Bridgmanite
MgSiO3
third-order Birch-Murnaghan · Original · 2022
V₀
40.15
ų/f.u.
Formula unit
K₀
255.720
GPa
Isothermal
K′
3.910
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 40.15 | 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
- orthorhombic perovskite (Pbnm/Pnma)
- Method
- molecular dynamicsab initio calculation (PHQ approach, AIMD, LDA); F(V) fitted to third-order finite strain expansion
- Sample
- Table I, Pv LDA
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 ... Pv LDA: V0 = 40.15 Å3/MgSiO3, K0 = 255.72 GPa, K'0 = 3.91. 'the isothermal equation of state (EOS) was obtained by fitting F(V) at several volumes to a third-order finite strain expansion'; 'temperature-dependent third-order Burch-Murnaghan EOS parameters, i.e., equilibrium volume (V0), bulk modulus (K0), and pressure derivative of the bulk modulus (K'0)'
Additional notes
exchange correlation
LDA
note
Static (0 K) energy plus anharmonic vibrational free energy; parameters are temperature-dependent, tabulated at 300 K