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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 803First-Principles Study on Cl Adsorption on...

First-Principles Study on Cl Adsorption on γ-TiAl(100) Surface

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Abstract:

The adsorption of Cl on the γ-TiAl (100) surface is studied by using the first-principles calculations based on the density-functional theory. The calculated result show that the most stable site for Cl adsorption is the four-fold-hollow site denoted by HFa. The binding energy per Cl atom increases when the coverage is more than 0.75ML. The Cl atoms are more likely to interact with the Ti atoms than the Al atoms from not only the electronic structure but also the atomic structure.

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Periodical:

Advanced Materials Research (Volume 803)

Pages:

370-374

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.803.370

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Online since:

September 2013

Authors:

Si Jia Zhao, Li Ying Zhou, Fu He Wang

Keywords:

Cl Adsorption, Density Functional Theory (DFT), γ-TiAl (100) Surface

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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