Akimotoite
MgSiO3
fourth-order Birch-Murnaghan · Original · 2002
V₀
45.03
ų
Unknown basis
K₀
182
GPa
Isothermal
K′
4.860
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 45.03 | 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
- 1000 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, 1000 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: 1000 K column: V, Å3 45.03; K_T, GPa 182; ∂K_T/∂P 4.86; ∂2K_T/∂P2, GPa−1 −0.051; ∂K_T/∂T, GPa K−1 −0.028.
Additional notes
d2KT dP2 GPa-1
-0.051
dKT dT GPa per K
-0.028
volume basis note
volume appears to be per formula unit