Bridgmanite
MgSiO3
third-order Birch-Murnaghan · Original · 2013
V₀
162.378
ų
Unit cell
K₀
244
GPa
Isothermal
K′
4
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 162.378 | 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 |
| SiO2 | 1 |
Formula: MgSiO3
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- orthorhombic perovskite (Pbnm/Pnma)
- Method
- first-principles DFT / ab initiofirst-principles DFT (CASTEP, plane-wave norm-conserving pseudopotentials, GGA-PW91), static P-V fit
- Sample
- Table 1, first-principles calculated cell at 0 K, 0 GPa
Source
- Paper
- Effect of substitution Fe2+ on physical properties of MgSiO3 perovskite at high…
- Authors
- Di Wu; Zhao Ji-jun; Tian Hua
- DOI
- 10.7498/aps.62.049101
- Year
- 2013
- Journal
- Acta Physica Sinica
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
表 1 理论计算得到的斜方晶系 Pbnm 空间群的 MgSiO3 ... 晶胞体积/Å^3 162.378 ... B0/GPa 244 ... B'0 4.0; 结合三阶 Birch-Murnaghan 物态方程, 我们分别计算了 0 K 下 MgSiO3 和 (Mg0.75, Fe0.25)SiO3 晶胞的体积模量 B0 和 0 GPa 下体积模量对压力的一阶导数 B'
Additional notes
lattice parameters
a=4.7859 Å, b=4.9180 Å, c=6.8989 Å
note
V0 is the DFT-optimized zero-pressure, zero-temperature unit-cell volume from Table 1 used with the 3rd-order BM EOS fit