Computer Simulation Studies of Fe1-xO and Mn1-xO
We show how a combination of static simulation techniques and a mass-action treatment of defect equilibria may be used to study the defect structure of Mn1-xO, and to calculate the variation of x with p(O2). We find a defect model including 4:1 clusters with a variety of charge states may reproduce the observed behaviour. For Fe1-xO we update our last survey of defect cluster stabilities, and find the 12:4 cluster remains the favoured large defect aggregate. We also show that inter-defect interactions will favour the formation of defect clusters. Lastly, we use the mass-action method to show how the slightly higher binding energies of clusters in Fe1-xO, may account for the difference in behaviour of the two oxides.
KeywordsInteraction Energy Charge State Defect Model Lattice Energy Cation Vacancy
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