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1 Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK
4 Estacion Experimental del Zaidin, CSIC, C/Profesor Albareda, 1, 18008-Granada, Spain
Corresponding author
The structural and thermodynamic properties of minerals are strongly affected by cation site-ordering processes. We describe methods to determine the main interatomic interactions that drive the ordering process, which are based on parameterizing model Hamiltonians using empirical interatomic potentials and/or ab initio quantum mechanics methods. The methods are illustrated by a number of case study examples, including Al/Si ordering in aluminosilicates, Mg/Ca ordering in garnets, simultaneous Al/Si and Mg/Al ordering in pyroxenes, micas and amphiboles, and Mg/Al non-convergent ordering in spinel using only quantum mechanical methods.
KEYWORDS: Monte Carlo simulation, cation ordering, interatomic potentials, phase transitions, aluminosilicates
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