Densest binary sphere packings

Abstract: The densest binary sphere packings in the alpha-x plane of small to large sphere radius ratio alpha and small sphere relative concentration x have historically been very difficult to determine. Previous research had led to the prediction that these packings were composed of a few known "alloy" phases including, for example, the AlB2 (hexagonal omega), HgBr2, and AuTe2 structures, and to XYn structures composed of close-packed large spheres with small spheres (in a number ratio of n to 1) in the interstices, e.g., the NaCl packing for n = 1. However, utilizing an implementation of the Torquato-Jiao sphere-packing algorithm [S. Torquato and Y. Jiao, Phys. Rev. E 82, 061302 (2010)], we have discovered that many more structures appear in the densest packings. For example, while all previously known densest structures were composed of spheres in small to large number ratios of one to one, two to one, and very recently three to one, we have identified densest structures with number ratios of seven to three and five to two. In a recent work [A. B. Hopkins, Y. Jiao, F. H. Stillinger, and S. Torquato, Phys. Rev. Lett. 107, 125501 (2011)], we summarized these findings. In this work, we present the structures of the densest-known packings and provide details about their characteristics. Our findings demonstrate that a broad array of different densest mechanically stable structures consisting of only two types of components can form without any consideration of attractive or anisotropic interactions. In addition, the novel structures that we have identified may correspond to currently unidentified stable phases of certain binary atomic and molecular systems, particularly at high temperatures and pressures.