Role of fluctuation, disorder and catalyst in graphite-diamond transition

Abstract

The pressure-induced structural transition from graphite to diamond is investigated by semi-empirical molecular dynamics simulation. The result shows that the graphite-diamond transition is a cooperative process with large fluctuation. We studied catalyst-aided effect by introducing a simple model into a conventional tight binding Hamiltonian of carbon bonding structure. The obtained result suggest that weak disorder in graphite not only accelerate the transition to cubic diamond but also will be an origin of high-pressure polymorph of carbon, such as hexagonal diamond.