Theoretical approach to the laser-induced melting of graphite under different pressure conditions

We present a theoretical study of the laser-induced femtosecond melting of (1) graphite under high external pressure and (2) ultrathin graphite films under normal conditions. Our approach consists of molecular dynamic simulations performed on the basis of a time-dependent, many-body potential energy surface derived from a tight-binding Hamiltonian. Our results show that the laser-induced melting process occurs in two steps: (i) destruction of the graphite sheets via bond breaking, and (ii) merging of the melted layers. The separation of the two steps is more evident for graphite under pressure (10 GPa), but is also present in graphite films at normal pressure. The melting product is a low-density carbon phase, which remains stable under high pressure, but is unstable with an ultrashort life-time under normal pressure. (C) 2002 Elsevier Science B.V. All rights reserved.