Atomic and Electronic Structure of the Al2O3/Ti5Si3 Interface

The atomic and electronic structure of the Al 2 O 3 /Ti 5 Si 3 interface has been calculated for the first time by the method of projected augmented waves within the electron density functional theory. The values of the adhesion energy are determined depending on the cleavage plane. It is shown that...

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Bibliographic Details
Published in:Physics of particles and nuclei letters 2023-10, Vol.20 (5), p.1135-1137
Main Authors: Chumakova, L. S., Bakulin, A. V., Kulkova, S. E.
Format: Article
Language:English
Subjects:
Aluminum oxide
Atomic structure
Density functional theory
Electron density
Electronic structure
Particle and Nuclear Physics
Physics
Physics and Astronomy
Physics of Solid State and Condensed Matter
Silicides
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Summary:The atomic and electronic structure of the Al 2 O 3 /Ti 5 Si 3 interface has been calculated for the first time by the method of projected augmented waves within the electron density functional theory. The values of the adhesion energy are determined depending on the cleavage plane. It is shown that the work of separation obtained for the plane passing through the interplanar distance closest to the interface in titanium silicide is significantly less than that at the interface.
ISSN:1547-4771
1531-8567
DOI:10.1134/S1547477123050217