Theoretical study of oxygen sorption and diffusion in the volume and on the surface of a γ-TiAl alloy

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Theoretical study of oxygen sorption and diffusion in the volume and on the surface of a γ-TiAl alloy	1 MB	Adobe Acrobat PDF	Read	Download
DOI Доступ к ресурсу на сайте издателя			10.1134/S1063776115020090

Title: Theoretical study of oxygen sorption and diffusion in the volume and on the surface of a γ-TiAl alloy
Creator: Bakulin, Alexander V.
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Hu, Q. M.
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Yang, R.
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Kulkova, Svetlana E.
Date: 2015
DOI: 10.1134/S1063776115020090
Description: The oxygen sorption on the low-index (001), (100), and (110) surfaces of a γ-TiAl alloy is studied by the pseudopotential method with the generalized gradient approximation for the exchange-correlation functional. The most preferred sites for oxygen sorption in the bulk and on the surface of the alloy are determined. The titanium-rich octahedral site is shown to be preferred for oxygen sorption in the bulk material. The effect of the oxygen concentration on the atomic and electronic structures of the stoichiometric TiAl(100) surface is studied. It is shown that, at the first stage of oxidation, oxygen prefers to form bonds with titanium. The energy barriers for oxygen diffusion on the stoichiometric (100) surface and in the bulk of the material are calculated. The energy barriers are shown to depend substantially on the local environments of oxygen and to increase during diffusion from titanium-rich sites. The most possible mechanism of oxygen diffusion from the (100) surface to the bulk of the material is oxygen migration through tetrahedral sites.

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collection(s): Физический факультет
Identifier: смотреть в электронном каталоге НБ ТГУ
Type: статьи в журналах
Source: Journal of experimental and theoretical physics. 2015. Vol. 120, № 2. P. 257-267
Language: eng

Created: 13-06-2017

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Физический факультет Theoretical study of oxygen sorption and diffusion in the volume and on the surface of a γ-TiAl alloy