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 |
|
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