Hong Li
材料科学技术（英文）
In this paper, we reported a first-principles investigation on the structural and electronic properties of O adsorption on the γ-TiAl(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
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