An investigation was made of the properties of dislocations in Pd/MgO(001) interfaces. By constructing ideal and virtual interface structures, and applying the Chen–Mobius inversion method, interatomic potentials (ΦPd–Mg and ΦPd–O) were obtained directly from

ab initio adhesive energies. By applying the above potentials, as well as by using atomistic relaxation and molecular dynamics methods, stable interface structures were obtained. For simplicity, a 2-dimensional model was used to provide clear physical pictures of the dislocations. It was found that there were 2 kinds of mechanism of dislocation formation: one was the insertion of an extra slice of Pd atoms; the other was to increase the number of Pd layers to produce dislocations via the increased misfit stress. Finally, 3-dimensional models were investigated; with dislocations intersecting perpendicularly in the interface. The calculated interfacial distances were in agreement with experiment.

Theoretical Investigations of Misfit Dislocations in Pd/MgO(001) Interfaces. Y.Long, N.X.Chen, H.Y.Wang: Journal of Physics - Condensed Matter, 2005, 17[39], 6149-72