Periclase
MgO
third-order Birch-Murnaghan · Original · 2017
V₀
—
Unknown basis
K₀
157.690
GPa
Isothermal
K′
4.040
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| — | — | 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 |
Formula: MgO
Conditions & method
- Tref
- 300 K
- Pref
- 0.000 GPa
- Structure
- B1 rocksalt (Fm-3m)
- Method
- first-principles DFT / ab initioab initio hybrid DFT (B3LYP), quasi-harmonic lattice dynamics
- Sample
- ab initio B3LYP, T = 300 K, P = 1 bar
Source
- Paper
- First Principles Thermodynamics of Minerals at HP–HT Conditions: MgO as a Proto…
- Authors
- Donato Belmonte
- DOI
- 10.3390/min7100183
- Year
- 2017
- Journal
- Minerals
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
"Ab initio B3LYP values of K_T, as obtained by a full phonon dispersion calculation of P-V-T relations fitted with a BM3-EOS ... in excellent agreement with the experimental results ... in the range T = 300–1800 K at P = 1 bar"; Table 1: T = 300 K, K_T (B3LYP) = 157.69 GPa; Table 2: T = 300 K, K'_T (B3LYP) = 4.04.
Additional notes
V T 298K
11.444 cm³/mol (Table A1, molar volume at 298.15 K, not a fitted V0)