Initial oxidation of TiAl: An ab-initio investigation
Journal Article
·
· AIP Conference Proceedings
- Institute of Metal Research, Chinese Academy of Sciences, Shenyang, 110016 (China)
We present ab-initio investigation of oxygen adsorption up to two monolayer coverage on the stoichiometric TiAl(100) surface to illustrate the initial oxidation stage. The formation of band gap near the Fermi level demonstrates the transformation from metal to oxide surface with increasing oxygen coverage. The oxidation of Ti rather than Al is observed from our electronic structure calculations. The energy barriers of oxygen diffusion between different sites on surface as well as in subsurface and bulk region are derived. It is shown that the diffusion of oxygen is much easier on the surface than that into the subsurface region.
- OSTI ID:
- 22390426
- Journal Information:
- AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1623; ISSN APCPCS; ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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