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The Monte Carlo (MC) simulation technique is a powerful tool for the investigation of thermodynamic and kinetic phenomena in minerals, and is especially well suited to the study of cation ordering. We have performed MC simulations of eight end-member 2-3 spinels (X 2+  = Mg, Fe, Zn, Ni; X 3+  = Al, Fe) using pair interaction parameters, Ji, and chemical potentials, μ, derived from atomistic simulations. The Ji values for all but one of these spinels are remarkably similar, despite their different character (normal vs. inverse). The sign of μ, and hence the tendency to form a normal or inverse spinel, was correctly predicted in all cases. Agreement between the simulated and observed cation distributions as a function of temperature is good for the normal spinels and poor for the inverse spinels. Agreement could be greatly improved for the inverse spinels through relatively modest adjustments to the simulation parameters (usually increasing the strength of the tetrahedral-octahedral, T-O, interactions, and decreasing the magnitude of μ).

A Monte Carlo investigation of the thermodynamics of cation ordering in 2-3 spinels