Comparison between the lattice dynamics and molecular dynamics methods: Calculation results for MgSiO3 perovskite
10.1029/94gl01370 · 1994 · Geophysical Research Letters
Masanori Matsui; G. D. Price; A. B. Patel
4 EOS records from this paper
| Phase | Composition | Tref | V₀ | K₀ (GPa) | K′ | EOS model | Method note | Origin | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bridgmanite |
|
500 K | 24.68 cm³/mol Molar |
237 | — | third-order Birch-Murnaghan | — | Original | ||||||
| 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. | ||||||||||||||
| Bridgmanite |
|
500 K | 24.7 cm³/mol Molar |
236 | — | third-order Birch-Murnaghan | — | Original | ||||||
| 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. | ||||||||||||||
| Bridgmanite |
|
1000 K | 25.25 cm³/mol Molar |
200 | — | third-order Birch-Murnaghan | — | Original | ||||||
| Why this differs from similar rows: Lattice-dynamics (LD) quasi-harmonic simulation result at 1000 K/0 GPa; sibling row uses a molecular-dynamics (MD) simulation instead, giving K_T=208 GPa versus 200 GPa here. | ||||||||||||||
| Bridgmanite |
|
1000 K | 25.19 cm³/mol Molar |
208 | — | third-order Birch-Murnaghan | — | Original | ||||||
| Why this differs from similar rows: Molecular-dynamics (MD) simulation (with quantum corrections) at 1000 K/0 GPa; sibling row uses a lattice-dynamics (LD) simulation instead. | ||||||||||||||