Open AccessFirst-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/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.