Initial oxidation of TiAl: An ab-initio investigation

Autor:	Alexander Bakulin, Svetlana Kulkova, Rui Yang, Qing-Miao Hu
Rok vydání:	2014
Předmět:	Materials science Band gap Inorganic chemistry Fermi level Ab initio Oxide chemistry.chemical_element Oxygen symbols.namesake chemistry.chemical_compound Adsorption chemistry Chemical physics Monolayer symbols Diffusion (business)
Zdroj:	AIP Conference Proceedings.
ISSN:	0094-243X
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::597ee285e65c419c70bb578880f14c01 https://doi.org/10.1063/1.4898877 Zobrazit plný text záznamu