Papers

Aug, 2011

Lattice dynamics and thermodynamic properties of (Mg,Fe-2+)SiO3 postperovskite

JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH
  • Arnaud Metsue
  • ,
  • Taku Tsuchiya

Volume
116
Number
Language
English
Publishing type
Research paper (scientific journal)
DOI
10.1029/2010JB008018
Publisher
AMER GEOPHYSICAL UNION

Phonon dispersion relations and vibrational density of states of (Mg0.9375Fe0.0625)SiO3 postperovskite have been determined by direct first-principles calculations of the dynamical matrix up to 150 GPa. Incorporation of iron in the postperovskite phase, irrespective of the two investigated configurations and the spin state, was found to decrease the acoustic phonon frequencies but to have a minor effect on the optic modes at high frequencies. The phonon dispersion curves exhibit negative phonon frequencies below 10 GPa when iron is incorporated in the high or low spin state and indicate unstable dynamic structures. Then, the calculated phonon frequencies of dynamically stable structures are used to determine vibrational contributions to the Helmholtz free energy within the quasi-harmonic approximation. The high temperature equation of state and several thermodynamic properties are then derived for (Mg0.9375Fe0.0625)SiO3 postperovskite and compared with those of pure MgSiO3 postperovskite. The results show that a low concentration of iron, irrespective of high spin or low spin, in MgSiO3 postperovskite has a minor effect on the thermodynamic properties at pressure-temperature conditions of the lowermost part of the Earth's mantle.

Link information
DOI
https://doi.org/10.1029/2010JB008018
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000293912600001&DestApp=WOS_CPL
ID information
  • DOI : 10.1029/2010JB008018
  • ISSN : 2169-9313
  • eISSN : 2169-9356
  • Web of Science ID : WOS:000293912600001

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