MgO liquid (periclase melt, reference for (Mg,Fe)O ferropericlase liquid EOS)
MgO (pure, X_Fe = 0)
third-order Birch-Murnaghan · Original · 2016
V₀
30
ų
Unknown basis
K₀
16.600
GPa
Isothermal
K′
6.140
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 30 | ų | Unknown basis | — |
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 |
|---|---|
| MgO | 1 |
Formula: MgO
Conditions & method
- Tref
- 3000 K
- Pref
- —
- Structure
- other / unspecified
- Method
- molecular dynamicsfirst-principles molecular dynamics (spin-polarized GGA, projector-augmented wave, VASP)
- Sample
- FPMD simulation cell (64-atom supercell, NVT ensemble)
Source
- Paper
- Solid-liquid density and spin crossovers in (Mg, Fe)O system at deep mantle con…
- Authors
- Dipta B. Ghosh; Bijaya B. Karki
- DOI
- 10.1038/srep37269
- Year
- 2016
- Journal
- Scientific Reports
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
The first term (Equation 2) represents the reference isotherm (T0 = 3000 K) of pure MgO liquid taken to be the third order Birch-Murnaghan equation: V0 (ų) = 30.0, K0 (GPa) = 16.6, K0' = 6.14.
Additional notes
note
Reference isotherm of a global P(V,T,X) EOS for low-spin (Mg,Fe)O liquids; thermal and Fe-content terms given as B_TH = (0.11/V)[0.75 - ((V - V0)/V0)] and B_Fe = -(320/V)[0.007 + ((V - V0)/V0)] with V0 = 30 ų
pressure range
0 to 140 GPa
temperature range
3000 to 8000 K
Fe concentrations simulated
6.25, 12.5, 18.75 and 25%
spin state
EOS (Equation 2) describes all low-spin iron-bearing liquids; pure MgO reference isotherm at 3000 K