Ferropericlase
MgO
unknown · Original · 2008
V₀
—
Unknown basis
K₀
180.100
GPa
Isothermal
K′
—
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
- —
- Structure
- B1 rocksalt (Fm-3m)
- Method
- first-principles DFT / ab initiointerionic potential model calculation (theoretical)
- Sample
- MgO crystals (theoretical calculation)
Source
- Paper
- Bulk Modulus and Equation of State Under the Effect of Highv Temperature and Hi…
- Authors
- Quan Liu
- DOI
- 10.1515/zna-2008-1-209
- Year
- 2008
- Journal
- Zeitschrift für Naturforschung A
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
Table 2. Values of the pressure P (GPa) and the bulk modulus BT (GPa) for MgO crystals at different interatomic separation r (A): at 300 K, r = 2.105, P = 0, BT = 180.1 (ab-initio value in parentheses: 180.1). Table 1: r(T0,0) = 2.105 A [1], deltaT0 = 4.78 [1], alphaBT = 5.042 MPa deg-1 [1]. Eq. (15): (d2phi/dr2)_{r=r(T0,0)} = 18 r(T0,0) BT(T0,0), i.e. the zero-pressure bulk modulus is used as an input to fix potential parameters.
Additional notes
note
No conventional EOS (e.g., Birch-Murnaghan/Vinet) fit is reported; no V0 or K' are given explicitly. V = 2r^3 with nearest-neighbour separation r(T0,0) = 2.105 A at 300 K and zero pressure.
r T0 0
2.105 A [ref 1]
delta T0 Anderson Gruneisen
4.78 [ref 1]
alpha BT product
5.042 MPa deg-1 [ref 1]
agreement
BT(300 K, 0 GPa) = 180.1 GPa matches the ab-initio PIB value of Isaak et al. [6] given in parentheses in Table 2