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

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, simultaneou...

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Publication status:
Published

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Publisher copy:
10.1180/002646101550226

Authors


Bosenick, A More by this author
Sainz-Diaz, CI More by this author
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Journal:
MINERALOGICAL MAGAZINE
Volume:
65
Issue:
2
Pages:
193-219
Publication date:
2001-04-05
DOI:
EISSN:
1471-8022
ISSN:
0026-461X
URN:
uuid:e7584a6d-18c1-4baa-a03b-fb62a788521f
Source identifiers:
389727
Local pid:
pubs:389727

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