Minimum energy structures of faceted, incoherent interfaces

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Abstract
In this article, we describe a method for quantifying the dislocation distribution in incoherent faceted fcc/bcc interfaces, including details such as the facet length and crystallography and the location, Burgers vector, and line orientation of each interface dislocation. The method is applied to a variety of relaxed equilibrium interface structures obtained from atomistic simulations. The results show that minimum energy forms of faceted interfaces are achieved when the serrated interface planes of the natural lattice are optimally matched such that when joined and relaxed, extended facet faces can form with minimum density of interface dislocations. With a proposed dislocation-based model for the formation energy, we demonstrate that optimal matching corresponds to minimal self-energies of the interfacial dislocations and extended facets (terrace planes). Most importantly, the formation energy of faceted interfaces is found to have no correlation with the net Burgers vector of the interface, which further emphasizes the importance of characterizing the interfacial dislocation distribution.

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