Bridgmanite
MgSiO3
third-order Birch-Murnaghan · Original · 1994
Why this differs from similar rows?
Molecular-dynamics (MD) simulation (with Wigner-Kirkwood quantum corrections) at 500 K/0 GPa; sibling row uses a lattice-dynamics (LD) simulation instead.
V₀
24.7
cm³/mol
Molar
K₀
236
GPa
Isothermal
K′
—
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 24.7 | cm³/mol | Molar | — |
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 |
| SiO2 | 1 |
Formula: MgSiO3
Conditions & method
- Tref
- 500 K
- Pref
- —
- Structure
- orthorhombic perovskite (Pbnm/Pnma)
- Method
- molecular dynamicsmolecular dynamics (MD) simulation (isothermal-isobaric ensemble, Wigner-Kirkwood quantum corrections, IMAMOK pair potential, 540-atom cell)
- Sample
- Table 2, MD simulation, 500 K / 0 GPa
Source
- Paper
- Comparison between the lattice dynamics and molecular dynamics methods: Calcula…
- Authors
- Masanori Matsui; G. D. Price; A. B. Patel
- DOI
- 10.1029/94gl01370
- Year
- 1994
- Journal
- Geophysical Research Letters
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
Table 2: T/K 500, P/GPa 0, V/(cm3/mol) MD 24.70, K_T/GPa MD 236(1). 'which is again in excellent agreement with the value obtained from MD of 236 GPa'. K_T's obtained by fitting simulated P-V relations to a third-order Birch-Murnaghan equation.
Additional notes
alpha 10^-5 K^-1
3.31(19)
note
Volume and bulk modulus are simulation-derived, not experimental; K_T from BM3 fit to simulated P-V relations; no K' value reported.