|Adsorption and diffusion of oxygen on gamma-TiAl(001) and (100) surfaces|
|S. E. Kulkova; A. V. Bakulin; Q. M. Hu; R. Yang
|Source Publication||Computational Materials Science
|Abstract||Adsorption and diffusion of oxygen atom on both (001) and (100) surfaces of gamma-TiAl are investigated by using the plane-wave pseudopotential method within the generalized gradient approximation for the exchange correlation functional. The structural and electronic properties of pure surfaces and with adsorbed oxygen are studied. We find that the bridge position is preferable for O adsorption on the Al-terminated (001) surface and the hollow one for the Ti-terminated (001) as well as on (100) surface. It was shown that the interaction between O and Ti-terminated TiAl(001) surface is much stronger than that with other considered surfaces. The energy barriers of oxygen diffusion between different sites on surface as well as in subsurface region are calculated. Oxygen prefers the Ti-rich environments on the surface and in subsurface layers. The values of barriers depend substantially on the local environments of oxygen atom and increase when oxygen hops from Ti-rich site. Besides the diffusion of oxygen crossing Al layer is easier than that crossing Ti layer. The obtained results provide a deep insight on the O interaction with gamma-TiAl low-index surfaces. (C) 2014 Elsevier B.V. All rights reserved.|
|description.department||[kulkova, s. e.
; bakulin, a. v.] sb ras, inst strength phys & mat sci, tomsk 634021, russia. [kulkova, s. e.
; bakulin, a. v.] natl res tomsk state univ, tomsk 634050, russia. [hu, q. m.
; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.
; kulkova, se (reprint author), sb ras, inst strength phys & mat sci, akad 2-4, tomsk 634021, russia.
S. E. Kulkova,A. V. Bakulin,Q. M. Hu,et al. Adsorption and diffusion of oxygen on gamma-TiAl(001) and (100) surfaces[J]. Computational Materials Science,2015,97:55-63.
S. E. Kulkova,A. V. Bakulin,Q. M. Hu,&R. Yang.(2015).Adsorption and diffusion of oxygen on gamma-TiAl(001) and (100) surfaces.Computational Materials Science,97,55-63.
S. E. Kulkova,et al."Adsorption and diffusion of oxygen on gamma-TiAl(001) and (100) surfaces".Computational Materials Science 97(2015):55-63.
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