First-Principles Study of Thermodynamics and Spin Transition in FeSiO3 Liquid at High Pressure
Abstract
The thermodynamic properties of iron silicate liquids at high pressures and temperatures are poorly constrained, even though they are important for understanding the thermal and chemical evolution of a magma ocean. Here we report the results of the P-V-T equation of state, thermodynamic properties, and spin transition of iron in FeSiO3 liquid at 2500-6000 K and pressure conditions spanning the entire mantle using first-principles molecular dynamics simulations. Our calculations predict that FeSiO3 liquid undergoes a linear high-to-low spin transition over a broad pressure interval (>296 GPa), and the spin state of iron in FeSiO3 liquid is mainly the high-spin state near the conditions of the core-mantle boundary. Our results of FeSiO3 liquid adiabats show that iron content has little effect on the adiabatic temperature profile of liquid (Mg,Fe)SiO3 in a magma ocean.
- Publication:
-
Geophysical Research Letters
- Pub Date:
- April 2019
- DOI:
- 10.1029/2018GL081421
- Bibcode:
- 2019GeoRL..46.3706S
- Keywords:
-
- FeSiO3 liquid;
- magma ocean;
- thermodynamics;
- spin transition;
- First-principles;
- high pressure