Initial Oxidation of gamma-TiAl(111) Surface: Density-functional Theory Study
文献类型：期刊论文
| 作者 | H. Li ; S. Q. Wang ; H. Q. Ye |
| 刊名 | Journal of Materials Science & Technology
 |
| 出版日期 | 2009 |
| 卷号 | 25期号:4页码:569-576 |
| 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) |
| ISSN号 | 1005-0302 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32017]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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