Table 2.
DFT-calculated heat capacity (CP) of Fe-free minerals
| C P/(J/mol/K) at various T/K | |||||
|---|---|---|---|---|---|
| 298.15 | 400 | 600 | 800 | 1000 | |
| and | 120.3 (− 2.3) | 147.0 (− 2.4) | 175.6 (0.0) | 190.4 (1.4) | 198.7 (1.6) |
| sill | 120.8 (− 2.9) | 146.4 (− 2.5) | 174.6 (0.4) | 189.6 (1.9) | 198.2 (2.2) |
| ky | 122.0 (0.4) | 149.2 (− 0.1) | 177.4 (1.5) | 191.7 (2.2) | 199.7 (1.8) |
| mic | 204.8 (0.4) | 240.2 (0.4) | 281.8 (4.0) | 304.5 (5.8) | 317.5 (5.5) |
| ab | 203.4 (− 1.3) | 239.4 (− 1.6) | 281.5 (2.5) | 304.3 (4.8) | 317.5 (5.1) |
| fo | 118.1 (− 0.5) | 138.1 (1.5) | 158.0 (1.8) | 167.6 (0.2) | 172.8 (− 2.2) |
| di | 167.3 (0.7) | 195.5 (− 0.9) | 225.4 (0.9) | 240.9 (2.1) | 249.9 (2.0) |
| jd | 162.2 (− 2.0) | 191.4 (1.4) | 222.8 (5.3) | 239.3 (6.2) | 248.8 (5.0) |
| py | 326.9 (1.7) | 385.5 (0.3) | 445.0 (2.1) | 474.1 (1.3) | 489.5 (− 2.4) |
| gr | 331.3 (2.1) | 390.5 (0.7) | 448.7 (2.2) | 476.6 (1.1) | 491.2 (− 2.4) |
| ta | 325.6 (2.0) | 386.0 (− 0.5) | 449.8 (5.2) | 483.0 (9.2) | 502.2 (10.2) |
| pyp | 294.3 (0.5) | 353.9 (3.6) | 419.3 (3.9) | 453.9 (2.2) | 474.0 (− 0.1) |
| phl | 352.1 (− 2.7) | 412.9 (− 1.5) | 476.6 (1.6) | 509.7 (3.5) | 528.9 (4.4) |
| mu | 319.2 (− 2.7) | 379.8 (− 6.8) | 444.8 (− 8.7) | 479.7 (− 10.7) | 500.0 (− 13.7) |
| bru | 76.6 (− 0.6) | 90.3 (− 1.4) | 106.9 (2.4) | 119.1 (8.6) | 129.9 (15.0) |
| por | 82.7 (− 4.8) | 94.1 (− 4.3) | 107.7 (0.2) | 118.2 (4.7) | 127.9 (9.9) |
| tr | 657.9 (2.4) | 773.0 (− 5.2) | 894.0 (− 0.4) | 955.7 (1.6) | 990.2 (− 1.9) |
| per | 98.5 (0.8) | 110.1 (− 4.1) | 121.2 (− 1.4) | 127.0 (1.2) | 130.7 (1.5) |
Numbers in brackets give the deviations (CPcalc−CPref) from reference values (Holland and Powell 2011)