Effects of aluminum diffusion on the adhesive behavior of the Ni(111)/Cr2O3(0001) interface: First principle study

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