Initial Oxidation of γ-TiAl(111) Surface:Density-functional Theory Study  

作　　者：Hong Li Shaoqing Wang Hengqiang Ye 

机构地区：[1]Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences Shenyang 110016, China [2]Graduate School of Chinese Academy of Sciences, Beijing 100039, China [3]Electron Microscope Lab, Peking University, Beijing 100871, China

出　　处：《Journal of Materials Science & Technology》2009年第4期569-576,共8页材料科学技术（英文版）

基　　金：supported by the National Basic Research Program of China under grant No.2006CB605103

摘　　要：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.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.

关 键 词：Density-functional theory Γ-TIAL SURFACE OXIDATION 

分 类 号：TQ245.12[化学工程—有机化工] O641.121[理学—物理化学]