Table 2. Comparison of bulk modulus values with previous work. Since molecular dynamics methods rely on force fields, the reference values provided only include experimental and DFT theoretical values, with bold representing experimental values.
| Table | Phase | Formula | Ref. | This work |
|---|---|---|---|---|
| a.1 | Clinotobermorite-2M | Ca5Si6O17·5H2O | 93.5 (ref. 14) | 73.5 |
| a.2 | Clinotobermorite-1A | Ca5Si6O17·5H2O | 75.6 (ref. 40) | 71.26 |
| a.5 | Kenotobermorite-2M | Ca4Si6O15(OH)2·5H2O | 83.2,14 67.7 (ref. 40) | 70.4 |
| a.6 | Tobermorite-2M | Ca4.5Si6O16(OH)·5H2O | — | 57.5 |
| a.7 | Plombièrite-2M | Ca5Si6O16(OH)2·7H2O | 47,13 49.3,40 46 (ref. 41) | 44.4 |
| a.8 | Jennite | Ca9Si6O18(OH)6·8H2O | 64,15 56.1,40 43 (ref. 41) | 62.2 |
| b.1 | Foshagite | Ca4(Si3O9)(OH)2 | 73.6,40 74 (ref. 41) | 61.3 |
| b.2 | Nekoite | Ca3Si6O15·7H2O | 62.0,40 57 (ref. 41) | 58.1 |
| b.3 | Xonotlite | Ca6Si6O17(OH)2 | 66 (ref. 42) | 69.1 |
| b.4 | Calcium chondrodite | Ca5[SiO4]2(OH)2 | 82.3 (ref. 40) | 108.8 |
| b.5 | Afwillite | Ca3(SiO3OH)2·2H2O | 70.3 (ref. 40) | 77.0 |
| b.6 | α-C2SH | Ca2(HSiO4)(OH) | 71.9 (ref. 40) | 99.0 |
| b.7 | Dellaite | Ca6(Si2O7)(SiO4)(OH)2 | 82.2 (ref. 40) | 84.6 |
| b.8 | Jaffeite | Ca6[Si2O7](OH)6 | 66.1 (ref. 40) | 69.3 |
| b.9 | Rosenhahnite | Ca3Si3O8(OH)2 | 76.2 (ref. 40) | 75.0 |
| b.10 | Suolunite | CaSiO2.5(OH)·0.5H2O | 75.3 (ref. 40) | 61.3 |
| c.1 | Wollastonite | Ca3Si3O9 | 92.6 (ref. 43) | 80.4 |
| c.2 | Kilchoanite | Ca6(SiO4)(Si3O10) | 83.1 (ref. 40) | 108.6 |
| c.3 | Katoite hydrogarnet | Ca3Al2[OH]12 | — | 59.0 |
| d.1 | Tilleyite | Ca5Si2O7(CO3)2 | 69.7 (ref. 20) | 68.6 |
| d.4 | Spurrite | Ca5(SiO4)2(CO3) | 77,44 71.1 (ref. 20) | 52.1 |
| d.5 | Galuskinite | Ca7(SiO4)3(CO3) | 75.0 (ref. 20) | 79.7 |