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First‐Principles Study of Thermodynamics and Spin Transition in FeSiO 3 Liquid at High Pressure
Author(s) -
Sun Yicheng,
Zhou Huiqun,
Yin Kun,
Lu Xiancai
Publication year - 2019
Publication title -
geophysical research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.007
H-Index - 273
eISSN - 1944-8007
pISSN - 0094-8276
DOI - 10.1029/2018gl081421
Subject(s) - thermodynamics , adiabatic process , silicate , mantle (geology) , high pressure , thermal , equation of state , materials science , physics , geophysics , astronomy
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 FeSiO 3 liquid at 2500–6000 K and pressure conditions spanning the entire mantle using first‐principles molecular dynamics simulations. Our calculations predict that FeSiO 3 liquid undergoes a linear high‐to‐low spin transition over a broad pressure interval (>296 GPa), and the spin state of iron in FeSiO 3 liquid is mainly the high‐spin state near the conditions of the core‐mantle boundary. Our results of FeSiO 3 liquid adiabats show that iron content has little effect on the adiabatic temperature profile of liquid (Mg,Fe)SiO 3 in a magma ocean.