Computer modelling of the energies and vibrational properties of hydroxyl groups in a- and B-Mg2SiO4

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Computer modelling of the energies and vibrational properties of hydroxyl groups in a- and B-Mg2SiO4

The structure, formation energies and infrared (IR) active vibrational modes of hydrous defects in the iron free end members of two of the most important minerals of the Earth's mantle, a- and B-Mg2SiO4, are studied by atomic-scale computational modelling in order to identify the hydrogen incor...

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Bibliographic Details
Main Authors:	Walker, A., Demouchy, S., Wright, Kathleen
Format:	Journal Article
Published:	E.Schweizerbart'sche Velagsbuchhandlung 2006
Subjects:	nominally anhydrous minerals infrared spectroscopy wadsleyite computer simulation forsterite
Online Access:	http://www.schweizerbart.de/journals/ejm/ http://hdl.handle.net/20.500.11937/6478

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