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Initial Oxidation of γ-TiAl(111) Surface: Density-functional Theory Study
Alternative TitleInitial Oxidation of γ-TiAl(111) Surface: Density-functional Theory Study
Hong Li; Shaoqing Wang; Hengqiang Ye
2009
Source Publication材料科学技术学报:英文版
ISSN1005-0302
Volume000Issue:004Pages:569-576
AbstractIn 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.
Other AbstractIn 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.
Keyword密度泛函理论 氧化过程 TiAl合金 表面 结构松弛 金属氧化物 氧吸附 电子性质
Indexed ByCSCD
Language中文
CSCD IDCSCD:3652611
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/150901
Collection中国科学院金属研究所
Affiliation中国科学院金属研究所
Recommended Citation
GB/T 7714
Hong Li,Shaoqing Wang,Hengqiang Ye. Initial Oxidation of γ-TiAl(111) Surface: Density-functional Theory Study[J]. 材料科学技术学报:英文版,2009,000(004):569-576.
APA Hong Li,Shaoqing Wang,&Hengqiang Ye.(2009).Initial Oxidation of γ-TiAl(111) Surface: Density-functional Theory Study.材料科学技术学报:英文版,000(004),569-576.
MLA Hong Li,et al."Initial Oxidation of γ-TiAl(111) Surface: Density-functional Theory Study".材料科学技术学报:英文版 000.004(2009):569-576.
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