O-C8 carbon: A new allotrope of superhard carbon

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.