Extended Data Fig. 2: DFT calculations of O-vacancy formation energies and Cu-vacancy exchange barriers.
From: Dislocation-induced stop-and-go kinetics of interfacial transformations
Black arrows mark the O-vacancy formation (and the associated energy) at the interfacial ledge (2.1 eV) and terrace (2.6 eV), respectively, indicating that the Cu2O→Cu transformation occurs preferentially from the interfacial ledge, resulting in ledge flow. Blue arrows mark the interlayer Cu-vacancy exchange with and without the interfacial H, respectively, along two non-equivalent pathways in Cu2O. Green arrows mark atom-vacancy exchanges in the bulk of the Cu substrate. Cyan arrows mark the interfacial jumps of metallic Cu to the vacant site of the mismatch dislocation core in front of the interfacial ledge. Three non-equivalent types of atom-vacancy diffusion pathways are identified with the diffusion barriers in the range of 0.22 to 0.31 eV.
