CONSTANT-PRESSURE SIMULATION OF CARBON IN THE BC8 STRUCTURE

The recent interest in thin films of diamond and diamondlike carbon provides the stimulus for investigating metastable phases of carbon that might be observed in the growth of such films. In this paper we use an empirical potential suggested by Tersoff to perform constant-pressure molecular-dynamics simulations of carbon in the bc8 structure and observe its transformation to graphite. Our results are consistent with predictions based upon total-energy calculations of the barrier height and transition path between the two structures.