Abstract
The atomic and electronic structures of Me(110)/NiTi(110) and TiO2(100)/Me(110) interfaces (where Me = Ta, Mo) have been studied by the projector augmented-wave method in the framework of the density functional theory. It is established that the formation of intermediate oxide layers at the metal–oxide interface can lead to decreased adhesion at the interface.
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ACKNOWLEDGMENTS
Numerical calculations were performed on the SKIF-Cyberia supercomputer at Tomsk State University.
Funding
This work was supported in part by the Russian Foundation for Basic Research (project no. 18-03-00064_a), Institute of Strength Physics and Materials Science (project no. III.23.2.8), and Tomsk State University (“Competitiveness Improvement Program”).
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Translated by P. Pozdeev