Geometrical Analysis of Crystallization of the Soft-Core Model

Open Access
Publisher Website
Google Scholar
Abstract
With the use of the molecular dynamics method the crystallization process from supercooled fluid states is studied for the soft-core system of the pair potential φ(r) = ε(σ/ r)12, which has a simple property to characterize the relaxation towards crystalline states. The Voronoi polyhedron is introduced to examine local atomic configurations from topological point of view. Certain classes of polyhedra well characterize various phases, i.e., fluid, and bcc and fcc solids. The final relaxed state becomes a bcc crystalline state, when the system relaxes incompletely, while it becomes an fcc when the system relaxes perfectly. A unified way of defining a nucleus during the both crystallization processes is proposed. Growth of the nucleus suffers the effect of the periodic boundary condition imposed on the system.

This publication has 0 references indexed in Scilit: