May, 2007
First principles investigation of the postspinel transition in Mg2SiO4
GEOPHYSICAL RESEARCH LETTERS
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- Volume
- 34
- Number
- 10
- First page
- L10306 doi:10.1029/2007GL029462
- Last page
- Language
- English
- Publishing type
- Research paper (scientific journal)
- DOI
- 10.1029/2007GL029462
- Publisher
- AMER GEOPHYSICAL UNION
We have investigated the dissociation of iron free ringwoodite, Mg2SiO4 gamma-spinel, into MgO periclase and MgSiO3 perovskite using quasi-harmonic free energy computations within the local density approximation (LDA) and generalized gradient approximation (GGA). The transition pressure, P-tr, obtained from GGA is higher and in much better agreement with experimental measurements than its LDA counterpart. This can be rationalized by close inspection of GGA and LDA functional forms. The Clapeyron slope obtained from this calculation is - 2.9 - - 2.6 MPa/K. Surprisingly, we find a small decrease in bulk sound velocity across this transition. Our results are consistent with 64 +/- 12% ringwoodite volume fraction at the bottom of the transition zone.
- Link information
- ID information
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- DOI : 10.1029/2007GL029462
- ISSN : 0094-8276
- eISSN : 1944-8007
- Web of Science ID : WOS:000246845800002