An analysis of crystallization by homogeneous nucleation in a 4000-atom soft-sphere model

Abstract

A molecular dynamics simulation of crystallization by the process of spontaneous homogeneous nucleation for a model of 4000 soft spheres with periodic boundary conditions is reported. When the amorphous system in the metastable state, at a point for which classical homogeneous nucleation theory predicts a vanishing of the free energy barrier, is annealed, many crystallites with variable symmetries are formed in the system. The nature and structures of the growing crystallites are analyzed by examination of the primary Voronoi polyhedra. The results support the qualitative correctness of the classical theory. Comparisons are made with previous nucleation studies for the Lennard‐Jones model at low temperatures and supercooled liquid metals as studied recently by Raman and co‐workers.