Influence of Metallic and Oxide Intermediate Layers on Adhesive Properties of Ti3Al/Al2O3 Interface

• Published in: Russian physics journal Vol. 64; no. 4; pp. 590 - 598
• Main Authors: Bakulin, A. V., Kulkov, S. S., Kulkova, S. E.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.08.2021; Springer Nature B.V
• Subjects: Aluminum oxide; Atomic structure; Chemical bonds; Condensed Matter Physics; Density functional theory; Electron density; Electronic structure; Hadrons; Heavy Ions; Impurities; Interfaces; Intermetallic compounds; Lasers; Mathematical and Computational Physics; Molybdenum; Nickel; Niobium oxides; Nuclear Physics; Optical Devices; Optics; Photonics; Physics; Physics and Astronomy; Theoretical; Titanium aluminides; adhesion; interface; chemical bonding; electronic structure; density functional theory
• ISSN: 1064-8887; 1573-9228
• DOI: 10.1007/s11182-021-02385-4

Using the projector augmented-wave method within the electron density functional theory, a systematic study of the atomic and electronic structure of the α 2 -Ti 3 Al/α-Al 2 O 3 (0001) interface with intermediate metallic (Nb, Mo, Ni, Re) and oxide (Nb 2 O 5 , MoO 3 ) layers is performed. The work of separation at the interfaces in dependence on a cleavage plane is calculated. It is shown that high values of adhesion energy obtained at the interface with the O-terminated α-Al 2 O 3 decrease at the α 2 -Ti 3 Al/Me interface but remain high at the Me/α- Al 2 O 3 (0001) O interface due to a large ionic contribution to the chemical bonding mechanism. The influence of the impurity oxide layers on the adhesive properties of the alloy–oxide interface is also discussed. The results obtained indicate the fracture to occur in the impurity oxide.