Post-perovskite
MgSiO3 with 6.25 mol% Al2O3 via OVM (SiSiO -> AlAl□)
third-order Birch-Murnaghan · Original · 2005
Why this differs from similar rows?
6.25 mol% Al2O3 via the oxygen-vacancy-forming mechanism (OVM: SiSiO->AlAl+vacancy); sibling rows use different Al content/substitution mechanisms.
V₀
42.33
ų
Unit cell
K₀
194
GPa
Isothermal
K′
4.150
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 42.33 | ų | Unit cell | — |
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
- —
- Pref
- —
- Structure
- post-perovskite (CaIrO3-type, Cmcm)
- Method
- first-principles DFT / ab initiostatic ab-initio DFT (VASP, GGA), fit of internal energy vs volume
- Sample
- Table 1, Post-Perovskite, Substitution: OVM, 6.25 mol% Al2O3
Source
- Paper
- Effect of Al on the sharpness of the MgSiO3 perovskite to post‐perovskite phase…
- Authors
- S. Akber‐Knutson; Gerd Steinle‐Neumann; Paul D. Asimow
- DOI
- 10.1029/2005gl023192
- Year
- 2005
- Journal
- Geophysical Research Letters
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
Table 1: Post-Perovskite, OVM, 6.25 mol%, V0 = 42.33 Å^3, K0 = 194 GPa, K' = 4.15. Footnote: 'for 6.25 mol% Al2O3 in OVM this corresponds to 79/16 atoms'.
Additional notes
substitution mechanism
oxygen vacancy forming substitution (OVM): SiSiO -> AlAl□
normalization
normalized for approximately 5-atom unit cells; 79/16 atoms for OVM 6.25 mol%