Physics
Scientific paper
Jan 2001
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2001e%26psl.184..555o&link_type=abstract
Earth and Planetary Science Letters, Volume 184, Issue 3-4, p. 555-560.
Physics
52
Scientific paper
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 0 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.
Brodholt John P.
Oganov Artem R.
Price Geoffrey D.
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