Initial oxidation of TiAl: An ab-initio investigation

Journal Article · Fri Nov 14 00:00:00 EST 2014 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4898877· OSTI ID:22390426

Hu, Qing-Miao; Yang, Rui ^[1]

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1. 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, Vol. 1623, Issue 1; Conference: International Conference on Physical Mesomechanics of Multilevel Systems 2014, Tomsk (Russian Federation), 3-5 Sep 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ADSORPTION
ALUMINIUM
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ENERGY GAP
FERMI LEVEL
OXIDATION
OXYGEN
PHASE TRANSFORMATIONS
STOICHIOMETRY
SURFACES
TITANIUM
TITANIUM OXIDES