Crystal Structures and Mechanical Properties of Ca2C at High Pressure
Abstract
:1. Introduction
2. Results and Discussion
3. Computational Methods
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Phase | Ionic Radius (Å) | Charge Transfers (e) | |
---|---|---|---|
C | Ca | Ca → C | |
C2/m | 1.534 | 1.871 | 0.928 |
Pnma | 1.788 | 1.485 | 2.348 |
Phase | Pressure (GPa) | a (Å) | b (Å) | c (Å) | β (deg) | V (Å3) | |||||
---|---|---|---|---|---|---|---|---|---|---|---|
Pnma | 0 | 6.677 | 6.689 a | 4.384 | 4.389 a | 7.979 | 7.981 a | 233.58 | 234.32 a | ||
10 | 6.404 | 6.415 a | 4.150 | 4.154 a | 7.513 | 7.518 a | 199.68 | 200.35 a | |||
6.449 b | 4.157 b | 7.523 b | 201.7 b | ||||||||
30 | 5.919 | 5.929 a | 3.931 | 3.933 a | 7.195 | 7.204 a | 167.41 | 168.04 a | |||
C2/m | 0 | 7.166 | 3.775 | 15.490 | 122.9 | 351.59 | |||||
5 | 6.743 | 6.701 a | 3.594 | 3.587 a | 14.65 | 14.68 a | 122.8 | 122 a | 298.32 | ||
6.4 | 6.674 | 3.554 | 14.45 | 122.6 | 288.87 |
Pressure (GPa) | Pnma-Ca2C | C2/m-Ca2C | ||||
---|---|---|---|---|---|---|
0 | 50 | 100 | 0 | 6 | 6.4 | |
C11 | 92 | 212 | 454 | 32 | 78 | 71 |
C22 | 87 | 329 | 551 | 62 | 86 | 84 |
C33 | 67 | 331 | 523 | 56 | 80 | 86 |
C44 | 40 | 79 | 114 | 8 | 13 | 14 |
C55 | 26 | 97 | 137 | 19 | 23 | 20 |
C66 | 38 | 101 | 135 | 13 | 17 | 15 |
C12 | 23 | 158 | 250 | 11 | 26 | 28 |
C13 | 35 | 170 | 248 | 16 | 27 | 29 |
C23 | 27 | 185 | 347 | 7 | 18 | 23 |
C15 | −1 | 0.75 | 4 | |||
C25 | −1.4 | −0.06 | 3 | |||
C35 | 0.3 | 0.44 | −1.31 | |||
C46 | 0.04 | 2.65 | 2.67 | |||
B | 46 | 203 | 353 | 24 | 43 | 45 |
G | 30 | 75 | 122 | 15 | 21 | 19 |
E | 74 | 200 | 328 | 37 | 54 | 50 |
υ | 0.23 | 0.34 | 0.35 | 0.24 | 0.29 | 0.31 |
B/G | 1.53 | 2.71 | 2.89 | 1.60 | 2.05 | 2.37 |
Phase | Pressure (GPa) | AU | A1 | A2 | A3 | AB | AG |
---|---|---|---|---|---|---|---|
Pnma | 0 | 0.37 | 1.79 | 1.06 | 1.14 | 0.6 | 3.5 |
50 | 0.62 | 1.56 | 1.34 | 1.81 | 3.8 | 5.1 | |
100 | 0.15 | 0.95 | 1.44 | 1.06 | 1.3 | 1.2 | |
C2/m | 0 | 0.95 | 0.58 | 0.72 | 0.69 | 2.7 | 8.2 |
6 | 0.54 | 0.53 | 0.70 | 0.62 | 0.06 | 5.1 |
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Wei, Q.; Zhang, Q.; Zhang, M. Crystal Structures and Mechanical Properties of Ca2C at High Pressure. Materials 2016, 9, 570. https://doi.org/10.3390/ma9070570
Wei Q, Zhang Q, Zhang M. Crystal Structures and Mechanical Properties of Ca2C at High Pressure. Materials. 2016; 9(7):570. https://doi.org/10.3390/ma9070570
Chicago/Turabian StyleWei, Qun, Quan Zhang, and Meiguang Zhang. 2016. "Crystal Structures and Mechanical Properties of Ca2C at High Pressure" Materials 9, no. 7: 570. https://doi.org/10.3390/ma9070570