o-C8 Carbon: a New Allotrope of Superhard Carbon |
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Authors: | Jun-ru Kou Ai-hua Cao Song-li Liu Li-hua Gan |
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Affiliation: | School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China;College of Materials Science and Engineering, Yangtze Normal University, Chongqing 408100, China |
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Abstract: | An orthonormal crystal of carbon with PMMA space group (o-C8) was found to be a stable superhard carbon allotrope by particle swarm optimization algorithm and density functional calculations. The phonon spectrum calculations demonstrate that the o-C8 carbon phase is dynamically stable. The volume compression calculations show that it is highly incompressible, with bulk modulus of 298.6 GPa. The calculations demonstrate that it is a low-density superhard material with density of 2.993 g/cm3 and Vickers hardness of 82.4 GPa. |
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Keywords: | Carbon Hardness Stability Structures |
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