Preferential faceting of coherent interfaces in binary nanocrystals

The energetic stability of coherent interfaces in core-shell binary nanocrystals is studied by atomistic modeling. Universal trends in preferential facet orientations are found, depending on the sign of the lattice mismatch between the elements. The results are explained in terms of structural relaxation processes common to all systems analyzed. These findings have a general character, so that they can be useful to understand and predict equilibrium shapes of small inclusions in systems where the Wulff theorem fails due to non-negligible strain. © 2014 American Physical Society.