Ab initio elasticity and thermal equation of state of MgSiO3 perovskite

Artem R. Oganov, John P. Brodholt, G. David Price

Research output: Contribution to journalArticlepeer-review

138 Citations (Scopus)

Abstract

We have used high-temperature ab initio molecular dynamic simulations to study the equation of state of orthorhombic MgSiO3 perovskite under lower mantle pressure-temperature conditions. We have determined the Grüneisen parameter, γ, as a function of volume. Our state-of-the-art simulations, accurate to within 10%, resolve the long-standing controversy on thermal expansion (α) and Grüneisen parameter of MgSiO3 perovskite. Under ambient conditions we find the values for α and γ of 1.86 × 10-5 K-1 and 1.51, respectively, in excellent agreement with the latest experimental studies. Calculated elastic constants and the static equation of state at O K agree well with previous simulations. We have found no evidence for the high-temperature phase transitions of orthorhombic MgSiO3 perovskite to cubic or tetragonal phases at mantle temperatures.

Original languageEnglish
Pages (from-to)555-560
Number of pages6
JournalEarth and Planetary Science Letters
Volume184
Issue number3-4
DOIs
Publication statusPublished - 2001
Externally publishedYes

Keywords

  • Elastic constants
  • Equations of state
  • Gruneisen parameters
  • Lower mantle
  • Perovskite
  • Thermal expansion
  • Thermoelastic properties

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