Monte Carlo methods for the study of cation ordering in minerals

M. C. Warren; M. T. Dove; E. R. Myers; A. Bosenick; E. J. Palin; C. I. Sainz-Diaz; B. S. Guiton; S. A. T. Redfern

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Research Article| April 01, 2001

Monte Carlo methods for the study of cation ordering in minerals

M. C. Warren;

M. C. Warren

1

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

2

Present address: Department of Earth Sciences, The University of Manchester, Manchester M13 9PL, UK

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M. T. Dove;

M. T. Dove †

1

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

*

E-mail: [email protected]

†

Corresponding author

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E. R. Myers;

E. R. Myers

1

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

3

Present address: Department of Pure Mathematics and Mathematical Statistics, University of Cambridge, 16 Mill Lane, Cambridge CB2 1SB, UK

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A. Bosenick;

A. Bosenick

1

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

4

Present address: Martenshofweg 9, 24109 Kiel, Germany

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E. J. Palin;

E. J. Palin

1

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

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C. I. Sainz-Diaz;

C. I. Sainz-Diaz

5

Estacion Experimental del Zaidin, CSIC, C/Profesor Albareda, 1, 18008-Granada, Spain

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B. S. Guiton;

B. S. Guiton

1

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

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S. A. T. Redfern

1

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

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Author and Article Information

M. C. Warren

2

Present address: Department of Earth Sciences, The University of Manchester, Manchester M13 9PL, UK

1

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

M. T. Dove

*

E-mail: [email protected]

†

1

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

E. R. Myers

3

Present address: Department of Pure Mathematics and Mathematical Statistics, University of Cambridge, 16 Mill Lane, Cambridge CB2 1SB, UK

1

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

A. Bosenick

4

Present address: Martenshofweg 9, 24109 Kiel, Germany

1

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

E. J. Palin

1

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

C. I. Sainz-Diaz

5

Estacion Experimental del Zaidin, CSIC, C/Profesor Albareda, 1, 18008-Granada, Spain

B. S. Guiton

1

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

S. A. T. Redfern

1

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

†

Corresponding author

Publisher: Mineralogical Society of Great Britain and Ireland

First Online: 09 Mar 2017

Online ISSN: 1471-8022

Print ISSN: 0026-461X

Mineralogical Magazine (2001) 65 (2): 221–248.

Abstract

This paper reviews recent applications of Monte Carlo methods for the study of cation ordering in minerals. We describe the program Ossia99, designed for the simulation of complex ordering processes and for use on parallel computers. A number of applications for the study of long-range and short-range order are described, including the use of the Monte Carlo methods to compute quantities measured in an NMR experiment. The method of thermodynamic integration for the determination of the free energy is described in some detail, and several applications of the method to determine the thermodynamics of disordered systems are outlined.

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Monte Carlo methods for the study of cation ordering in minerals

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