Effects of aluminum diffusion on the adhesive behavior of the Ni(1 1 1)/Cr₂O₃(0 0 0 1) interface: First principle study

Density functional theory was employed to investigate the structure and properties of Ni/Cr₂O₃ and Ni/Al₂O ₃/Cr₂O₃. The O-terminated Ni(1 1 1)/Cr ₂O₃(0 0 0 1) interface was firstly found to be the most stable configuration. Based on this construction, the effects of the Al diffusion at the Ni/Cr₂O₃ interface were further studied. The results of total energies indicate that Al atoms originating from Ni slab prefer to diffuse into Cr₂O₃ slab through the interface, resulting in the formation of alumina at the Ni/Cr₂O₃ interface. Due to the presence of Al atoms, there was an amazing increase in the work of adhesion, whereas the Ni/Al₂O₃/Cr ₂O₃ interface showed the strongest stability. Moreover, this calculated work well agrees with the reported experimental results.