Davemaoite
CaSiO3
Vinet · Original · 2014
V₀
46.17
ų
Formula unit
K₀
203.500
GPa
Isothermal
K′
4.760
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 46.17 | ų | 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 |
|---|---|
| CaO | 1 |
| SiO2 | 1 |
Formula: CaSiO3
Conditions & method
- Tref
- 1000 K
- Pref
- —
- Structure
- other / unspecified
- Method
- molecular dynamicsfirst-principles molecular dynamics (FPMD, LDA), Mie-Grüneisen-Debye formulation
- Sample
- FPMD (LDA), this study, Vinet EoS fit
Source
- Paper
- P‐V‐T equation of state of cubic CaSiO3 perovskite from first‐principles comput…
- Authors
- Kenji Kawai; Taku Tsuchiya
- DOI
- 10.1002/2013jb010905
- Year
- 2014
- Journal
- Journal of Geophysical Research Solid Earth
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
Table 2: FPMD (LDA) (This Study; Vinet EoS): T_Ref = 1000 K, V0 = 46.17 Å3, K_T0 = 203.5 GPa, K'_T0 = 4.76; abstract: 'K_T0^1000K = 203.95 GPa, V0^1000K = 46.17 Å3/formula unit, γ0 = 1.576, and q = 0.96 within the framework of the Mie–Grüneisen–Debye formulation.'
Additional notes
theta0 K
1100 (fixed)
gamma0
1.576
q
0.96
abstract K T0 GPa
203.95
note
V0 given per formula unit (cubic Pv unit cell = 1 formula unit); reference temperature 1000 K because cubic phase is unstable at 300 K