Mechanism of oxygen adsorption on surfaces of gamma-TiAl
文献类型：期刊论文
| 作者 | Y. Song ; J. H. Dai ; R. Yang |
| 刊名 | Surface Science
 |
| 出版日期 | 2012 |
| 卷号 | 606期号:9-10页码:852-857 |
| 关键词 | Density functional theory gamma-TiAl Oxygen adsorption titanium aluminide alloys total-energy calculations wave basis-set oxidation behavior initial-stages intermetallics temperature adhesion metals air |
| ISSN号 | 0039-6028 |
| 中文摘要 | We studied the adsorption behavior of oxygen on low index surfaces of gamma-TiAl via first principles to investigate the mechanism that drives the adsorption behavior. The (100) surface is the most stable surface energetically followed by the (111), (110) and (001) surfaces. A study of the adsorption of a single oxygen atom on surfaces of TiAl showed that the O atom prefers the Ti-rich environment that has a high potential of generating TiO2. Competition between O-Al bonding and O-Ti bonding was observed in the O adsorbed surface regions. However, the O-Ti interaction dominates the adsorption behavior in all considered systems except when O is adsorbed on an Al-terminated (001) surface as the O-Al bond is stronger than O-Ti bond. A linear relationship between adsorption energy and integration of orbital overlaps between the O atom and the metals is obtained, which indicates that the electronic structure controls the adsorption behavior of an O atom on a gamma-TiAl surface - an opportunity to improve the oxidation resistance of gamma-TiAl based alloys. (C) 2012 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60231]  |
| 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 | Y. Song,J. H. Dai,R. Yang. Mechanism of oxygen adsorption on surfaces of gamma-TiAl[J]. Surface Science,2012,606(9-10):852-857. |
| APA | Y. Song,J. H. Dai,&R. Yang.(2012).Mechanism of oxygen adsorption on surfaces of gamma-TiAl.Surface Science,606(9-10),852-857. |
| MLA | Y. Song,et al."Mechanism of oxygen adsorption on surfaces of gamma-TiAl".Surface Science 606.9-10(2012):852-857. |
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。