Molecular dynamics of stishovite melting

Abstract

The melting curve of stishovite is calculated using a newly developed interatomic potential and two-phase molecular dynamics simulation at constant pressure. The melting curve is consistent with experimental data at pressures up to 350 kbar. The interatomic potential is suitable for calculation of thermoelastic properties of silica phases over a wide pressure-temperature range. Stishovite is found to melt at a temperature 5850 ± 150 K at 1.4 Mbar pressure. The coordination number of silicon in the melt gradually changes from 4 to 6 along melting curve with increasing pressure.