An atomistic simulation and phenomenological approach of misfit dislocation in metal/oxide interfaces

Misfit dislocation in metal/oxide interface is a challenge in surface and interface science. It is an important component of the semi-coherent interface, and greatly affects the structural and mechanical properties. In this work, we use a combination of atomistic simulation and phenomenological approach to study the misfit dislocation in metal/MgO interfaces. For this purpose, a reasonable phenomenological formula is introduced to evaluate the dislocation energy in a simple way. And then, the dislocation density and Burgers vector are calculated by using this formula for a series of interfaces, including Ag/MgO(0 0 1), Au/MgO(0 0 1) and Pd/MgO(0 0 1). As a result, the Burgers vector of 1 2 [ 1 1 0 ] , [1 0 0] and 1 2 [ 1 0 1 ] are energy preferred for Ag/MgO and Au/MgO at different conditions, while Pd/MgO just has the 1 2 [ 1 1 0 ] one.