Bridgmanite
FeSiO3
Vinet · Original · 2014
V₀
44.31
ų/f.u.
Formula unit
K₀
225
GPa
Isothermal
K′
4.420
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 44.31 | ų/f.u. | Formula unit | — |
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
- —
- Pref
- —
- Structure
- orthorhombic perovskite (Pbnm/Pnma)
- Method
- DFT+U / DFT+DMFTDFT GGA(PBE)+U static total energy calculations (PAW, Quantum Espresso, U=6.0, high-spin antiferromagnetic)
- Sample
- Table III, Pv row (DFT+U static calculation)
Source
- Paper
- Prediction of a potential high-pressure structure ofFeSiO3
- Authors
- R. E. Cohen; Yangzheng Lin
- DOI
- 10.1103/physrevb.90.140102
- Year
- 2014
- Journal
- Physical Review B
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
TABLE III: Parameters of the Vinet equation of state fitted to the GGA+U static total energy (V is volume, K is bulk modulus, K' = dK/dP ... subscripts 0 and 100 indicate the values at 0 and 100 GPa respectively.) Pv 44.31(34.27) 225(597) 4.42(3.34)
Additional notes
V100 A3 per FeSiO3
34.27
K100 GPa
597
Kp100
3.34
note
Static (T=0 K) DFT+U EOS; parameters fitted to E(V) data at eight volumes corresponding to pressures -10 to 150 GPa