Atomistic simulation of misfit dislocation in metal/oxide interfaces

In this work, we use a Chen–Möbius inversion method 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 is determined at two cases. For Rh/MgO and Ni/MgO, it keeps the value of a2[110]. But for Au/MgO, it changes from a2[110] to a[1 0 0] as the number of monolayers in metal side increases. This work shows a theoretical understanding of misfit dislocations in metal/oxide interfaces, from dislocation structure, density to Burgers vector orderly, and gives some hints to experiments.