First‐principles calculation of the equation‐of‐state, stability, and polar optic modes of CaSiO3 perovskite
10.1029/96gl02624 · 1996 · Geophysical Research Letters
A. V. G. Chizmeshya; George H. Wolf; Paul F. McMillan
10 EOS records from this paper
| Phase | Composition | Tref | V₀ | K₀ (GPa) | K′ | EOS model | Method note | Origin | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Davemaoite |
|
— | 45.04 ų Unit cell |
241.800 | 4.150 | Birch-Murnaghan (order unspecified) | — | Original | ||||||
| Why this differs from similar rows: Static-lattice LAPW calculation with RKmax=7 basis-set cutoff (Table 1); sibling rows use RKmax=8 or RKmax=9, giving slightly different converged EOS values. | ||||||||||||||
| Davemaoite |
|
— | 45.02 ų Unit cell |
241 | 4.160 | Birch-Murnaghan (order unspecified) | — | Original | ||||||
| Why this differs from similar rows: Static-lattice LAPW calculation with RKmax=8 basis-set cutoff (Table 1); sibling rows use RKmax=7 or RKmax=9 instead. | ||||||||||||||
| Davemaoite |
|
— | 45.06 ų Unit cell |
238.200 | 4.180 | Birch-Murnaghan (order unspecified) | — | Original | ||||||
| Why this differs from similar rows: Static-lattice LAPW calculation with RKmax=9 basis-set cutoff, the value the authors adopt for subsequent analysis (Table 1); sibling rows use RKmax=7 or 8. | ||||||||||||||
| Davemaoite |
|
— | 44.99 ų Unit cell |
289.900 | 4.370 | Birch-Murnaghan (order unspecified) | — | Cited | ||||||
| Davemaoite |
|
300 K | 45.55 ų Unit cell |
237.900 | 4 | Birch-Murnaghan (order unspecified) | — | Original | ||||||
| Why this differs from similar rows: Thermally-corrected LAPW(9) fit with K0' fixed to 4 (constrained fit, denoted by asterisk in Table 2); sibling row fits the same data with K0' free (4.29). | ||||||||||||||
| Davemaoite |
|
300 K | 45.62 ų Unit cell |
227 | 4.290 | Birch-Murnaghan (order unspecified) | — | Original | ||||||
| Why this differs from similar rows: Thermally-corrected LAPW(9) fit with K0' free (unconstrained, =4.29, per the abstract and Table 2); sibling row instead fixes K0' to 4 on the same underlying data. | ||||||||||||||
| Davemaoite |
|
300 K | 45.43 ų Unit cell |
290.500 | 4 | Birch-Murnaghan (order unspecified) | — | Cited | ||||||
| Why this differs from similar rows: PHF (Sherman, 1993) thermally-corrected fit with K0' fixed to 4 (constrained fit, denoted by asterisk); sibling row uses the same PHF data but fits K0' freely (4.45). | ||||||||||||||
| Davemaoite |
|
300 K | 45.45 ų Unit cell |
278.300 | 4.450 | Birch-Murnaghan (order unspecified) | — | Cited | ||||||
| Why this differs from similar rows: PHF (Sherman, 1993) thermally-corrected fit with K0' free (=4.45); sibling row fixes K0' to 4 on the same underlying PHF data. | ||||||||||||||
| Davemaoite |
|
300 K | 45.59 ų Unit cell |
233 | 4 | Birch-Murnaghan (order unspecified) | — | Cited | ||||||
| Why this differs from similar rows: Refit of Wang et al. [1996] (WWG) XRD data with K0' fixed to 4.0; a different original dataset from the Mao et al. [1989] refit in sibling row 531. | ||||||||||||||
| Davemaoite |
|
300 K | 45.37 ų Unit cell |
281 | 4 | Birch-Murnaghan (order unspecified) | — | Cited | ||||||
| Why this differs from similar rows: Refit of Mao et al. [1989] DAC data (to 134 GPa, no pressure medium) with K0' fixed to 4.0; a different original dataset from the Wang et al. [1996] refit in sibling row 530. | ||||||||||||||