Post-perovskite
100 mol% Al2O3 via CCM (MgSi -> AlAl)
third-order Birch-Murnaghan · Original · 2005
V₀
41.78
ų
Unit cell
K₀
201
GPa
Isothermal
K′
4.290
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 41.78 | 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 |
|---|---|
| Al2O3 | 1 |
Formula: 100 mol% Al2O3 via CCM (MgSi -> AlAl)
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: CCM, 100 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, CCM, 100 mol%, V0 = 41.78 Å^3, K0 = 201 GPa, K' = 4.29.
Additional notes
substitution mechanism
charge coupled mechanism (CCM): MgSi -> AlAl
normalization
All values have been normalized for approximately 5-atom unit cells