Defect clustering in wüstite
作者： Licia Minervini , Robin W Grimes
DOI: 10.1016/S0022-3697(98)00273-X
关键词: Crystal structure 、 Cluster (physics) 、 Lattice (order) 、 Stacking 、 Molecular physics 、 Chemistry 、 Spinel 、 Cluster analysis 、 Crystallography 、 Wüstite 、 Binding energy
摘要: Abstract Atomistic simulation calculations based on the Mott–Littleton and supercell approaches have been used to investigate geometries of defect clusters in Fe 1− x O. Cluster binding energies predicted lattice parameters are as basis analysis. The results clearly rule out some such [8:3] [10:4] 〈100〉 stacking [4:1] units Koch–Cohen cluster. However, 〈111〉 spinel type many 〈110〉 yield which very close experimental data energetically stable. This implies that at lower end non-stoichiometry range a variety different will coexist.
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