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

Abstract

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]
  1. Institute of Metal Research, Chinese Academy of Sciences, Shenyang, 110016 (China)
Publication Date:
OSTI Identifier:
22390426
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
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); Journal ID: ISSN 0094-243X
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

Citation Formats

Bakulin, Alexander V., E-mail: bakulin@ispms.tsc.ru, Kulkova, Svetlana E., E-mail: bakulin@ispms.tsc.ru, Hu, Qing-Miao, and Yang, Rui. Initial oxidation of TiAl: An ab-initio investigation. United States: N. p., 2014. Web. doi:10.1063/1.4898877.
Bakulin, Alexander V., E-mail: bakulin@ispms.tsc.ru, Kulkova, Svetlana E., E-mail: bakulin@ispms.tsc.ru, Hu, Qing-Miao, & Yang, Rui. Initial oxidation of TiAl: An ab-initio investigation. United States. https://doi.org/10.1063/1.4898877
Bakulin, Alexander V., E-mail: bakulin@ispms.tsc.ru, Kulkova, Svetlana E., E-mail: bakulin@ispms.tsc.ru, Hu, Qing-Miao, and Yang, Rui. 2014. "Initial oxidation of TiAl: An ab-initio investigation". United States. https://doi.org/10.1063/1.4898877.
@article{osti_22390426,
title = {Initial oxidation of TiAl: An ab-initio investigation},
author = {Bakulin, Alexander V., E-mail: bakulin@ispms.tsc.ru and Kulkova, Svetlana E., E-mail: bakulin@ispms.tsc.ru and Hu, Qing-Miao and Yang, Rui},
abstractNote = {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.},
doi = {10.1063/1.4898877},
url = {https://www.osti.gov/biblio/22390426}, journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1623,
place = {United States},
year = {Fri Nov 14 00:00:00 EST 2014},
month = {Fri Nov 14 00:00:00 EST 2014}
}