Computer Science
Scientific paper
Oct 1994
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1994gecoa..58.4039b&link_type=abstract
Geochimica et Cosmochimica Acta, vol. 58, Issue 19, pp.4039-4047
Computer Science
45
Scientific paper
Molecular dynamics (MD) simulations of MgSiO 3 -perovskite and melt with the (1988) interatomic potential are used to resolve the problem of inconsistency between modeled and experimental melting curves. Equations of state for solid and liquid MgSiO 3 -perovskite are in agreement with experimental data and are useful for calculating densities at experimentally inaccessible temperatures and pressures. Comparison with the Preliminary Earth Model ( and , 1981) shows that the equation of state of MgSiO 3 -perovskite is consistent with seismic parameter for lower mantle. Two-phase MD simulations at constant pressure were also performed to calculate a melting curve of MgSiO 3 -perovskite in agreement with the recent experiments. Overheating does not exceed 400 K in accord with the theoretical estimate for finite systems. Extrapolation of meltings temperature to the coremantle boundary pressure (134 GPa) with the Simon equation gives temperature of 6400 K for MgSiO 3 -perovskite and shows that, according to accepted estimates of temperature at core-mantle boundary, MgSiO 3 -perovskite remains solid.
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