Periclase
MgO
fourth-order Birch-Murnaghan · Original · 1990
V₀
18.66
ų
Unit cell
K₀
180.100
GPa
Isothermal
K′
4.150
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 18.66 | 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 |
|---|---|
| MgO | 1 |
Formula: MgO
Conditions & method
- Tref
- 300 K
- Pref
- —
- Structure
- B1 rocksalt (Fm-3m)
- Method
- first-principles DFT / ab initioab initio PIB model + quasi-harmonic lattice dynamics; fourth-order Birch fit of Helmholtz free energies vs volume
- Sample
- calculated, 300 K isotherm
Source
- Paper
- Calculated elastic and thermal properties of MGO at high pressures and temperat…
- Authors
- Donald G. Isaak; R. E. Cohen; Michael J. Mehl
- DOI
- 10.1029/jb095ib05p07055
- Year
- 1990
- Journal
- Journal of Geophysical Research Atmospheres
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
At P=0 and T=300 K the calculated primitive unit cell volume, 18.66 A^3 ... We obtain 180.1 GPa for K_T at 300 K and zero pressure ... Our value is 4.15 ... Table 1, 300 K Calculated: V = 18.66 A^3; K_T = 180.1 GPa; K_T' = 4.15; K_T'' = -0.026 GPa^-1.
Additional notes
K T double prime
-0.026 GPa^-1
alpha 300K
23.9x10^-6 K^-1 (calculated)
gamma 300K
1.45 (calculated)