Akimotoite
MgSiO3
fourth-order Birch-Murnaghan · Original · 2002
V₀
44.2
ų
Unknown basis
K₀
201
GPa
Isothermal
K′
4.640
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 44.2 | ų | Unknown basis | — |
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
- ilmenite (akimotoite)
- Method
- first-principles DFT / ab initiofirst-principles density functional perturbation theory (LDA) with quasi-harmonic approximation
- Sample
- first-principles QHA calculation (Table 3, 300 K column)
Source
- Paper
- First‐principles lattice dynamics and thermoelasticity of MgSiO3 ilmenite at hi…
- Authors
- Bijaya B. Karki; Renata M. Wentzcovitch
- DOI
- 10.1029/2001jb000702
- Year
- 2002
- Journal
- Journal of Geophysical Research Atmospheres
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
Table 3. Calculated Thermodynamic and Elastic Parameters at Zero Pressure: 300 K column: V, Å3 44.20; K_T, GPa 201; ∂K_T/∂P 4.64; ∂2K_T/∂P2, GPa−1 −0.042; ∂K_T/∂T, GPa K−1 −0.025.
Additional notes
d2KT dP2 GPa-1
-0.042
dKT dT GPa per K
-0.025
alpha 1e-5 per K
1.88
gamma
1.29
volume basis note
volume appears to be per formula unit