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

doi:10.1180/002646101550235

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

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	221-248
Number of pages	27
Journal	Mineralogical Magazine
Volume	65
Issue number	2
DOIs	https://doi.org/10.1180/002646101550235
Publication status	Published - Apr 2001

Keywords

Aluminosilicates
Cation ordering
Monte Carlo simulation
NMR
Phase transitions

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title = "Monte Carlo methods for the study of cation ordering in minerals",

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.",

keywords = "Aluminosilicates, Cation ordering, Monte Carlo simulation, NMR, Phase transitions",

author = "Warren, {M. C.} and Dove, {M. T.} and Myers, {E. R.} and A. Bosenick and Palin, {E. J.} and Sainz-Diaz, {C. I.} and Guiton, {B. S.} and Redfern, {S. A T}",

year = "2001",

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journal = "Mineralogical Magazine",

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T1 - Monte Carlo methods for the study of cation ordering in minerals

AU - Warren, M. C.

AU - Dove, M. T.

AU - Myers, E. R.

AU - Bosenick, A.

AU - Palin, E. J.

AU - Sainz-Diaz, C. I.

AU - Guiton, B. S.

AU - Redfern, S. A T

PY - 2001/4

Y1 - 2001/4

N2 - 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.

AB - 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.

KW - Aluminosilicates

KW - Cation ordering

KW - Monte Carlo simulation

KW - NMR

KW - Phase transitions

U2 - 10.1180/002646101550235

DO - 10.1180/002646101550235

M3 - Article

SN - 1471-8022

VL - 65

SP - 221

EP - 248

JO - Mineralogical Magazine

JF - Mineralogical Magazine

IS - 2

ER -

Monte Carlo methods for the study of cation ordering in minerals

Abstract

Keywords

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