Role of Intermediate Metal and Oxide Layers in Change of Adhesion Properties of TiAl/Al2O3 Interface

• Published in: Physical mesomechanics Vol. 24; no. 5; pp. 523 - 532
• Main Authors: Bakulin, A. V., Hocker, S., Kulkova, S. E.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.09.2021; Springer Nature B.V
• Subjects: Adhesion; Aluminum oxide; Atomic structure; Chemical bonds; Classical Mechanics; Density functional theory; Electronic structure; Impurities; Interfaces; Intermetallic compounds; Materials Science; Molybdenum; Nickel; Niobium oxides; Physics; Physics and Astronomy; Solid State Physics; Titanium aluminides; Titanium base alloys; first principles calculations; adhesion; interface; titanium aluminides; electronic structure; chemical bonding
• ISSN: 1029-9599; 1990-5424
• DOI: 10.1134/S1029959921050039

A systematic study of the atomic and electronic structure of the γ-TiAl(111)/α-Al 2 O 3 (0001) interface with intermediate metal (Nb, Mo, Ni, Re) and oxide (Nb 2 O 5 , MoO 3 ) layers has been performed by the projector augmented-wave method within density functional theory. The work of separation at the interfaces in dependence on the cleavage plane has been calculated. It is shown that a high adhesion energy obtained at the interface with the O-terminated α-Al 2 O 3 is decreased at the γ-TiAl/Me interface but it remains enough high at the Me/α-Al 2 O 3 (0001) O interface due to a large ionic contribution to the chemical bonding. The influence of formation of intermediate impurity oxide layers on the adhesive properties of the alloy/oxide interface is discussed as well. The obtained results indicate that the fracture will occur inside the impurity oxide or its interface with the alloy.