Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations
10.1088/1674-0068/24/06/703-710 · 2011 · Chinese Journal of Chemical Physics
Zi‐Jiang Liu; Xiao Wei Sun; Cai‐Rong Zhang; Jianbo Hu; Ting Song; Jianhong Qi
7 EOS records from this paper
| Phase | Composition | Tref | V₀ | K₀ (GPa) | K′ | EOS model | Method note | Origin | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bridgmanite |
|
— | 162.88 ų Unit cell |
241 | 4 | third-order Birch-Murnaghan | — | Original | ||||||
| Bridgmanite |
|
— | 162.12 ų Unit cell |
— | — | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table I cites Hartree-Fock calculation ref [25] (D'Arco et al. 1994); sibling rows in this table cite different methods/sources (LDA, GGA, or experiment). | ||||||||||||||
| Bridgmanite |
|
— | 157.5 ų Unit cell |
— | — | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table I cites first-principles LDA calculation ref [26] (Wentzcovitch et al. 1995); sibling rows cite different methods/sources (HF, other LDA studies, GGA, or experiment). | ||||||||||||||
| Bridgmanite |
|
— | 162.47 ų Unit cell |
— | — | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table I cites first-principles LDA calculation ref [8] (Karki et al. 1997); sibling rows cite different methods/sources (HF, other LDA studies, GGA, or experiment). | ||||||||||||||
| Bridgmanite |
|
— | 164.1 ų Unit cell |
— | — | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table I cites first-principles LDA calculation ref [11] (Wentzcovitch et al. 2004); sibling rows cite different methods/sources (HF, other LDA studies, GGA, or experiment). | ||||||||||||||
| Bridgmanite |
|
— | 168.04 ų Unit cell |
— | — | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table I cites a first-principles GGA calculation (labeled ref [75] in the table); sibling rows cite different methods/sources (HF, LDA studies, or experiment). | ||||||||||||||
| Bridgmanite |
|
— | 162.45 ų Unit cell |
— | — | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table I cites experimental Brillouin scattering ref [5] (Yeganeh-Haeri), the only ambient-condition experiment; sibling rows are theoretical calculations. | ||||||||||||||