Periclase
MgO
fourth-order Birch-Murnaghan · Original · 1997
V₀
—
Unknown basis
K₀
159.700
GPa
Isothermal
K′
4.260
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
- —
- Pref
- —
- Structure
- B1 rocksalt (Fm-3m)
- Method
- first-principles DFT / ab initiofirst-principles pseudopotential (LDA), static P-V calculations to 150 GPa
- Sample
- first-principles simulation (this study)
Source
- Paper
- Structure and elasticity of MgO at high pressure
- Authors
- Bijaya B. Karki; Lars Stixrude; Stewart J. Clark; M. C. Warren; Graeme J. Ackland; Jason Crain
- DOI
- 10.2138/am-1997-1-207
- Year
- 1997
- Journal
- American Mineralogist
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
The pressure-volume results were fitted to the fourth-order Birch-Murnaghan equation of state ... yielding the zero-pressure bulk modulus and its first and second pressure derivatives as follows: K0 = 159.7 GPa, K'0 = 4.26, and K''0 = -0.026 GPa^-1. Table 1: This study a0 = 4.2506 A, K0 = 159.7, K'0 = 4.26, K''0 = -0.026.
Additional notes
K0 double prime
-0.026 GPa^-1
a0 lattice constant
4.2506 Å
K0 type note
static (athermal) calculation: adiabatic and isothermal bulk moduli are identical
G0
121.5 GPa
G0 prime
2.18
G0 double prime
-0.034 GPa^-1