Papers

May, 2007

First principles investigation of the postspinel transition in Mg2SiO4

GEOPHYSICAL RESEARCH LETTERS
  • Yonggang G. Yu
  • ,
  • Renata M. Wentzcovitch
  • ,
  • Taku Tsuchiya
  • ,
  • Koichiro Umemoto
  • ,
  • Donald J. Weidner

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
DOI
https://doi.org/10.1029/2007GL029462
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000246845800002&DestApp=WOS_CPL
ID information
  • DOI : 10.1029/2007GL029462
  • ISSN : 0094-8276
  • eISSN : 1944-8007
  • Web of Science ID : WOS:000246845800002

Export
BibTeX RIS