAl（111） Surface： Density-functional Theory Study[J]. 材料科学技术学报：英文版,2009,000(004):569-576.
APA	Hong Li,Shaoqing Wang,&Hengqiang Ye.(2009).Initial Oxidation of γ-TiAl（111） Surface： Density-functional Theory Study.材料科学技术学报：英文版,000(004),569-576.
MLA	Hong Li,et al."Initial Oxidation of γ-TiAl（111） Surface： Density-functional Theory Study".材料科学技术学报：英文版 000.004(2009):569-576.