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
2001 Mineralogical magazine  
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
more » ... nets, 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.
doi:10.1180/002646101550226 fatcat:34hh5vc2n5hpbiv4cixsba6rqu