The ab initio study of the stability of low temperature Al/Si ordered albite, NaAlSi3O8

The energetics of different ordering schemes for NaAlSi3O8 (albite) were investigated by both empirical potential and ab initio methods. These computations indicate that the ordered structure of natural low albite, in which aluminum atoms reside on the T10 site, is favored by 30 meV (2.9 kJ/mol) ove...

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Bibliographic Details
Published inThe American mineralogist Vol. 85; no. 11-12; pp. 1681 - 1685
Main Authors Kenny, Steven D, McConnell, J. Desmond C, Refson, Keith
Format Journal Article
LanguageEnglish
Published Washington Mineralogical Society of America 01.11.2000
Walter de Gruyter GmbH
Subjects
albite
Aluminum
Atoms & subatomic particles
chemical ratios
enthalpy
feldspar group
framework silicates
lattice
Low temperature
Mineralogy
Minerals
order-disorder
plagioclase
silicates
stability
Temperature
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Summary:The energetics of different ordering schemes for NaAlSi3O8 (albite) were investigated by both empirical potential and ab initio methods. These computations indicate that the ordered structure of natural low albite, in which aluminum atoms reside on the T10 site, is favored by 30 meV (2.9 kJ/mol) over the corresponding structure in which aluminum atoms are ordered onto the T20 site. Permissible lattice relaxation of the T10 structure, with an associated substantial decrease in the γ lattice angle, is unique to the T10 structure and appears to be responsible for its substantially lower enthalpy.
ISSN:0003-004X
1945-3027
DOI:10.2138/am-2000-11-1211