Investigation of the electronic structure of Me/Al2O3(0 0 0 1) interfaces

The atomic and electronic structure of Me/α-Al2O3(0 0 0 1) interfaces, where Me=Al, Ag, Cu, are investigated by the plane wave pseudopotential method within density functional theory. The work of separation of metal films from oxide substrates is calculated for three terminations of the oxide surface. The work of separation at the Me/(Al2O3)O interface is found to be several times larger than that at the Me/(Al2O3)Al interface. The effect of oxygen and metal vacancies on the adhesion at the metal–ceramic interfaces is investigated. It is shown that the Me–O interaction at the considered interfaces weakened due to presence of surface oxygen vacancies.