The structure and properties of two different modifications of moganite have been studied using density functional theory, and the results have been compared to quartz. It is shown that the enthalpy difference between quartz and moganite, whose structure can be understood as Brazil twinning of quartz on a unit cell length scale, is negligible. This explains the significant amount of moganite in fine-grained quartz samples, as well as the frequent occurrence of Brazilian twinning in quartz. The compression mechanism of moganite has been elucidated, and it is argued that moganite is significantly more compressible than quartz. Observed and calculated NMR spectra are compared, and it is found that the bonding in quartz and moganite is very similar, consistent with the results of a Mulliken population analysis. The elastic stiffness coefficients of moganite have been predicted, and it is shown that formal-charge shell model interatomic potentials appear to be more transferable from quartz to moganite than partial-charge rigid ion equivalents.

Theoretical investigation of moganite / Hantsch, U; Winkler, B; Pickard, Cj; Gale, Jd; Warren, Mc; Milman, V; Mauri, F. - In: EUROPEAN JOURNAL OF MINERALOGY. - ISSN 0935-1221. - 17:1(2005), pp. 21-30. [10.1127/0935-1221/2005/0017-0021]

Theoretical investigation of moganite

Mauri, F
2005

Abstract

The structure and properties of two different modifications of moganite have been studied using density functional theory, and the results have been compared to quartz. It is shown that the enthalpy difference between quartz and moganite, whose structure can be understood as Brazil twinning of quartz on a unit cell length scale, is negligible. This explains the significant amount of moganite in fine-grained quartz samples, as well as the frequent occurrence of Brazilian twinning in quartz. The compression mechanism of moganite has been elucidated, and it is argued that moganite is significantly more compressible than quartz. Observed and calculated NMR spectra are compared, and it is found that the bonding in quartz and moganite is very similar, consistent with the results of a Mulliken population analysis. The elastic stiffness coefficients of moganite have been predicted, and it is shown that formal-charge shell model interatomic potentials appear to be more transferable from quartz to moganite than partial-charge rigid ion equivalents.
2005
moganite; quartz; Brazil twinning; high pressure; density functionaltheory
01 Pubblicazione su rivista::01a Articolo in rivista
Theoretical investigation of moganite / Hantsch, U; Winkler, B; Pickard, Cj; Gale, Jd; Warren, Mc; Milman, V; Mauri, F. - In: EUROPEAN JOURNAL OF MINERALOGY. - ISSN 0935-1221. - 17:1(2005), pp. 21-30. [10.1127/0935-1221/2005/0017-0021]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1337080
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