中国物理B ›› 2020, Vol. 29 ›› Issue (10): 106102-.doi: 10.1088/1674-1056/ab9c01
Heng Liu(刘恒)1, Qing-Yang Fan(樊庆扬)1,†(), Fang Yang(杨放)1, Xin-Hai Yu(于新海)2, Wei Zhang(张伟)3, Si-Ning Yun(云斯宁)4,§‡
收稿日期:
2020-03-09
修回日期:
2020-05-25
接受日期:
2020-06-12
出版日期:
2020-10-05
发布日期:
2020-10-05
通讯作者:
Qing-Yang Fan(樊庆扬), Si-Ning Yun(云斯宁)
Heng Liu(刘恒)1, Qing-Yang Fan(樊庆扬)1,†, Fang Yang(杨放)1, Xin-Hai Yu(于新海)2, Wei Zhang(张伟)3, and Si-Ning Yun(云斯宁)4,‡
Received:
2020-03-09
Revised:
2020-05-25
Accepted:
2020-06-12
Online:
2020-10-05
Published:
2020-10-05
Contact:
†Corresponding author. E-mail: qyfan_About author:
中图分类号: (Theory of crystal structure, crystal symmetry; calculations and modeling)
Heng Liu(刘恒), Qing-Yang Fan(樊庆扬), Fang Yang(杨放), Xin-Hai Yu(于新海), Wei Zhang(张伟), Si-Ning Yun(云斯宁). [J]. 中国物理B, 2020, 29(10): 106102-.
Heng Liu(刘恒), Qing-Yang Fan(樊庆扬)†, Fang Yang(杨放), Xin-Hai Yu(于新海), Wei Zhang(张伟), and Si-Ning Yun(云斯宁)‡. tP40 carbon: A novel superhard carbon allotrope[J]. Chin. Phys. B, 2020, 29(10): 106102-.
"
Crystal | Method | a | b | c | V | ρ |
---|---|---|---|---|---|---|
tP40 carbon | GGA | 8.414 | 4.383 | 7.756 | 2.571 | |
LDA | 8.314 | 4.329 | 7.482 | 2.666 | ||
C64 | 7.180 | 2.511 | 6.022 | 2.562 | ||
Pnma-BN | GGA | 4.890 | 2.589 | 4.284 | 13.557 | |
LDA | 4.795 | 2.557 | 4.243 | 13.007 | ||
C96 | PW91 | 9.020 | 2.700 | |||
GGA | 9.004 | |||||
C72 | 9.460 | 11.760 | 1.690 | |||
Diamond | GGA | 3.566 | 11.341 | |||
3.566 | 11.337 | |||||
LDA | 3.526 | 10.961 | ||||
3.525 | 10.950 | |||||
Exp. | 3.567 | 11.346 |
"
tP40 | C64 | Pnma-BN | C96 | C72 | P carbon | Diamond | Diamond | |
---|---|---|---|---|---|---|---|---|
C11 | 542 | 598 | 392 | 623 | 273 | 754 | 1053 | 1076 |
C12 | 174 | 99 | 108 | 139 | 152 | 120 | 125 | |
C13 | 82 | 256 | 56 | |||||
C22 | 770 | |||||||
C23 | 116 | |||||||
C33 | 575 | 677 | 675 | 979 | ||||
C44 | 240 | 254 | 299 | 194 | 81 | 401 | 563 | 577 |
C55 | 272 | |||||||
C66 | 261 | 187 | 285 | |||||
B | 259 | 264 | 298 | 279 | 183 | 334 | 431 | 442 |
G | 234 | 217 | 227 | 219 | 75 | 360 | 522 | |
E | 540 | 510 | 543 | 521 | 198 | 795 | 1116 | |
v | 0.152 | 0.178 | 0.310 | 0.104 | 0.070 | |||
B/G | 1.106 | 1.220 | 2.46 | 0.928 | 0.826 |
"
vp/(m/s) | vs/(m/s) | vm/(m/s) | ΘD/K | B/G | |
---|---|---|---|---|---|
0 | 14908 | 9545 | 10487 | 1579 | 1.106 |
10 | 15271 | 9568 | 10538 | 1606 | 1.229 |
20 | 15483 | 9447 | 10434 | 1607 | 1.352 |
30 | 15886 | 9546 | 10559 | 1641 | 1.435 |
40 | 16039 | 9387 | 10409 | 1633 | 1.586 |
50 | 16280 | 9397 | 10443 | 1649 | 1.668 |
60 | 16584 | 9504 | 10558 | 1681 | 1.712 |
70 | 17051 | 9578 | 10659 | 1701 | 1.847 |
80 | 16898 | 9356 | 10423 | 1682 | 1.929 |
90 | 17036 | 9278 | 10349 | 1680 | 2.039 |
100 | 17184 | 9227 | 10303 | 1682 | 2.134 |
"
Pressure | A1 | A3 | Ba | Bc | ABa | ABc |
---|---|---|---|---|---|---|
0 | 1.008 | 1.421 | 807.58 | 721.47 | 1.00 | 0.893 |
10 | 0.994 | 1.487 | 928.01 | 817.32 | 1.00 | 0.881 |
20 | 0.981 | 1.491 | 1044.87 | 908.75 | 1.00 | 0.870 |
30 | 0.940 | 1.022 | 1179.82 | 990.59 | 1.00 | 0.840 |
40 | 0.932 | 0.932 | 1295.93 | 1081.51 | 1.00 | 0.835 |
50 | 0.922 | 0.984 | 1403.18 | 1160.81 | 1.00 | 0.827 |
60 | 0.910 | 1.159 | 1508.43 | 1241.13 | 1.00 | 0.823 |
70 | 0.765 | 1.307 | 1561.37 | 1619.36 | 1.00 | 1.037 |
80 | 0.865 | 1.338 | 1724.73 | 1394.34 | 1.00 | 0.808 |
90 | 0.825 | 1.440 | 1838.87 | 1456.74 | 1.00 | 0.792 |
100 | 0.813 | 1.567 | 1942.09 | 1529.97 | 1.00 | 0.788 |
"
Emax | Emin | Ratio | Gmax | Gmin | Ratio | vmax | vmin | Ratio | |
---|---|---|---|---|---|---|---|---|---|
0 | 595 | 480 | 1.24 | 261 | 184 | 1.42 | 0.31 | 0.09 | 3.44 |
10 | 631 | 490 | 1.29 | 272 | 180 | 1.51 | 0.37 | 0.10 | 3.70 |
20 | 651 | 500 | 1.30 | 283 | 177 | 1.60 | 0.41 | 0.11 | 3.73 |
30 | 683 | 607 | 1.13 | 282 | 225 | 1.25 | 0.35 | 0.14 | 2.50 |
40 | 718 | 584 | 1.23 | 286 | 207 | 1.38 | 0.41 | 0.14 | 2.93 |
50 | 748 | 619 | 1.21 | 293 | 219 | 1.34 | 0.41 | 0.15 | 2.73 |
60 | 779 | 635 | 1.23 | 314 | 223 | 1.41 | 0.43 | 0.15 | 2.87 |
70 | 994 | 626 | 1.59 | 368 | 212 | 1.74 | 0.48 | 0.12 | 4.00 |
80 | 835 | 621 | 1.34 | 335 | 208 | 1.61 | 0.49 | 0.15 | 3.27 |
90 | 864 | 615 | 1.41 | 348 | 202 | 1.72 | 0.52 | 0.15 | 3.47 |
100 | 888 | 604 | 1.47 | 358 | 195 | 1.84 | 0.55 | 0.14 | 3.92 |
"
P | (100) (010) | (011) (101) | (001) | (110) | (111) | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Emax | Emin | Ratio | Emax | Emin | Ratio | Emax | Emin | Ratio | Emax | Emin | Ratio | Emax | Emin | Ratio | |
0 | 555 | 480 | 1.16 | 562 | 480 | 1.17 | 595 | 480 | 1.24 | 595 | 548 | 1.09 | 595 | 520 | 1.14 |
10 | 604 | 490 | 1.23 | 595 | 490 | 1.21 | 631 | 490 | 1.29 | 631 | 585 | 1.08 | 631 | 543 | 1.16 |
20 | 645 | 500 | 1.29 | 618 | 500 | 1.24 | 651 | 500 | 1.30 | 651 | 613 | 1.06 | 651 | 563 | 1.16 |
30 | 683 | 607 | 1.13 | 627 | 607 | 1.03 | 616 | 607 | 1.01 | 683 | 615 | 1.11 | 642 | 614 | 1.05 |
40 | 718 | 614 | 1.17 | 645 | 607 | 1.06 | 614 | 584 | 1.05 | 718 | 584 | 1.23 | 660 | 584 | 1.13 |
50 | 748 | 626 | 1.19 | 662 | 626 | 1.06 | 626 | 619 | 1.01 | 748 | 619 | 1.21 | 683 | 619 | 1.10 |
60 | 779 | 635 | 1.23 | 688 | 635 | 1.08 | 704 | 635 | 1.11 | 779 | 688 | 1.17 | 710 | 665 | 1.07 |
70 | 994 | 626 | 1.59 | 708 | 626 | 1.13 | 758 | 626 | 1.21 | 994 | 708 | 1.40 | 765 | 665 | 1.15 |
80 | 835 | 621 | 1.34 | 713 | 621 | 1.15 | 765 | 621 | 1.23 | 835 | 711 | 1.74 | 765 | 664 | 1.15 |
90 | 864 | 615 | 1.40 | 720 | 615 | 1.17 | 801 | 615 | 1.30 | 864 | 713 | 1.21 | 801 | 675 | 1.19 |
100 | 888 | 604 | 1.47 | 735 | 604 | 1.22 | 839 | 604 | 1.39 | 888 | 725 | 1.22 | 839 | 656 | 1.28 |
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