Theoretical study of fcc-metal/MgO(110) interfacial potentials.

Most studies on metal/MgO interfaces have focused on the metal/MgO(001) and metal/MgO(111) interfaces, but few studies have discussed the metal/MgO(110) interface. In this work, an appropriate inversion formula is deduced specifically for fcc-metal/MgO(110) (metal = Al, Ni, Pd, Cu, Ag, Au) interfaces. The required interatomic potentials across the interface are extracted from ab initio adhesive energy calculations by using a generalized Möbius inversion method. The differences between the metal/MgO(110) and metal/MgO(001) systems are discussed in detail. In addition, we use all relevant potentials to investigate the fracture processes for both Pd(001)/MgO(001) and Pd(110)/MgO(110) interfaces including the oxygen vacancies. The results suggest that the fractures occur between the first and second monolayer of the Pd slab for Pd(110)/MgO(110) and right at the interface for Pd(001)/MgO(001).