Theoretical study of interfaces between bcc metals and α-Al2O3

Atomic and electronic structure of Me/α-Al2O3 interfaces (Me = Nb, Mo, Ta, W) is studied within the density functional theory. The interface structure as well as the work of separation of metal films from the oxide surfaces are calculated. Structural and electronic factors responsible for the strong adhesion of bcc metal films on the oxygen terminated aluminium oxide surface are analyzed. The chemical bonding mechanism at the differently-oriented interfaces is discussed. It is shown that the metal films adhesion strongly depends on the type of the oxide surface.