Figure 2
From: First-principles study of point defects at a semicoherent interface
Top view of interfacial copper layer with single vacancy at the interface before and after relaxing using DFT.
(a) The structure was obtained by relaxing the interface with EAM1 which results in delocalization of the defect and formation of 4- and 5-atom rings. (b) Relaxing in DFT yields single compact vacancy. Lines and colors represent the in-plane bonds and coordination numbers respectively with orange being 6, green 5, cyan 4. The position of vacancy coincides with the misfit dislocation intersection.
