Atomistic simulations which were based upon the Mott-Littleton and super-cell approaches were used to investigate the geometries of defect clusters in Fe1-xO. Cluster binding energies and predicted lattice parameters were used as a basis for the analysis. The results clearly ruled out clusters such as [8:3] and [10:4], which were based upon a <100> stacking of [4:1] units, and the Koch-Cohen cluster. However, clusters which were based upon the <111> spinel-type stacking, and many which were based upon the <110>-type stacking, yielded results which were very close to experimental observations and which were energetically stable. It was concluded that various different clusters coexisted at the lower end of the non-stoichiometry range.

Defect Clustering in Wustite. L.Minervini, R.W.Grimes: Journal of the Physics and Chemistry of Solids, 1999, 60[2], 235-45