Abstract
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(001), Au/MgO(001) and Pd/MgO(001). As a result, the Burgers vector of 12[110], [100] and 12[101] are energy preferred for Ag/MgO and Au/MgO at different conditions, while Pd/MgO just has the 12[110] one.
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