<abstract xmlns="http://www.w3.org/1999/xhtml"><p>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 in the nearest neighbours leads to a substantial decrease in the oxygen absorption energy in the alloys. The migration barriers for the oxygen diffusion between various interstices in the crystal lattice of the Ti-Al alloys are estimated. The preferred migration paths along <italic>a</italic> and <italic>c</italic> axes and limiting barriers of the oxygen diffusion in the alloys are determined. The dependence of the oxygen diffusion coefficient on Ti-Al alloy composition is discussed.</p></abstract>

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 in the nearest neighbours leads to a substantial decrease in the oxygen absorption energy in the alloys. The migration barriers for the oxygen diffusion between various interstices in the crystal lattice of the Ti-Al alloys are estimated. The preferred migration paths along a and c axes and limiting barriers of the oxygen diffusion in the alloys are determined. The dependence of the oxygen diffusion coefficient on Ti-Al alloy composition is discussed.

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

Institute of Strength Physics and Materials Science of the Russian Academy of Sciences

Latvian Journal of Physics and Technical Sciences

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

{"article-title":"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...

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

Published Online: Jan 25, 2019

Page range: 20 - 29

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

Keywords
atomic diffusion, electronic structure, oxygen, Ti-Al alloys

© 2018 S. E. Kulkova et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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

Published Online: Jan 25, 2019

Page range: 20 - 29

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

Keywordsatomic diffusion, electronic structure, oxygen, Ti-Al alloys

© 2018 S. E. Kulkova et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Keywords
atomic diffusion, electronic structure, oxygen, Ti-Al alloys