Davemaoite
CaSiO3
third-order Birch-Murnaghan · Cited · 2013
V₀
45.58
ų
Unit cell
K₀
236
GPa
Isothermal
K′
3.900
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 45.58 | 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 |
|---|---|
| CaO | 1 |
| SiO2 | 1 |
Formula: CaSiO3
Conditions & method
- Tref
- 300 K
- Pref
- —
- Structure
- other / unspecified
- Method
- molecular dynamicsexperimental P-V data fit (cited from Shim et al. [20]); combined with AIMD thermal pressure in this study
- Sample
- Table 1 (static parameters from Shim et al. [20], used with thermal pressure EOS fitted in this study)
Source
- Paper
- Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics
- Authors
- Shigeaki Ono
- DOI
- 10.3390/e15104300
- Year
- 2013
- Journal
- Entropy
- Origin
- Cited (quoted from earlier work)
Evidence from the paper
A fit of the volume-pressure data yielded volume and bulk modulus values of V0 = 45.58 Å3, KT0 = 236 GPa and K'T0 = 3.9 [20] for a third-order Birch-Murnaghan EOS [21]. Table 1: V0 (Å3) 45.58 a; KT0 (GPa) 236 a; K'T0 3.9 a. Key: KT0, isothermal bulk modulus at 0 GPa and 300 K; K'T0, first pressure derivation of the bulk modulus; V0, volume at 0 GPa and 300 K. a The parameters are from Shim et al. [20].
Additional notes
thermal pressure parameters this study
{
"alpha_KT(V0,T)": "0.0083(3) GPa/K",
"(dKT/dT)_V": "-0.0031(31) GPa/K",
"fitting_note": "A least squares fit of the high temperature data from the AIMD calculations yields αKT(V0, T) = 0.0083 and (δKT/δT)V = −0.0031"
}
cited source
Shim et al. [20]
note
This study is AIMD (VASP, PAW, GGA-PBE); static EOS parameters were adopted from experimental data to correct calculated pressures.