Fig. 6: Vacancy diffusion barriers in iron oxides.
From: Development of an atomic cluster expansion potential for iron and its oxides
Migration barriers of Fe and O vacancies in (a) Fe3O4 and in (b) α-Fe2O3. For Fe3O4, both tetrahedral and octahedral Fe vacancies are considered, both moving in a {100} plane. For Fe2O3, Fe and O atoms moving in different planes of the hexagonal lattice are considered: in the basal plane for both Fe and O, in the pyramidal plane for O, and along the c = [0001] axis for Fe. Large symbols correspond to DFT data computed in this work, all other symbols show the energy of each NEB image along the path predicted by the ACE potential.
