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

S. E. Kulkova | Zendy; А. В. Бакулин | Zendy; S. S. Kulkov | Zendy

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

Author(s) -

S. E. Kulkova,

А. В. Бакулин,

S. S. Kulkov

Publication year - 2018

Publication title -

latvian journal of physics and technical sciences

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.251

H-Index - 9

eISSN - 2199-6156

pISSN - 0868-8257

DOI - 10.2478/lpts-2018-0040

Subject(s) - intermetallic , oxygen , diffusion , materials science , alloy , aluminium , lattice diffusion coefficient , density functional theory , lattice (music) , condensed matter physics , metallurgy , thermodynamics , crystallography , effective diffusion coefficient , chemistry , computational chemistry , physics , medicine , organic chemistry , radiology , acoustics , magnetic resonance imaging

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.

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