期刊
SURFACE SCIENCE
卷 606, 期 9-10, 页码 852-857出版社
ELSEVIER
DOI: 10.1016/j.susc.2012.01.024
关键词
Density functional theory; gamma-TiAl; Oxygen adsorption
资金
- National Basic Research Programme of China [2011CB606400-G]
- Natural Science Foundation of Shandong, China [ZR2010BM034]
- Fundamental Research Funds for the Central Universities [HIT.NSRIF.2009144]
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据