Incorporation of water in iron-free ringwoodite: A first-principles study

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Incorporation of water in iron-free ringwoodite: A first-principles study

The structures, infrared active OH stretching modes, and relative energies of OH-defects in ringwoodite(?-Mg2SiO4) have been studied by first-principles calculations based on density functionaltheory (DFT). Two types of fully protonated cationic defects in normal spinel were considered at 0and 20 GP...

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Bibliographic Details
Main Authors:	Blanchard, M., Balan, E., Wright, Kathleen
Format:	Journal Article
Published:	Mineralogical Society of America 2009
Subjects:	Ringwoodite infrared spectroscopy DFT Mg2SiO4 spinel hydrogen
Online Access:	http://hdl.handle.net/20.500.11937/46564

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