Issue 10, 2021

Novel ultrahard carbon structures by cold-compressing tubes

Abstract

Four novel superhard carbon structures named L-, CM-, and K-carbon and Cco-C160 are proposed by cold-compressing carbon nanotubes based on DFT theory, which adopt the 5 + 6 + 7, 5 + 6 + 8, 6 + 14 and 4 + 6 + 8 topological structures, respectively. The calculated phonon dispersion spectra and elastic tensors confirm the dynamic and mechanical stability of L-, CM-, and K-carbon and Cco-C160 at ambient conditions. Owing to the unique topological structures, the four proposed phases show outstanding bulk modulus, shear modulus, Young's moduli and Vickers hardness. Except for C-diamond, the proposed Cco-C160 is energetically more favorable than other reported carbon structures, such as M-carbon, Cco-C8, and W-carbon. It is noteworthy that Cco-C160 should be one of the structures in the ultrahard sp3-rich carbon polymorph that can crack diamond experimentally.

Graphical abstract: Novel ultrahard carbon structures by cold-compressing tubes

Supplementary files

Article information

Article type
Paper
Submitted
06 Aug 2020
Accepted
07 Feb 2021
First published
12 Feb 2021

CrystEngComm, 2021,23, 2091-2098

Novel ultrahard carbon structures by cold-compressing tubes

K. Hu, R. Liu, Z. Yao, Y. Liu, Y. Wang, S. Lu and B. Liu, CrystEngComm, 2021, 23, 2091 DOI: 10.1039/D0CE01155J

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