Influence of Impurities on Adhesion at the TiAl/Al2O3 Interface

• Published in: Journal of experimental and theoretical physics Vol. 137; no. 3; pp. 362 - 371
• Main Authors: Bakulin, A. V., Kulkov, A. S., Kulkova, S. E.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.09.2023; Springer Nature B.V
• Subjects: Adhesion; Aluminum oxide; Charge density; Chemical bonds; Classical and Quantum Gravitation; Density distribution; Density functional theory; Disorder; Elementary Particles; Intermetallic compounds; Order; Particle and Nuclear Physics; Phase Transition in Condensed System; Physics; Physics and Astronomy; Quantum Field Theory; Relativity Theory; Solid State Physics; Substitutional impurities; Titanium aluminides; Titanium base alloys; Transition metals
• ISSN: 1063-7761; 1090-6509
• DOI: 10.1134/S1063776123090030

The influence of substitutional impurities on adhesion at the TiAl/Al 2 O 3 interface with an oxygen termination has been studied by the projector augmented-wave method within the density functional theory. It has been shown that transition metals and a number of s , p -elements substituting for the interfacial titanium atom reduce adhesion, whereas Group VB and VIB elements enhance chemical bonding at the interface. The local densities of states, charge density distribution, overlap populations for interfacial atom bonding, and other electronic characteristics have been calculated that make it possible to reveal key factors influencing adhesion at the alloy–oxide interface. A correlation has been found between the influence of impurities on bonding energy at the inner and outer interfaces. A comparison of obtained data with those for the interface with Ti-enriched Ti 3 Al alloy shows that the interface loses strength with decreasing Ti content in the alloy.