Role of Symmetry, Geometry, and Termination Chemistry on Misfit Dislocation Patterns at Semicoherent Heterointerfaces

G Pilania and PP Dholabhai and BP Uberuaga, MATTER, 2, 1324-1337 (2020).

DOI: 10.1016/j.matt.2020.03.009

Interfaces in semicoherent ceramic heterostructures are characterized by a network of misfit dislocations that plays a key role in dictating structural and functional properties in this important class of materials. Prediction of a misfit dislocation network structure, given the chemistries forming the heterointerface, remains a challenging problem that requires highly specialized experimental synthesis and characterization or computation-intensive atomistic simulations. Here, we present a heuristic approach that allows us to qualitatively predict the structure of misfit dislocation networks in semicoherent ionic heterostructures. The predictionswithin the proposed and validated approach are based entirely on elastic effects and the nature of electrostatic interactions across the interface and, therefore, do not require any input from explicit simulations. In addition to providing an intuitive and rational justification of misfit dislocation network structure in semicoherent ionic heterostructures, our approach is expected to complement experimental and simulation-based efforts targeted at determining and quantifying misfit dislocation patterns.

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