First-principles study on the adhesion nature of the α-Al2O3(0001)/Ni(111) interface

First-principles calculations of the α-Al 2 O 3 (0001)/Ni(111) interface have been performed, and are compared with our previous results of the α-Al 2 O 3 (0001)/Cu(111) interface (Yang et al 2004 Phil. Mag. Lett. 84 425, Yang et al 2005 Phil. Mag. 85 2961). Interface models where the Ni atoms are located on top of the interface O atoms have been examined. For the O-terminated interface, the adhesion is caused by the strong O-2p/Ni-3d orbital hybridization and ionic interactions. For the Al-terminated interface, the adhesion originates from the image-like electrostatic and Ni–Al hybridization interactions. Charge transfer occurs from Al 2 O 3 to Ni, which is opposite to that in the O-terminated interface. The degree of orbital hybridization and adhesive energies are more significant for the Al 2 O 3 /Ni interfaces than for the Al 2 O 3 /Cu interfaces, because of more reactivity of Ni.