Molecular dynamics simulation of MgSiO3 perovskite and the 660-km seismic discontinuity

Details Molecular dynamics simulation of MgSiO3 perovskite and the 660-km seismic discontinuity Molecular dynamics simulation of MgSiO3 perovskite and the 660-km seismic discontinuity

Sep 2000

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2000pepi..121...77m&link_type=abstract

Physics of the Earth and Planetary Interiors, Volume 121, Issue 1-2, p. 77-84.

Physics

5

Scientific paper

Molecular dynamics (MD) simulation is applied to MgSiO3 perovskite (Pv), in which breathing shell model (BSM) is developed for oxygen ions to take account of non-central forces in crystals. MD simulation with BSM is found to be very successful in accurately reproducing the observed structural and elastic properties of MgSiO3 Pv over wide temperature and pressure ranges where experimental data are available. Based on newly developed BSM for MgSiO3 Pv together with previously obtained BSM for each MgO periclase (Pc) and Mg2SiO4 spinel (Sp), we use MD simulation to predict the density contrast between (Mg,Fe)2SiO4 Sp and (Mg,Fe)SiO3 Pv plus (Mg,Fe)O magnesiowüstite (Mw) at high-temperature and high-pressure conditions corresponding to the 660-km seismic discontinuity, and compare the resulting density contrast with seismologically measured data. Comparison of the MD density contrast (8.4%) with a seismic value (5%) recently obtained by analysing reflected P and S waves from the 660-km discontinuity requires an (Mg,Fe)2SiO4 content at this discontinuity to be 60% by volume, which is in harmony with about 60 vol.% for the (Mg,Fe)2SiO4 content in a pyrolite composition; while the density contrast from PREM (9.3%) demands an unreal (Mg,Fe)2SiO4 content of more than 100% at this discontinuity.

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