First principles investigation of the postspinel transition in Mg2SiO4

Details First principles investigation of the postspinel transition in Mg2SiO4 First principles investigation of the postspinel transition in Mg2SiO4

May 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007georl..3410306y&link_type=abstract

Geophysical Research Letters, Volume 34, Issue 10, CiteID L10306

Physics

17

Mineral Physics: Equations Of State, Mineral Physics: High-Pressure Behavior, Mineral Physics: Physical Thermodynamics

Scientific paper

We have investigated the dissociation of iron free ringwoodite, Mg2SiO4 γ-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.

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