post-aragonite CaCO3-Pmmn
CaCO3
third-order Birch-Murnaghan · Original · 2020
Why this differs from similar rows?
This study's 300 K fit with V0 fixed to the DFT-LDA value of Marcondes et al. (2016); other rows are unconstrained, use a different reference pressure, or are P-V-T fits.
V₀
97.76
ų
Unit cell
K₀
146.700
GPa
Isothermal
K′
3.400
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 97.76 | 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 |
| CO2 | 1 |
Formula: CaCO3
Conditions & method
- Tref
- 300 K
- Pref
- —
- Structure
- other / unspecified
- Method
- experiment (XRD / DAC / multianvil compression)synchrotron XRD in laser-heated diamond-anvil cell (PM: Ne), Au pressure scale (Fei et al. 2007)
- Sample
- This study, 300 K fit with V0 fixed to DFT-LDA value (Table 1)
Source
- Paper
- Thermal equation of state of post-aragonite CaCO3-Pmmn
- Authors
- Mingda Lv; Jiachao Liu; Eran Greenberg; Vitali B. Prakapenka; Susannah M. Dorfman
- DOI
- 10.2138/am-2020-7279
- Year
- 2020
- Journal
- American Mineralogist
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
We thus provide an additional fit to our 300 K P-V data with V0 fixed to 97.76 Å3 as predicted by DFT-LDA, yielding KT0 = 146.7 (±1.9) GPa and K'0 = 3.4(±0.1). Table 1: 97.76 (fixed) | 146.7(19) | 3.4(1) | XRD (PM: Ne) | This study.
Additional notes
V0 source
fixed to DFT-LDA value of Marcondes et al. (2016)