Computer Simulation of Metastable Fluid States in the Lennard-Jones System.

Abstract

Using the Monte Carlo method in statistical mechanics, we have simulated high density metastable states. We find that nucleation from a three dimensional fluid array to a crystalline solid is possible, but that periodic boundary conditions and the small size of the system inhibit the formation of perfect crystals. Evidence for the existence of an amorphous solid state has also been observed, and the pair correlation function of this state exhibits some of the features associated with random close-packed arrays of hard spheres. The possible relation between these simulations and the formation of glassy states in real systems is briefly discussed.