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A computational investigation of cation ordering phenomena in the binary spinel system MgAl2O4-FeAl2O4

Published online by Cambridge University Press:  05 July 2018

E. J. Palin  and
R. J. Harrison
E. J. Palin
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK
R. J. Harrison*
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK
*
E-mail: [email protected]
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Abstract

The systematics of cation ordering in binary spinel solid solutions have been investigated using an interatomic potential model combined with Monte Carlo simulations. The formalism to describe a system containing three cation species ordering over two non-equivalent sub-lattices is developed and the method applied to the MgAl2O4-FeAl2O4 binary solid solution. Our results compare favourably with experimental measurements of site-occupancy data, although the experiments display a slightly larger degree of non-ideality than the simulations. A possible kinetic origin of the non-ideal behaviour was examined by performing simulations in which only exchange of Mg and Fe2+ between tetrahedral and octahedral sites was permitted below the Al-blocking temperature of 1160 K. This approach improves the agreement with the experimental site occupancies, and suggests that the blocking temperature for moving Mg and Fe2+ between tetrahedral and octahedral sites is significantly lower than for moving Al

Keywords

spinelhercynitethermodynamicsMonte Carlo simulationscation ordering
Type
Research Article
Information
Mineralogical Magazine , Volume 71 , Issue 6 , December 2007 , pp. 611 - 624
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2007

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