Phase Relations in CaSiO3 System up to 100 GPa and 2500 K
10.1134/s0016702921080073 · 2021 · Geochemistry International
Dinara N. Sagatova; Anton Shatskiy; Nursultan E. Sagatov; Konstantin D. Litasov
15 EOS records from this paper
| Phase | Composition | Tref | V₀ | K₀ (GPa) | K′ | EOS model | Method note | Origin | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Davemaoite |
|
— | 44.702 ų Unit cell |
244 | 4.200 | Vinet | — | Original | ||||||
| Why this differs from similar rows: This work's LDA calculation (VASP, quasi-harmonic lattice dynamics); sibling row is this work's GGA-PBE calculation, a different DFT functional giving different V0/K0. | ||||||||||||||
| Davemaoite |
|
— | 46.828 ų Unit cell |
212 | 4.200 | Vinet | — | Original | ||||||
| Why this differs from similar rows: This work's GGA-PBE calculation (VASP, quasi-harmonic lattice dynamics); sibling row is this work's LDA calculation, a different DFT functional giving different V0/K0. | ||||||||||||||
| Davemaoite |
|
— | 45.56 ų Unit cell |
237 | 3.990 | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table 2 Theory compilation; this row cites Li et al. (2006) GGA, while sibling rows cite different original studies/methods (other theory or experiment). | ||||||||||||||
| Davemaoite |
|
— | 46.9 ų Unit cell |
219 | 4.080 | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table 2 Theory compilation; this row cites Jung, Oganov (2005) GGA, while sibling rows cite different original studies/methods (other theory or experiment). | ||||||||||||||
| Davemaoite |
|
— | 45.9 ų Unit cell |
228 | 4.300 | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table 2 Theory compilation; this row cites Akber-Knutson et al. (2002), using the VIBC ab initio Gordon-Kim model, distinct from the other theory/experiment rows. | ||||||||||||||
| Davemaoite |
|
— | 45.35 ų Unit cell |
241 | 4.140 | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table 2 Theory compilation; this row cites Karki, Crain (1998) LDA, while sibling rows cite different original studies/methods (other theory or experiment). | ||||||||||||||
| Davemaoite |
|
— | 45.62 ų Unit cell |
227 | 4.290 | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table 2 Theory compilation; this row cites Chizmeshya et al. (1996), using the LAPW-LDA method, distinct from the other theory/experiment rows. | ||||||||||||||
| Davemaoite |
|
— | 55.74 ų Unit cell |
263 | 4.130 | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table 2 Theory compilation; this row cites Wolf, Bukowinski (1987), using the MEG (modified electron gas) method, distinct from the other theory/experiment rows. | ||||||||||||||
| Davemaoite |
|
— | 45.58 ų Unit cell |
242 | 4.180 | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table 2 Theory compilation; this row cites Zhang et al. (2006), which used empirical potentials rather than fully ab initio methods, distinct from the other rows. | ||||||||||||||
| Davemaoite |
|
— | 45.38 ų Unit cell |
248 | 4 | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table 2 Experiment compilation; this row cites Ono et al. (2004); K' quoted as an unhedged 4, possibly fixed in that original fit, unlike some sibling experiment rows. | ||||||||||||||
| Davemaoite |
|
— | 45.58 ų Unit cell |
236 | 3.900 | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table 2 Experiment compilation; this row cites Shim et al. (2000), a different original experimental study than the other experiment rows in this table. | ||||||||||||||
| Davemaoite |
|
— | 45.58 ų Unit cell |
232 | 4.800 | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table 2 Experiment compilation; this row cites Wang et al. (1996), a different original experimental study than the other experiment rows in this table. | ||||||||||||||
| Davemaoite |
|
— | 45.37 ų Unit cell |
281 | 4 | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table 2 Experiment compilation; this row cites Mao et al. (1989); K' quoted as an unhedged 4, possibly fixed in that original fit, unlike some sibling experiment rows. | ||||||||||||||
| Davemaoite |
|
— | 45.58 ų Unit cell |
352 | 4 | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table 2 Experiment compilation; this row cites Tamai, Yagi (1989) DAC study; K' quoted as an unhedged 4, possibly fixed in that original fit, unlike some sibling experiment rows. | ||||||||||||||
| Davemaoite |
|
— | 45.58 ų Unit cell |
223 | 4 | unknown | — | Cited | ||||||
| Why this differs from similar rows: Table 2 Experiment compilation; this row cites Ricolleau et al. (2010); K' quoted as an unhedged 4, possibly fixed in that original fit, unlike some sibling experiment rows. | ||||||||||||||