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Title: Initial oxidation of TiAl: An ab-initio investigation

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.
Authors:
;  [1] ; ;  [2]
  1. Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055, Russia and National Research Tomsk State University, Tomsk, 634050 (Russian Federation)
  2. Institute of Metal Research, Chinese Academy of Sciences, Shenyang, 110016 (China)
Publication Date:
OSTI Identifier:
22390426
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1623; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
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