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
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