Molecular dynamics investigation of deeply quenched liquids

Abstract

Molecular dynamics simulations of homogeneous crystalline nucleation in systems of 1300 particles have been performed as a function of quench depth for the Lennard-Jones, r−12, and r−6 potentials. We observe that the nucleating droplet is spatially asymmetric, has a layered structure, and is ramified for deep quenches. The initial growth of the droplet occurs by the addition of layers until the droplet becomes sufficiently large to be characterized by a crystalline close-packed structure. We also observe that the time lag between the time of formation of the nucleating droplet and the time of release of latent heat is a nonmonotonic function of quench depth. The results for deep quenches are interpreted as evidence for the influence of a pseudospinodal.