Effect of chemistry on the stability and elasticity of the perovskite and post‐perovskite phases in the MgSiO3‐FeSiO3‐Al2O3 system and implications for the lowermost mantle
10.1029/2005gl023164 · 2005 · Geophysical Research Letters
Razvan Caracas; R. E. Cohen
16 EOS records from this paper
| Phase | Composition | Tref | V₀ | K₀ (GPa) | K′ | EOS model | Method note | Origin | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bridgmanite |
|
— | 40.78 ų/f.u. Formula unit |
232 | 3.860 | third-order Birch-Murnaghan | LDA | Original | ||||||||
| Bridgmanite |
|
— | 38.53 ų/f.u. Formula unit |
271 | 3.740 | third-order Birch-Murnaghan | GGA | Original | ||||||||
| Post-perovskite |
|
— | 40.8 ų/f.u. Formula unit |
203 | 4.190 | third-order Birch-Murnaghan | LDA | Original | ||||||||
| Post-perovskite |
|
— | 38.39 ų/f.u. Formula unit |
243 | 4.050 | third-order Birch-Murnaghan | GGA | Original | ||||||||
| Bridgmanite |
|
— | 42.67 ų/f.u. Formula unit |
231 | 4.030 | third-order Birch-Murnaghan | LDA | Original | ||||||||
| Post-perovskite |
|
— | 42.74 ų/f.u. Formula unit |
206 | 4.230 | third-order Birch-Murnaghan | LDA | Original | ||||||||
| Bridgmanite |
|
— | 44.12 ų/f.u. Formula unit |
237 | 4.160 | third-order Birch-Murnaghan | LDA | Original | ||||||||
| Bridgmanite |
|
— | 41.08 ų/f.u. Formula unit |
269 | 4.170 | third-order Birch-Murnaghan | GGA | Original | ||||||||
| Post-perovskite |
|
— | 44.38 ų/f.u. Formula unit |
212 | 4.280 | third-order Birch-Murnaghan | LDA | Original | ||||||||
| Why this differs from similar rows: LDA-functional value for ferromagnetic (FM) FeSiO3 post-perovskite; the GGA value for the same structure (V0=41.17, K0=244, K'=4.25) is given in the sibling row. | ||||||||||||||||
| Post-perovskite |
|
— | 41.17 ų/f.u. Formula unit |
244 | 4.250 | third-order Birch-Murnaghan | GGA | Original | ||||||||
| Why this differs from similar rows: GGA value (Perdew et al. 1996) for ferromagnetic (FM) FeSiO3 post-perovskite; the LDA value for the same structure (V0=44.38, K0=212, K'=4.28) is given in the sibling row. | ||||||||||||||||
| Post-perovskite |
|
— | 44.36 ų/f.u. Formula unit |
212 | 4.270 | third-order Birch-Murnaghan | LDA | Original | ||||||||
| Why this differs from similar rows: LDA-functional value for antiferromagnetic (AFM) FeSiO3 post-perovskite; the GGA value for the same structure is given in the sibling row. | ||||||||||||||||
| Post-perovskite |
|
— | 41.16 ų/f.u. Formula unit |
241 | 4.330 | third-order Birch-Murnaghan | GGA | Original | ||||||||
| Why this differs from similar rows: GGA-functional value (Perdew et al. 1996) for antiferromagnetic (AFM) FeSiO3 post-perovskite; the LDA value for the same structure is given in the sibling row. | ||||||||||||||||
| Bridgmanite |
|
— | 43.22 ų/f.u. Formula unit |
202 | 3.950 | third-order Birch-Murnaghan | LDA | Original | ||||||||
| Bridgmanite |
|
— | 39.93 ų/f.u. Formula unit |
223 | 4.220 | third-order Birch-Murnaghan | GGA | Original | ||||||||
| Post-perovskite |
|
— | 42 ų/f.u. Formula unit |
206 | 4.130 | third-order Birch-Murnaghan | LDA | Original | ||||||||
| Post-perovskite |
|
— | 38.78 ų/f.u. Formula unit |
231 | 4.380 | third-order Birch-Murnaghan | GGA | Original | ||||||||