Post-perovskite
MgSiO3
Keane · Original · 2016
Why this differs from similar rows?
'fit8': ab initio DFT-LDA theoretical data (not experimental XRD like sibling fits), all parameters free; V0 determined without extrapolation.
V₀
164.22
ų/cell
Formula unit
K₀
205.400
GPa
Isothermal
K′
5.069
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 164.22 | ų/cell | 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
- first-principles DFT / ab initioab initio (DFT, LDA)
- Sample
- fit8 (This study, ab initio LDA data, all parameters free)
Source
- Paper
- Experimental and theoretical thermal equations of state of MgSiO3 post-perovski…
- Authors
- Takeshi Sakai; Haruhiko Dekura; Naohisa Hirao
- DOI
- 10.1038/srep22652
- Year
- 2016
- Journal
- Scientific Reports
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
Table 1: Keane | 164.22±0.06 | 205.4±0.7 | 5.069±0.019 | γ0=1.495±0.005 | γ∞=0.818±0.012 | β=1.97±0.07 | θ0=995±17 | K∞′=2.627±0.002 | fit8 | Ab initio, LDA | This study
Additional notes
fit number
fit8
gamma0
1.495±0.005
gamma inf
0.818±0.012
beta
1.97±0.07
theta0 K
995±17
K inf prime
2.627±0.002
note
Theoretical data from -10 to 1200 GPa; V0 determined without extrapolation