Embedded-atom study of the spontaneous formation of misfit dislocations

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Abstract
Misfit dislocations were spontaneously formed at (111) interfaces of Pd-Cu bicrystals and monolayers simulated with the embedded-atom model of Daw and Baskes. The bicrystal model contained a total of 4417 atoms (2360 Pd and 2057 Cu) in a spherical configuration; the monolayer of Cu contained 294 atoms on a hemispherical substrate of 2360 Pd atoms. In all simulations the surfaces of the models were free of constraint. The simulation conducted was a 0-K energy minimization. This indicates that thermal activation was not necessary to produce the misfit dislocations. This is the first time that the spontaneous formation of misfit dislocations has been observed in computer simulations at these low misfits (6.7%) without thermal activation, and this is the first time that the displacements at the interface have been clearly demonstrated by computer simulation.