Boulfelfel, S. E., Q. Zhu, et al. (2012). "Novel sp(3) forms of carbon predicted by evolutionary metadynamics and analysis of their synthesizability using transition path sampling." Journal of Superhard Materials 34(6): 350-359.

Experiments on cold compression of graphite have indicated the existence of a new superhard and transparent allotrope of carbon. Numerous metastable candidate structures featuring different topologies have been proposed for "superhard graphite", showing a good agreement with experimental X-ray data. In order to determine the nature of this new allotrope, we use evolutionary metadynamics to systematically search for low-enthalpy sp(3) carbon structures easily accessible from graphite and we employ molecular-dynamics transition path sampling to investigate the corresponding kinetic pathways starting from graphite at 15-20 GPa. Real transformation kinetics are computed and physically meaningful transition mechanisms are produced at the atomistic level of detail in order to demonstrate how nucleation mechanism and transformation kinetics lead to M-carbon as final product of cold compression of graphite. This establishes M-carbon as an experimentally synthesized carbon allotrope.