A combination of atomistic simulation and a phenomenological approach was used to study misfit dislocations in metal/MgO interfaces. A reasonable phenomenological formula was introduced in order to evaluate the dislocation energy in a simple way. The dislocation density and Burgers vector were then calculated by applying this formula to a series of interfaces; including Ag/MgO(001), Au/MgO(001) and Pd/MgO(001). As a result, the Burgers vector of ½[110], [100] and ½[101] were energy preferred for Ag/MgO and Au/MgO at different conditions, while Pd/MgO just had the ½[110] one.

An Atomistic Simulation and Phenomenological Approach of Misfit Dislocation in Metal/Oxide Interfaces. Y.Long, N.X.Chen: Surface Science, 2008, 602[5], 1122-30