抄録
The detonation behavior of carbon-rich high explosives is affected by a slow coagulation of carbon atoms by diffusion and their possible transformation from one chemical bonding type to another. We have examined the applicability of the Brenner potential at high pressure and high temperature by molecular dynamics simulations and the stability and barrier height between graphitic and diamond clusters as a function of cluster size by quantum chemical calculations. The diffusion kinetics of carbon clusters have been examined by including a time-dependent surface correction to the Gibbs free energy of these clusters.
