Absorption and Diffusion of Oxygen in Ti-Al Bulk Alloys

Abstract:

The oxygen absorption and diffusion properties are studied in γ-TiAl and TiAl₃ alloys within density functional theory using projector augmented wave method in the plane-wave basis. It is shown that the octahedral site inside the Ti-rich octahedron is preferable for oxygen in case of γ-TiAl alloy whereas the Al-rich octahedron is more favorable environment for oxygen in TiAl₃. It is shown that the energy barriers for oxygen jumps between different sites in bulk alloys depend significantly on the local environments of oxygen and increase for its jump from Ti-rich sites. The trajectories with minimum energy barriers are determined for both Ti-Al alloys. It is shown that the increase of Al content in alloy leads to the decrease of barriers for oxygen jumps.

• Periodical: Solid State Phenomena (Volume 258)
• Pages: 408-411
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.258.408
• Online since: December 2016
• Authors: Alexander Bakulin*, Alexander Latyshev, Svetlana Kulkova
• Keywords: Ab Initio Calculation, Absorption, Diffusion, Intermetallics, Oxygen

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