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Journal of Structural Chemistry

2009 year, number 4


A. V. Anikeenko, N. N. Medvedev
Keywords: hard sphere packings, limiting packing density, liquid structure, glass structure, crystallization, percolation threshold
Pages: 787-794


The structural features of packings of similar hard spheres in the vicinity of Bernal density corresponding to space occupancy ~0.64 have been studied. This is maximum density for disordered packings, which give way to crystallization at higher densities. The structure was analyzed using Delaunay simplices. Aggregates of simplices approximating a regular tetrahedron (polytetrahedra) in form have been studied. They have a high local density and various morphologies, but are incompatible with translation symmetry. Percolation analysis of these clusters was carried out. The "critical" nature of structural transformations at Bernal density is related with the appearance of percolation through tetrahedra. The closest disordered packings really have no significant nucleating seeds of crystal structures, as shown by a sensitive seed detection procedure. Their appearance and fast growth are observed after passing through Bernal density. The total fraction of the crystal phase increases monotonically with the density; the fcc and hcp structures appear in different proportions in the packings.