A Chen–Möbius inversion method was used to get the interatomic potentials for metal/oxide interfaces, and then study the misfit dislocation in a series of interfaces, including Au/MgO, Rh/MgO and Ni/MgO. The calculation shows that dislocation line always prefers at the first monolayer of metal side, with metal on top of Mg at the dislocation core, and metal on top of O at the interface coherent area. Also, the Burgers vector for these interfaces was determined at two cases. For Rh/MgO and Ni/MgO, it keeps the value of a/2[110]. But for Au/MgO, it changes from a/2[110] to a[100] as the number of monolayers in metal side increased.

Atomistic Simulation of Misfit Dislocation in Metal/Oxide Interfaces. Y.Long, N.X.Chen: Computational Materials Science, 2008, 42[3], 426-33