Eur. Phys. J. B 53, 67-76 (2006)
https://doi.org/10.1140/epjb/e2006-00348-9

Statistical verification of crystallization in hard sphere packings under densification

¹ Institute of Stochastics, TU Bergakademie Freiberg, 09596 Freiberg, Germany
² Institute of Chemical Kinetics and Combustion SB RAS, Institutskaya 3, 630090 Novosibirsk, Russia
³ Institute for Solid State and Materials Research, P.O. Box 270116, IFW Dresden, 01171 Dresden, Germany

Corresponding author: ^a stoyan@orion.hrz.tu-freiberg.de

Received: 25 April 2006
Revised: 5 July 2006
Published online: 7 September 2006

Abstract

The performance of various structure characteristics in the task of indicating structural peculiarities in packings of hard spheres is investigated. Various characteristics based on Voronoi polyhedra, spherical harmonics, and Delaunay simplices are considered together with the pair correlation function and the mean number of r-close triples. They are applied to a set of hard sphere packings of density φ from 0.62 to 0.72. It turns out that all used structure characteristics are able to indicate changes of order from non-crystalline to crystalline packings. However, not all of them are sensitive enough to indicate different stages of structure transformation under densification. The characteristics based on Delaunay simplices turn out to be the most sensitive for this purpose. For the models considered three principal structure classes are found: packings of densities lower than the known critical value 0.64 showing a non-crystalline behavior; packings with considerable crystalline regions for φ up to 0.66–0.67; rather complete crystals although with numerous defects for φ above 0.67.