Abstract
Numerous new carbon allotropes have been uncovered by compressing carbon nanotubes based on our computational investigation. The volume compression calculations suggest that these new phases have a very high anti-compressibility with a large bulk modulus (B0). The predicted B0of new phases is larger than that of c-BN (373 GPa) and smaller than that of diamond (453 GPa). All of the predicted structures are superhard transparent materials with a larger band gap and possess the covalent characteristics with sp3-hybridized electronic states. The simulated results will help us better understand the structural phase transition of cold-compressed carbon nanotubes.
Original language | English |
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Article number | 066102 |
Journal | Chinese Physics B |
Volume | 24 |
Issue number | 6 |
DOIs | |
Publication status | Published - 1 Jun 2015 |
Externally published | Yes |
Keywords
- low-temperature phase transformation
- superhard carbon phase
ASJC Scopus subject areas
- General Physics and Astronomy