First-principles study of oxygen atom adsorption on gamma-TiAl(111) surface
文献类型：期刊论文
| 作者 | Li Hong; Liu Limin; Wang Shaoqing; Ye Hengqiang |
| 刊名 | ACTA METALLURGICA SINICA
 |
| 出版日期 | 2006-09-01 |
| 卷号 | 42期号:9页码:897-902 |
| 关键词 | gamma-TiAl first-principles oxidation adsorption energy surface energy chemical potential |
| ISSN号 | 0412-1961 |
| 通讯作者 | Li Hong(hongli@imr.ac.cn) |
| 英文摘要 | Oxygen atom adsorption on gamma-TiAl(111) surface is studied using first-principles approach. The adsorption site with more Ti atoms as its nearest neighbors on the surface layer is found to be preferred. Adsorption energy differences between different adsorption sites become smaller with increasing of oxygen coverage. Electron structure analysis shows the chemisorption is characterized mainly by ionic bonds. The stability of gamma-TiAl(111) surfaces are investigated in a range of oxygen chemical potential, which indicated that the clean surface can be energetically stable only when the oxygen chemical potential is very low. For higher oxygen chemical potential the clean surface becomes unstable, therefore, the oxygen atoms start to adsorb on it, and soon come up to high coverage. |
| WOS研究方向 | Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000240970500001 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.imr.ac.cn/handle/321006/85934]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Li Hong |
| 作者单位 | Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li Hong,Liu Limin,Wang Shaoqing,et al. First-principles study of oxygen atom adsorption on gamma-TiAl(111) surface[J]. ACTA METALLURGICA SINICA,2006,42(9):897-902. |
| APA | Li Hong,Liu Limin,Wang Shaoqing,&Ye Hengqiang.(2006).First-principles study of oxygen atom adsorption on gamma-TiAl(111) surface.ACTA METALLURGICA SINICA,42(9),897-902. |
| MLA | Li Hong,et al."First-principles study of oxygen atom adsorption on gamma-TiAl(111) surface".ACTA METALLURGICA SINICA 42.9(2006):897-902. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。