FeSiO3 liquid
FeSiO3
fourth-order Birch-Murnaghan · Original · 2019
V₀
47.25
cm³/mol
Molar
K₀
2.217
GPa
Isothermal
K′
22.913
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 47.25 | cm³/mol | Molar | — |
Reported value and unit are preserved as extracted. Z (formula units per cell) is not stored yet, so molar ↔ ų/f.u. conversion is not applied automatically.
Composition
| Oxide | Molar |
|---|---|
| FeO | 1 |
| SiO2 | 1 |
Formula: FeSiO3
Conditions & method
- Tref
- 2500 K
- Pref
- —
- Structure
- other / unspecified
- Method
- molecular dynamicsfirst-principles molecular dynamics (FPMD), LDA + Hubbard U (U = 3.19 eV), VASP, NVT ensemble
- Sample
- FPMD simulation cell, 160 atoms (32 FeSiO3 units)
Source
- Paper
- First‐Principles Study of Thermodynamics and Spin Transition in FeSiO3 Liquid a…
- Authors
- Yicheng Sun; Huiqun Zhou; Kun Yin; Xiancai Lu
- DOI
- 10.1029/2018gl081421
- Year
- 2019
- Journal
- Geophysical Research Letters
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
The P-V-T EOS parameters we obtained are K_T0 = 2.217 GPa, K'_T0 = 22.913, K''_T0 = -175.628 GPa^-1, C'_V = 204.347 J/(mol K), A = -830 cm3 J mol^-2 K^-1, w = 20.291 cm3/mol, V_C = 29.110 cm3/mol, gamma(V_X) = 0.311, gamma' = -0.933, gamma'' = 1.144, and V0 = 47.25 cm3/mol. Here the isothermal EOS P_T0(V) at the reference temperature T0 = 2500 K is calculated using the fourth-order Birch-Murnaghan equation.
Additional notes
Kpp
-175.628
Kpp unit
GPa^-1
Kpp name
K''_T0 (second pressure derivative of K_T0)
Cv prime
204.347 J/(mol K)
A
-830 cm3 J mol^-2 K^-1
w
20.291 cm3/mol
V C
29.110 cm3/mol
gamma VX
0.311
gamma prime
-0.933
gamma double prime
1.144
V X reference volume
V_X = 40.72 cm3/mol is the volume of liquid ferrosilite (FeSiO3) at 1683 K under ambient pressure (Drewitt et al., 2013); used as scaling volume, cited experimental value
pressure corrections
Pulay correction (<0.5 GPa) and empirical LDA overbinding correction P_emp = 1.91 GPa applied following de Koker et al. (2008)
relevance note
Liquid FeSiO3 studied as Fe end-member of (Mg,Fe)SiO3 melt at deep-mantle / magma ocean conditions; not a solid lower-mantle phase (Pv/PPv/ferropericlase/CaPv)