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...
| Main Authors: | , , |
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| Format: | Journal Article |
| Published: |
Mineralogical Society of America
2009
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/46564 |