Post-perovskite
MgSiO3
third-order Birch-Murnaghan · Original · 2022
V₀
42.56
ų/f.u.
Formula unit
K₀
194.910
GPa
Isothermal
K′
4.240
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 42.56 | 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 |
|---|---|
| MgO | 1 |
| SiO2 | 1 |
Formula: MgSiO3
Conditions & method
- Tref
- 300 K
- Pref
- —
- Structure
- post-perovskite (CaIrO3-type, Cmcm)
- Method
- molecular dynamicsab initio calculation (PHQ approach, AIMD, PBE-GGA); F(V) fitted to third-order finite strain expansion
- Sample
- Table I, PPv PBE
Source
- Paper
- Anharmonic thermodynamic properties and phase boundary across the postperovskit…
- Authors
- Zhen Zhang; Renata M. Wentzcovitch
- DOI
- 10.1103/physrevb.106.054103
- Year
- 2022
- Journal
- Physical review. B./Physical review. B
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
TABLE I. Calculated EOS parameters at 300 K ... PPv PBE: V0 = 42.56 Å3/MgSiO3, K0 = 194.91 GPa, K'0 = 4.24
Additional notes
exchange correlation
PBE-GGA