First-Principles Calculations of Oxygen Diffusion in Ti-Al Alloys

First-Principles Calculations of Oxygen Diffusion in Ti-Al Alloys

The projector augmented-wave method within the density functional theory is applied to investigate the oxygen diffusion in the intermetallic Ti-Al alloys. It is shown that the highest oxygen absorption energies in Ti-Al alloys correspond to the octahedral Ti-rich sites but the presence of aluminium...

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Bibliographic Details
Main Authors: Kulkova S. E., Bakulin A. V., Kulkov S. S.
Format: Article
Language:English
Published: Sciendo 2018-12-01
Series:Latvian Journal of Physics and Technical Sciences
Subjects:
atomic diffusion
electronic structure
oxygen
ti-al alloys
Online Access:https://doi.org/10.2478/lpts-2018-0040

Internet

https://doi.org/10.2478/lpts-2018-0040

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