| Initial Oxidation of γ-TiAl（111） Surface： Density-functional Theory Study | |
| Alternative Title | Initial Oxidation of γ-TiAl（111） Surface： Density-functional Theory Study |
| Hong Li; Shaoqing Wang; Hengqiang Ye | |
| 2009 | |
| Source Publication | 材料科学技术学报：英文版
 |
| ISSN | 1005-0302 |
| Volume | 000Issue:004Pages:569-576 |
| Abstract | 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. |
| Other Abstract | 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. |
| Keyword | 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 |
| Indexed By | CSCD |
| Language | 中文 |
| CSCD ID | CSCD:3652611 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/150901 |
| Collection | 中国科学院金属研究所 |
| Affiliation | 中国科学院金属研究所 |
| Recommended Citation 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. |
| Files in This Item: | There are no files associated with this item. | |||||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment