Citation: Cao Ai-Hua, Wu Bo, Gan Li-Hua. Pc-carbon:A Possible Superhard Monoclinic Carbon Allotrope[J]. Acta Chimica Sinica, ;2019, 77(5): 455-460. doi: 10.6023/A19010017 shu

Pc-carbon:A Possible Superhard Monoclinic Carbon Allotrope

Cao Ai-Hua ^a ,
Wu Bo ^b ,
Gan Li-Hua ^a,,

a.
School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China
b.
Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China

Corresponding author: Gan Li-Hua, ganlh@swu.edu.cn
Received Date: 9 January 2019
Available Online: 1 May 2019
Fund Project: Project supported by the National Natural Science Foundation of China (Nos. 51472208, 51772300)the National Natural Science Foundation of China 51772300the National Natural Science Foundation of China 51472208

Figures(7)

In this paper, we predicted a superhard carbon phase (Pc-carbon) by using CALYPSO software. The crystal structure belongs to monoclinic system with the space group Pc. We have studied the electronic and mechanical properties of Pc-carbon by first principles calculations. The calculated total energy per atom of Pc-carbon have a minimum value of -8.08 eV, confirming that the optimized structure is stable. And the minimum total energy per atom of Pc-carbon is higher than diamond and graphite, suggesting that the Pc-carbon should be thermodynamically metastable comparing diamond and graphite. There are no imaginary frequency throughout the entire Brillouin zone in the phonon dispersion, confirming the dynamical stability of Pc-carbon up to 100 GPa. The elastic constants of Pc-carbon follow the Born mechanical stability criteria, demonstrating the mechanical stability of Pc-carbon. The calculated B/G value and Poisson's ratio show that Pc-carbon is brittle. The calculated Vickers hardness value of Pc-carbon is 87.6 GPa, which is much larger than the minimal value for a superhard materials (40 GPa), indicating Pc-carbon is a potential superhard material. The Vickers hardness of Pc-carbon is less than that of diamond and M-carbon, but is comparable to that of bct-C₄ and Ibam-C. In addition, the ideal tensile and shear strengths of Pc-carbon (65.8 and 56.5 GPa) are comparable to those of c-BN (55.3 and 58.3 GPa), suggesting that Pc-carbon may have similar tensile and shear resistance to c-BN. The elastic anisotropy index A^U is 0.35, indicating that Pc-carbon is elastic anisotropic; the fractional anisotropy ratio of bulk modulus A_B and shear modulus A_G are 0.010 and 0.032, suggesting that the bulk modulus and shear modulus of Pc-carbon are all elastic anisotropic. The hydrostatic calculations of Pc-carbon indicate that Pc-carbon have excellent incompressibility as the pressure is increased up to 100 GPa. And Pc-carbon is an ultra-incompressible material like other carbon allotropes. The calculated band gap of Pc-carbon is estimated to be 0.99 eV, indicating that Pc-carbon is an indirect band gap semiconductor. The PDOS of Pc-carbon reflects significant sp³ hybridization between atomic orbitals, which leads to the superhard properties of Pc-carbon. Therefore, Pc-carbon is a potential superhard semiconductor material.
- carbon,
- first principles calculations,
- superhard materials,
- Vickers hardness
1. [1]
  Hanfland, M.; Beister, H.; Syassen, K. Phys. Rev. B 1989, 39, 12598. doi: 10.1103/PhysRevB.39.12598
2. [2]
  Bundy, F. P.; Bassett, W. A.; Weathers, M. S.; Hemley, R. J.; Mao, H. K.; Goncharov, A. F. Carbon 1996, 34, 141. doi: 10.1016/0008-6223(96)00170-4
3. [3]
  Kroto, H. W.; Heath, J. R.; O'brien, S. C.; Curl, R. F.; Smalley, R. E. Nature 1985, 318, 162. doi: 10.1038/318162a0
4. [4]
  Iijima, S. Nature 1991, 354, 56. doi: 10.1038/354056a0
5. [5]
  Li, Q.; Ma, Y. M.; Oganov, A. R.; Wang, H. B.; Wang, H.; Xu, Y.; Cui, T.; Mao, H. K.; Zou, G. Phys. Rev. Lett. 2009, 102, 175506. doi: 10.1103/PhysRevLett.102.175506
6. [6]
  Mao, W. L.; Mao, H.; Eng, P. J.; Trainor, T. P.; Newville, M.; Kao, C.; Heinz, D. L.; Shu, J.; Meng, Y.; Hemley, R. J. Science 2003, 302, 425. doi: 10.1126/science.1089713
7. [7]
  Umemoto, K.; Wentzcovitch, R. M.; Saito, S.; Miyake, T. Phys. Rev. Lett. 2010, 104, 125504. doi: 10.1103/PhysRevLett.104.125504
8. [8]
  Sheng, X. L.; Yan, Q. B.; Ye, F.; Zheng, Q. R.; Su, G. Phys. Rev. Lett. 2011, 106, 155703. doi: 10.1103/PhysRevLett.106.155703
9. [9]
  Wang, J. T.; Chen, C. F.; Kawazoe, Y. Phys. Rev. Lett. 2011, 106, 075501. doi: 10.1103/PhysRevLett.106.075501
10. [10]
  Wang, J. T.; Chen, C. F.; Kawazoe, Y. Phys. Rev. B 2012, 85, 033410.
11. [11]
  Wei, Q.; Zhang, M. G.; Yan, H. Y.; Lin, Z. Z.; Zhu, X. M. EPL 2014, 107, 27007. doi: 10.1209/0295-5075/107/27007
12. [12]
  Cao, A. H.; Zhao, W. J.; Zhou, Q. Y.; Liu, S. L.; Gan, L. H. Chem. Phys. Lett. 2019, 714, 119.
13. [13]
  Eberhart, R.; Kennedy, J. Proceedings of the Sixth International Symposium on Micro Machine and Human Science, Japan, 1995, p. 39.
14. [14]
  Wang, Y. C.; Lv, J.; Zhu, L.; Ma, Y. M. Comput. Phys. Commun. 2012, 183, 2063. doi: 10.1016/j.cpc.2012.05.008
15. [15]
  Wang, H.; Wang, Y. C.; Lv, J.; Li, Q.; Zhang, L. J.; Ma, Y. M. Comput. Mater. Sci. 2016, 112, 406. doi: 10.1016/j.commatsci.2015.09.037
16. [16]
  Shi, S. Q; Gao, J.; Liu, Y.; Zhao, Y.; Wu, Q.; Ju, W. W.; Ouyang, C. Y.; Xiao, R. J. Chin. Phys. B 2016, 25, 018212. doi: 10.1088/1674-1056/25/1/018212
17. [17]
  Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133. doi: 10.1103/PhysRev.140.A1133
18. [18]
  Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864. doi: 10.1103/PhysRev.136.B864
19. [19]
  Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/PhysRevB.54.11169
20. [20]
  Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. J. Phys. Condens. Matter. 2002, 14, 2717. doi: 10.1088/0953-8984/14/11/301
21. [21]
  Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. doi: 10.1103/PhysRevLett.77.3865
22. [22]
  Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
23. [23]
  Kittel, C. Introduction to Solid State Physics, John Wiley & Sons, New York, 1996.
24. [24]
  Wu, Z. J.; Zhao, E. J.; Xiang, H. P.; Hao, X. F.; Liu, X. J.; Meng, J. Phys. Rev. B 2007, 76, 054115. doi: 10.1103/PhysRevB.76.054115
25. [25]
  Hill, R. Proc. Phys. Soc. 1952, 65, 349. doi: 10.1088/0370-1298/65/5/307
26. [26]
  Pugh, S. F. Philos. Mag. 1954, 45, 833.
27. [27]
  Frantsevich, I. N.; Voronov, F. F.; Bokuta, S. A. Elastic Constants and Elastic Moduli of Metals and Insulators Handbook, Naukova Dumka, Kiev, 1983, pp. 60~180.
28. [28]
  Gao, F. M.; He, J. L.; Wu, E. D.; Liu, S. M.; Yu, D. L.; Li, D. C.; Zhang, S. Y.; Tian, Y. J. Phys. Rev. Lett. 2003, 91, 015502. doi: 10.1103/PhysRevLett.91.015502
29. [29]
  Andrievski, R. A.; Refract, I, J. Met. Hard Mater. 2001, 19, 447. doi: 10.1016/S0263-4368(01)00023-3
30. [30]
  Ranganathan, S. I.; Ostoja-Starzewski, M. Phys. Rev. Lett. 2008, 101, 055504. doi: 10.1103/PhysRevLett.101.055504
31. [31]
  Chung, D. H.; Buessem, W. R. J. Appl. Phys. 1967, 38, 2010. doi: 10.1063/1.1709819
32. [32]
  Nye, J. F. Physical Properties of Crystals:Their Representation by Tensors and Matrices, Oxford University Press, 1985.
33. [33]
  Zhang, R. F.; Veprek, S. Phys. Rev. B 2008, 77, 172103. doi: 10.1103/PhysRevB.77.172103
1. [1]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
2. [2]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
3. [3]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
4. [4]
  Zhaomei LIU , Wenshi ZHONG , Jiaxin LI , Gengshen HU . Preparation of nitrogen-doped porous carbons with ultra-high surface areas for high-performance supercapacitors. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 677-685. doi: 10.11862/CJIC.20230404
5. [5]
  Kai CHEN , Fengshun WU , Shun XIAO , Jinbao ZHANG , Lihua ZHU . PtRu/nitrogen-doped carbon for electrocatalytic methanol oxidation and hydrogen evolution by water electrolysis. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1357-1367. doi: 10.11862/CJIC.20230350
6. [6]
  Siyi ZHONG , Xiaowen LIN , Jiaxin LIU , Ruyi WANG , Tao LIANG , Zhengfeng DENG , Ao ZHONG , Cuiping HAN . Targeting imaging and detection of ovarian cancer cells based on fluorescent magnetic carbon dots. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1483-1490. doi: 10.11862/CJIC.20240093
7. [7]
  Yuanpei ZHANG , Jiahong WANG , Jinming HUANG , Zhi HU . Preparation of magnetic mesoporous carbon loaded nano zero-valent iron for removal of Cr(Ⅲ) organic complexes from high-salt wastewater. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1731-1742. doi: 10.11862/CJIC.20240077
8. [8]
  Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, 2024, 40(10): 2311030-. doi: 10.3866/PKU.WHXB202311030
9. [9]
  Jiakun BAI , Ting XU , Lu ZHANG , Jiang PENG , Yuqiang LI , Junhui JIA . A red-emitting fluorescent probe with a large Stokes shift for selective detection of hypochlorous acid. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1095-1104. doi: 10.11862/CJIC.20240002
10. [10]
  Kexin Dong , Chuqi Shen , Ruyu Yan , Yanping Liu , Chunqiang Zhuang , Shijie Li . Integration of Plasmonic Effect and S-Scheme Heterojunction into Ag/Ag₃PO₄/C₃N₅ Photocatalyst for Boosted Photocatalytic Levofloxacin Degradation. Acta Physico-Chimica Sinica, 2024, 40(10): 2310013-. doi: 10.3866/PKU.WHXB202310013
11. [11]
  Peiran ZHAO , Yuqian LIU , Cheng HE , Chunying DUAN . A functionalized Eu³⁺ metal-organic framework for selective fluorescent detection of pyrene. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 713-724. doi: 10.11862/CJIC.20230355
12. [12]
  Xinxin JING , Weiduo WANG , Hesu MO , Peng TAN , Zhigang CHEN , Zhengying WU , Linbing SUN . Research progress on photothermal materials and their application in solar desalination. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1033-1064. doi: 10.11862/CJIC.20230371
13. [13]
  Doudou Qin , Junyang Ding , Chu Liang , Qian Liu , Ligang Feng , Yang Luo , Guangzhi Hu , Jun Luo , Xijun Liu . Addressing Challenges and Enhancing Performance of Manganese-based Cathode Materials in Aqueous Zinc-Ion Batteries. Acta Physico-Chimica Sinica, 2024, 40(10): 2310034-. doi: 10.3866/PKU.WHXB202310034
14. [14]
  Jiahong ZHENG , Jiajun SHEN , Xin BAI . Preparation and electrochemical properties of nickel foam loaded NiMoO₄/NiMoS₄ composites. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 581-590. doi: 10.11862/CJIC.20230253
15. [15]
  Limei CHEN , Mengfei ZHAO , Lin CHEN , Ding LI , Wei LI , Weiye HAN , Hongbin WANG . Preparation and performance of paraffin/alkali modified diatomite/expanded graphite composite phase change thermal storage material. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 533-543. doi: 10.11862/CJIC.20230312
16. [16]
  Wendian XIE , Yuehua LONG , Jianyang XIE , Liqun XING , Shixiong SHE , Yan YANG , Zhihao HUANG . Preparation and ion separation performance of oligoether chains enriched covalent organic framework membrane. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1528-1536. doi: 10.11862/CJIC.20240050
17. [17]
  Qin ZHU , Jiao MA , Zhihui QIAN , Yuxu LUO , Yujiao GUO , Mingwu XIANG , Xiaofang LIU , Ping NING , Junming GUO . Morphological evolution and electrochemical properties of cathode material LiAl_0.08Mn_1.92O₄ single crystal particles. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1549-1562. doi: 10.11862/CJIC.20240022
18. [18]
  Guangming YIN , Huaiyao WANG , Jianhua ZHENG , Xinyue DONG , Jian LI , Yi'nan SUN , Yiming GAO , Bingbing WANG . Preparation and photocatalytic degradation performance of Ag/protonated g-C₃N₄ nanorod materials. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1491-1500. doi: 10.11862/CJIC.20240086
19. [19]
  Qingtang ZHANG , Xiaoyu WU , Zheng WANG , Xiaomei WANG . Performance of nano Li₂FeSiO₄/C cathode material co-doped by potassium and chlorine ions. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1689-1696. doi: 10.11862/CJIC.20240115
20. [20]
  Yuanchao LI , Weifeng HUANG , Pengchao LIANG , Zifang ZHAO , Baoyan XING , Dongliang YAN , Li YANG , Songlin WANG . Effect of heterogeneous dual carbon sources on electrochemical properties of LiMn_0.8Fe_0.2PO₄/C composites. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 751-760. doi: 10.11862/CJIC.20230252

Get Citation

PDF

XML

Metrics

PDF Downloads(17)
Abstract views(1592)
HTML views(443)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142