Orthorhombic C32: a novel superhard sp3 carbon allotrope (original) (raw)
* Corresponding authors
a College of Physics, Beihua University, Jilin 132013, China
b College of Materials Science and Engineering and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
E-mail: liquan777@jlu.edu.cn
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 (_o_C32). The calculated elastic constants and the simulated hardness revealed that _o_C32 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 _o_C32 phase is dynamically stable and energetically more preferable than the experientially observed cold-compressed carbon, thus _o_C32 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.
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Article information
DOI
https://doi.org/10.1039/C3CP51746B
Article type
Paper
Submitted
24 Apr 2013
Accepted
17 Jun 2013
First published
18 Jun 2013
Download Citation
Phys. Chem. Chem. Phys., 2013,15, 14120-14125
Permissions
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, 14120DOI: 10.1039/C3CP51746B
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