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High-pressure silica phase transitions: Implications for deep mantle dynamics and silica crystallization in the protocore

  • Pratik Kr. Das ORCID logo EMAIL logo , Chris E. Mohn , John P. Brodholt and Reidar G. Trønnes
Published/Copyright: June 30, 2020
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American Mineralogist
From the journal American Mineralogist Volume 105 Issue 7

Abstract

The subsolidus phase diagram of silica in the 80–220 GPa pressure range was determined by density functional theory (DFT). The transition pressures calculated using the generalized gradient approximation (GGA) in the static limit (at 0 K, without zero point vibrational energy) for the β-stishovite (CaCl2- structure) to seifertite and the seifertite to pyrite-type transitions are 95 and 213 GPa, respectively. These are in good agreement with those calculated using hybrid functionals, giving transition pressures of 96 and 215 GPa. This indicates that previous local density approximation (LDA) results underestimate the transition pressure by 10–15 GPa. Density functional perturbation theory calculations, carried out using GGA within the quasi-harmonic approximations, give Clapeyron slopes of 5.4 and –2.8 MPa/K for the β-stishovite to seifertite and seifertite to pyrite-type transitions, respectively. This suggests that the seifertite-forming transition occurs at 109 GPa (470 km above the core-mantle boundary, CMB) at an ambient mantle geotherm, whereas the pyrite-type transition occurs at 200 GPa (620 km below the CMB) at 4700 K, which is close to the core adiabat. We also calculate the equation of state and show that the stability of seifertite in the lowermost mantle contributes negative buoyancy to recycled oceanic crust, although not as much as in some previous studies. Nevertheless, the increased density of seifertite over β-stishovite may lead to layers with elevated proportions of basaltic material within the large low S-wave velocity provinces. The seifertite to pyrite-type silica transition in the outer core will affect the silica liquidus surface in the system Fe-Si-O and forms a basis for further investigations of silica crystallization in the protocore.

Keywords: Density functional theory; high-pressure silica polymorphs; deep mantle dynamics; silica crystallization in protocore; modified stishovite; seifertite; pyrite-type silica

Acknowledgments and Funding

Two anonymous reviewers provided useful corrections and suggestions for improvements. The Centre for Earth Evolution and Dynamics is funded by CoE-grant 223272 from the Research Council of Norway, and the computational resources are provided by the Norwegian infrastructure for high-performance computing via NOTUR grants NN9329 K and NN2916 K.

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Received: 2019-09-24
Accepted: 2020-01-22
Published Online: 2020-06-30
Published in Print: 2020-07-28

© 2020 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.2138/am-2020-7299
Keywords for this article
Density functional theory; high-pressure silica polymorphs; deep mantle dynamics; silica crystallization in protocore; modified stishovite; seifertite; pyrite-type silica

Articles in the same Issue

  1. Experimental determination of the solubility constant of kurnakovite, MgB3O3(OH)5·5H2O
  2. Elastic properties of majoritic garnet inclusions in diamonds and the seismic signature of pyroxenites in the Earth’s upper mantle
  3. Establishing a protocol for the selection of zircon inclusions in garnet for Raman thermobarometry
  4. Reversely zoned plagioclase in lower crustal meta-anorthosites: An indicator of multistage fracturing and metamorphism in the lower crust
  5. High-pressure silica phase transitions: Implications for deep mantle dynamics and silica crystallization in the protocore
  6. The Cr-Zr-Ca armalcolite in lunar rocks is loveringite: Constraints from electron backscatter diffraction measurements
  7. Effects of composition and pressure on electronic states of iron in bridgmanite
  8. Ti diffusion in feldspar
  9. Radiation-induced defects in montebrasite: An electron paramagnetic resonance study of O– hole and Ti3+ electron centers
  10. New IR spectroscopic data for determination of water abundances in hydrous pantelleritic glasses
  11. Experimental investigation of the effect of nickel on the electrical resistivity of Fe-Ni and Fe-Ni-S alloys under pressure
  12. An experimental approach to examine fluid-melt interaction and mineralization in rare-metal pegmatites
  13. Crystal-chemistry of sulfates from the Apuan Alps (Tuscany, Italy). VI. Tl-bearing alum-(K) and voltaite from the Fornovolasco mining complex
  14. Letter
  15. First-principles modeling of X-ray absorption spectra enlightens the processes of scandium sequestration by iron oxides
  16. Effects of the dissolution of thermal barrier coating materials on the viscosity of remelted volcanic ash
  17. New Mineral Names
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