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The tensile fracture processes of O-terminated Ni(1 1 1)/Cr2O3(0 0 0 1) interface were investigated using first-principles method. The simulation presents the strain–stress relationship, the Ni deformation and the propagation of crack tip. Atomic configuration and charge density indicate the softer Ni layers deform larger than the harder Cr2O3 layers and that fracture occurs along the metal–oxide interface. The process of bond breaking was also elucidated.

Density functional theory was employed to investigate the structure and properties of Ni/Cr2O3 and Ni/Al2O3/Cr2O3. The O-terminated Ni(1 1 1)/Cr2O3(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/Cr2O3 interface showed the strongest stability. Moreover, this calculated work well agrees with the reported experimental results.