The atomic and electronic structures of the Nb/Al2O3(00•1) and Ni/ZrO2(001) interfaces were calculated using density-functional theory. The formation energy of O vacancies was estimated in bulk materials and in surface layers and interfaces for different uppermost atomic layers of oxide surfaces. The work of separation of metal films from oxide surfaces was determined. The effect of O vacancies upon the bonding of transition metals to atoms of a substrate determining adhesion at the metal-oxide interfaces was considered. It was shown that the Nb(Ni)-O interaction at the interfaces weakened in the presence of surface O vacancies.

Effect of Oxygen Vacancies on Adhesion at the Nb/Al2O3 and Ni/ZrO2 Interfaces. S.V.Eremeev, L.Y.Nemirovich-Danchenko, S.E.Kulkova: Physics of the Solid State, 2008, 50[3], 543-52