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

被引：0
作者：
Li, Hong [1 ,2 ]
Wang, Shaoqing [1 ]
Ye, Hengqiang [1 ,3 ]
机构：
[1] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
[2] Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
[3] Peking Univ, Electron Microscope Lab, Beijing 100871, Peoples R China
来源：
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY | 2009年 / 25卷 / 04期
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);
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
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.
引用
收藏
页码：569 / 576
页数：8
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