Bridgmanite
MgSiO3
third-order Birch-Murnaghan · Original · 1994
Why this differs from similar rows?
Lattice-dynamics (LD) quasi-harmonic simulation result at 500 K/0 GPa; sibling row uses a molecular-dynamics (MD) simulation instead, giving a slightly different K_T.
V₀
24.68
cm³/mol
Molar
K₀
237
GPa
Isothermal
K′
—
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 24.68 | 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
- first-principles DFT / ab initiolattice dynamics (LD) simulation (quasi-harmonic approximation, PARAPOCS code, IMAMOK pair potential)
- Sample
- Table 2, LD 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) LD 24.68, K_T/GPa LD 237(1). 'The K_T's, were obtained by fitting the simulated P-V relations to a third-order Birch-Murnaghan equation'. 'The isothermal bulk modulus at 500 K and 0 GPa, calculated by LD, is 237 GPa'.
Additional notes
alpha 10^-5 K^-1
3.75(7)
note
Volume and bulk modulus are simulation-derived, not experimental; K_T from BM3 fit to simulated P-V relations; no K' value reported.