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Issue 33, 2013
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Orthorhombic C32: a novel superhard sp3 carbon allotrope

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Abstract

Using a recently developed ‘Crystal structure AnaLYsis by Particle Swarm Optimization’ (CALYPSO) algorithm on a structural search, we predicted a novel sp3 carbon allotrope possessing an orthorhombic lattice with the space group Cmmm (oC32). The calculated elastic constants and the simulated hardness revealed that oC32 simultaneously possesses ultra-incompressible and superhard properties with a high bulk modulus of 457 GPa and a high Vickers hardness of 96.2 GPa. This oC32 phase is dynamically stable and energetically more preferable than the experientially observed cold-compressed carbon, thus oC32 is expected to be experimentally synthesizable under extreme conditions. These results further expand the list of meta-stable carbon allotropes and superhard materials under atmospheric and extreme conditions.

Graphical abstract: Orthorhombic C32: a novel superhard sp3 carbon allotrope

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Article information


Submitted
24 Apr 2013
Accepted
17 Jun 2013
First published
18 Jun 2013

Phys. Chem. Chem. Phys., 2013,15, 14120-14125
Article type
Paper

Orthorhombic C32: a novel superhard sp3 carbon allotrope

M. Zhang, H. Liu, Y. Du, X. Zhang, Y. Wang and Q. Li, Phys. Chem. Chem. Phys., 2013, 15, 14120
DOI: 10.1039/C3CP51746B

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