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HomeMaterials Science ForumMaterials Science Forum Vols. 706-709First Principles Investigation of Interaction of...

First Principles Investigation of Interaction of Oxygen with Low Index Surfaces of γ-TiAl

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Abstract:

A first principles study of adsorption of oxygen atom on surfaces of γ-TiAl was performed to investigate the intrinsic mechanism dominated the adsorption behaviours. First surface stability was evaluated. It was shown that the (100) surface is the most stable surface followed by (111), (110), and (001) surfaces. Then adsorption of oxygen on the (100) and the (111) surfaces was studied. Oxygen atom prefers the Ti-rich environment and has high potential to generate TiO₂. Competition between the O-Al bonding and the O-Ti bonding was observed. However, the O-Ti interaction dominates the adsorption behaviours in all considered systems. A linear relationship between adsorption energy and integration of orbital overlaps of O and metals was observed, which indicates that the electronic structure controls adsorption behaviours of oxygen on surfaces of γ-TiAl and provides a guidance to improve the oxidation resistance of γ-TiAl based alloys.

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THERMEC 2011

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Periodical:

Materials Science Forum (Volumes 706-709)

Pages:

1106-1114

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.706-709.1106

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Online since:

January 2012

Authors:

Yan Song, J. H. Dai, Rui Yang

Keywords:

First-Principle, Oxidation, γ-TiAl

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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