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Theoretical infrared spectrum of OH-defects in forsterite

Etienne Balan, Jannick Ingrin, Simon Delattre, Istvan Kovacs and Marc Blanchard
Theoretical infrared spectrum of OH-defects in forsterite (in EMPG XII Toulouse; Experimental mineralogy, petrology and geochemistry symposium, Jannick Ingrin (editor) and Mike Toplis (editor))
European Journal of Mineralogy (June 2011) 23 (3): 285-292

Abstract

The infrared spectroscopic properties of selected defects in forsterite are investigated by first-principles calculations, starting from previously proposed OH-incorporation mechanisms. The considered defects include the fully protonated M1 vacancy, fully protonated Si vacancy (hydrogarnet defect), and protonated Si vacancy associated with Ti incorporation at the M1 site ("titanoclinohumite" defect). Our findings establish that the previously proposed models for Mg and Ti defects are consistent with the observed infrared spectra. In contrast, a new model of Si defect is proposed, based on relative energies, vibrational frequencies, polarization properties and absorption coefficients. The theoretical results emphasize the critical role of the coupled vibration of OH groups in the relative intensities of OH stretching absorption bands. In contrast integrated absorption coefficients are less affected by coupling. The observed theoretical relation between the integrated absorption coefficient of OH defects and vibrational frequencies is consistent with recent experimental data.


ISSN: 0935-1221
EISSN: 1617-4011
Serial Title: European Journal of Mineralogy
Serial Volume: 23
Serial Issue: 3
Title: Theoretical infrared spectrum of OH-defects in forsterite
Title: EMPG XII Toulouse; Experimental mineralogy, petrology and geochemistry symposium
Author(s): Balan, EtienneIngrin, JannickDelattre, SimonKovacs, IstvanBlanchard, Marc
Author(s): Ingrin, Jannickeditor
Author(s): Toplis, Mikeeditor
Affiliation: Universite de Paris VI, Institut de Mineralogie et Physique des Milieux Condenses, Universite Paris VII,, Paris, France
Affiliation: Paul Sabatier University, Toulouse, France
Pages: 285-292
Published: 201106
Text Language: English
Publisher: Schweizerbart'sche Verlagsbuchhandlung (Naegele u. Obermiller), Stuttgart, Germany
Meeting name: Twelfth international symposium on Experimental mineralogy, petrology and geochemistry
Meeting location: Toulouse, FRA, France
Meeting date: 20100411April 11-14, 2010
References: 49
Accession Number: 2011-064933
Categories: Mineralogy of silicates
Document Type: Serial Conference document
Bibliographic Level: Analytic
Illustration Description: illus. incl. 2 tables
Secondary Affiliation: Universite de Lille I, FRA, FranceEotvos Lorand Geophysical Institute of Hungary, HUN, Hungary
Country of Publication: Germany
Secondary Affiliation: GeoRef, Copyright 2017, American Geosciences Institute. Abstract, copyright, Schweizerbart'sche Verlagsbuchhandlung. Reference includes data from GeoScienceWorld, Alexandria, VA, United States
Update Code: 201136
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