Bridgmanite

MgSiO3

third-order Birch-Murnaghan · Original · 2011

V₀

162.88

Å³

Unit cell

K₀

241

GPa

Unknown

K′

dimensionless

Volume (V₀)

Value	Unit	Basis	Z
162.88	Å³	Unit cell	—

Reported value and unit are preserved as extracted. Z (formula units per cell) is not stored yet, so molar ↔ Å³/f.u. conversion is not applied automatically.

Composition

Oxide	Molar
MgO	1
SiO2	1

Formula: MgSiO3

Conditions & method

T_ref: —
P_ref: —
Structure: orthorhombic perovskite (Pbnm/Pnma)
Method: first-principles DFT / ab initio
first-principles DFT (GGA, pseudopotential plane-wave, CASTEP), static compression curve 0-150 GPa
Sample: Table I, GGA column (this study)

Source

Paper: Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from…
Authors: Zi‐Jiang Liu; Xiao Wei Sun; Cai‐Rong Zhang; Jianbo Hu; Ting Song; Jianhong Qi
DOI: 10.1088/1674-0068/24/06/703-710
Year: 2011
Journal: Chinese Journal of Chemical Physics
Origin: Original (measured or fitted in the source paper)

Evidence from the paper

Table I: V0/Å3 = 162.88 (GGA), B0/GPa = 241, B'0 = 4. Text: 'The calculated unit cell volumes at fixed values of applied hydrostatic pressure from 0 GPa to 150 GPa are used to construct the EOS, which is fitted to a third order Birch-Murnaghan equation [27]. We obtain, by least-squares fitting, the bulk modulus B0 and its pressure derivative B'0 at zero pressure.'

Additional notes

note

V0 is the static DFT equilibrium unit-cell volume; static (athermal) calculation, so K0 type is neither strictly isothermal nor adiabatic

a0 A

4.7943

b0 A

4.9241

c0 A

6.8992

B Hill adiabatic GPa

G GPa

E GPa

Poisson ratio

0.219

Debye temperature K