Abstract
Studying the properties of the liquid phase of minerals at high pressure
is important to understand the structure and evolution of deep magma
oceans, as well as guiding high pressure experiments that reach the
conditions in the interiors of rocky planets. We use density functional
theory molecular dynamics (DFT-MD) and path integral Monte Carlo (PIMC)
simulations to generate a consistent equation of state (EOS) for liquid
MgSiO3 that spans across a wide range of temperatures and pressures. We
study its thermodynamic properties, such as the heat capacity, and
characterize the atomic structure of the liquid. From our simulations,
we are able to determine the onset of ionization of the inner electronic
shells and relate the thermodynamic properties to the electronic
structure. Finally, in order to guide future ramp and shock compression
experiments, we derive isentropic temperature-pressure profiles and
calculate the shock Hugoniot curve, which is in good agreement with
existing experimental data.