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Molecular dynamics simulations of seismic discontinuities and phase transitions of MgSiO3 from 4 to 6-coordinated silicate via a novel 5-coordinated phase
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March 26, 2015
Abstract
This paper reports detailed molecular dynamics simulations over a large pressure-temperature range (0-140 GPa and 300-2000 K) in the Earth’s mantle starting from the upper mantle phase enstatite MgSiO3. The simulated seismic velocities show several discontinuities corresponding to the phase transitions of enstatite. With increasing pressure, enstatite MgSiO3 transforms first to a new novel five-coordinated silicon phase, and then to the lower-mantle perovskite phase involving six-coordinated silicon atoms. The new intermediate phase is crystalline but orientationally disordered. The calculated seismic velocities and densities across the phase transitions for a pure MgSiO3 mantle are consistent with previous estimates. These studies suggest that the major discontinuities between the upper mantle, transition zone, and the lower mantle could arise partially due to the changes in the silicon coordination.
Received: 1999-12-16
Accepted: 2001-1-3
Published Online: 2015-3-26
Published in Print: 2001-5-1
© 2015 by Walter de Gruyter Berlin/Boston
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Articles in the same Issue
- Growth of megaspherulites in a rhyolitic vitrophyre
- Electron microscope study of the reaction olivine + H2O + TiO2 → titanian clinohumite + Titanian chondrodite synthesized at 8 GPa, 1300 K
- In situ discovery of shock-induced graphite-diamond phase transition in gneisses from the Ries Crater, Germany
- Evaluation of shear moduli and other properties of silicates with the spinel structure from IR spectroscopy
- Thermodynamics of the amphiboles: Anthophyllite-ferroanthophyllite and the ortho-clino phase loop
- Illumination of vein quartz textures in a porphyry copper ore deposit using scanned cathodoluminescence: Grasberg Igneous Complex, Irian Jaya, Indonesia
- Rare earth elements in synthetic zircon: Part 1. Synthesis, and rare earth element and phosphorus doping
- Rare-earth elements in synthetic zircon: Part 2. A single-crystal X-ray study of xenotime substitution
- Single-crystal in situ high-temperature structural investigation on strontium feldspar
- Evidence of heterovalent europium in zoned Llallagua apatite using wavelength dispersive XANES
- Characterization of manganese oxide mineralogy in rock varnish and dendrites using X-ray absorption spectroscopy
- Oxidation state and coordination of Fe in minerals: An Fe K-XANES spectroscopic study
- Mössbauer and XAS study of a green rust mineral; the partial substitution of Fe2+ by Mg2+
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- Molecular dynamics simulations of seismic discontinuities and phase transitions of MgSiO3 from 4 to 6-coordinated silicate via a novel 5-coordinated phase
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