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Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions

Published online by Cambridge University Press:  05 July 2018

A. Bosenick ,
M. T. Dove ,
E. R. Myers ,
E. J. Palin ,
C. I. Sainz-Diaz ,
B. S. Guiton ,
M. C. Warren ,
M. S. Craig  and
S. A. T. Redfern
A. Bosenick
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK Present address: Martenshofweg 9, 24109 Kiel, Germany
M. T. Dove*
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK
E. R. Myers
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK Present address: Department of Pure Mathematics and Mathematical Statistics, University of Cambridge, 16 Mill Lane, Cambridge CB2 1SB, UK
E. J. Palin
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK
C. I. Sainz-Diaz
Affiliation:
Estacion Experimental del Zaidin, CSIC, C/Profesor Albareda, 1, 18008-Granada, Spain
B. S. Guiton
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK
M. C. Warren
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK Present address: Department of Earth Sciences, The University of Manchester, Manchester M13 9PL, UK
M. S. Craig
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK
S. A. T. Redfern
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK
*
*E-mail: martin@esc.cam.ac.uk
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Abstract

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 simulationcation orderinginteratomic potentialsphase transitionsaluminosilicates
Type
Research Article
Information
Mineralogical Magazine , Volume 65 , Issue 2 , April 2001 , pp. 193 - 219
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2001

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Footnotes

†

Corresponding author

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