Research Article
Pressure Prediction of Electronic, Anisotropic Elastic, Optical, and Thermal Properties of Quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti)
Table 3
Calculated theoretical Vickers hardness values of M2TiAlC2.
| Species | Pressure | Bond | () | | | Ω () | | (GPa) | (GPa) |
| Cr2TiAlC2 | 0 GPa | C-Cr C-Ti Al-Cr | 1.96 2.14 2.68 | 1.33 0.65 0.37 | 4 4 4 | 129.94 | 6.69 8.70 17.09 | 41.44 13.07 2.41 | 10.93 | 100 GPa | C-Cr C-Ti Al-Cr | 1.84 1.97 2.34 | 1.19 0.44
| 4 4 4 | 98.38 | 5.74 4.56 7.65 | 47.84 25.91
| 21 |
| Mo2TiAlC2 | 0 GPa | C-Mo C-Ti Al-Mo | 2.11 2.16 2.79 | 1.20 0.75 0.41 | 4 4 4 | 146.18 | 8.33 8.94 19.27 | 25.92 14.41 2.19 | 9.35 | 100 GPa | C-Mo C-Ti Al-Mo | 1.99 1.98 2.47 | 1.05 0.6
| 4 4 4 | 112.5 | 7.21 5.3 10.2 | 28.83 27.56
| 12.19 |
| Ti3AlC2 | 0 GPa | C-Ti C-Ti Al-Ti | 2.07 2.20 2.91 | 1.16 0.87 0.48 | 4 4 4 | 153.22 | 7.69 9.24 21.38 | 28.65 15.82 2.16 | 9.93 | 100 GPa | C-Ti C-Ti Al-Ti | 1.92 2.0 2.47 | 0.92 0.73
| 4 4 4 | 110.58 | 6.49 5.37 10.11 | 30.15 32.81
| 15.04 |
|
|