Extended Data Fig. 1: NEB calculations of energy barriers for vacancy-assisted diffusion of O atoms with the absence (upper panel) and presence (lower panel) of interstitial H in Cu2O.
From: Dislocation-induced stop-and-go kinetics of interfacial transformations
a, Surface/subsurface: migration of an O atom in the second layer to a vacant lattice site in the topmost layer. b, Bulk: interlayer (1→0) and intralayer (2→0) O-vacancy exchanges. c, Cu2O/Cu interfacial ledge pinned at the mismatch dislocation core: migration of the O atom at the mismatch dislocation core to its adjacent, non-equivalent vacant lattice sites. d, Cu2O/Cu interface ledge away from the dislocation core by two Cu lattice spacings: migration of the O atom in front of the ledge to its adjacent, non-equivalent vacant lattice sites. e–h, Vacancy-assisted O diffusion along the same pathways as a–d with the presence of interstitial H in the Cu2O lattice.
