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

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

Research output: Contribution to journalArticlepeer-review

79 Scopus citations

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.

Original languageEnglish
Pages (from-to)193-219
Number of pages27
JournalMineralogical Magazine
Volume65
Issue number2
DOIs
StatePublished - Apr 2001

Keywords

  • Aluminosilicates
  • Cation ordering
  • Interatomic potentials
  • Monte Carlo simulation
  • Phase transitions

ASJC Scopus subject areas

  • Geochemistry and Petrology

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