Hopkins Adam B, Stillinger Frank H, Torquato Salvatore
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
Phys Rev E Stat Nonlin Soft Matter Phys. 2013 Aug;88(2):022205. doi: 10.1103/PhysRevE.88.022205. Epub 2013 Aug 30.
Previous attempts to simulate disordered binary sphere packings have been limited in producing mechanically stable, isostatic packings across a broad spectrum of packing fractions. Here we report that disordered strictly jammed binary packings (packings that remain mechanically stable under general shear deformations and compressions) can be produced with an anomalously large range of average packing fractions 0.634≤φ≤0.829 for small to large sphere radius ratios α restricted to α≥0.100. Surprisingly, this range of average packing fractions is obtained for packings containing a subset of spheres (called the backbone) that are exactly strictly jammed, exactly isostatic, and also generated from random initial conditions. Additionally, the average packing fractions of these packings at certain α and small sphere relative number concentrations x approach those of the corresponding densest known ordered packings. These findings suggest for entropic reasons that these high-density disordered packings should be good glass formers and that they may be easy to prepare experimentally. We also identify an unusual feature of the packing fraction of jammed backbones (packings with rattlers excluded). The backbone packing fraction is about 0.624 over the majority of the α-x plane, even when large numbers of small spheres are present in the backbone. Over the (relatively small) area of the α-x plane where the backbone is not roughly constant, we find that backbone packing fractions range from about 0.606 to 0.829, with the volume of rattler spheres comprising between 1.6% and 26.9% of total sphere volume. To generate isostatic strictly jammed packings, we use an implementation of the Torquato-Jiao sequential linear programming algorithm [Phys. Rev. E 82, 061302 (2010)], which is an efficient producer of inherent structures (mechanically stable configurations at the local maxima in the density landscape). The identification and explicit construction of binary packings with such high packing fractions could have important practical implications for granular composites where density is critical both to material properties and fabrication cost, including for solid propellants, concrete, and ceramics. The densities and structures of jammed binary packings at various α and x are also relevant to the formation of a glass phase in multicomponent metallic systems.
以往模拟无序二元球体堆积的尝试,在生成跨越广泛堆积分数范围的机械稳定、等静压堆积方面存在局限性。在此我们报告,对于限制在α≥0.100的小到大的球体半径比α,无序的严格堵塞二元堆积(即在一般剪切变形和压缩下保持机械稳定的堆积)可以在异常大的平均堆积分数范围0.634≤φ≤0.829内产生。令人惊讶的是,对于包含一部分恰好严格堵塞、恰好等静压且也由随机初始条件生成的球体(称为骨架)的堆积,能获得这个平均堆积分数范围。此外,这些堆积在特定α和小球体相对数量浓度x下的平均堆积分数接近相应已知最密有序堆积的平均堆积分数。这些发现从熵的角度表明,这些高密度无序堆积应该是良好的玻璃形成体,并且它们可能易于通过实验制备。我们还确定了堵塞骨架(排除了摇移体的堆积)堆积分数的一个不寻常特征。即使骨架中存在大量小球体,在α - x平面的大部分区域,骨架堆积分数约为0.624。在α - x平面中(相对较小)骨架堆积分数不大致恒定的区域,我们发现骨架堆积分数范围约为0.606至0.829,摇移体球体的体积占总球体体积的1.6%至26.9%。为了生成等静压严格堵塞堆积,我们使用了Torquato - Jiao顺序线性规划算法[《物理评论E》82, 061302 (2010)]的一个实现,该算法是固有结构(密度景观中局部最大值处的机械稳定构型)的高效生成器。识别并明确构建具有如此高堆积分数的二元堆积,对于颗粒复合材料可能具有重要的实际意义,在颗粒复合材料中,密度对材料性能和制造成本都至关重要,包括固体推进剂、混凝土和陶瓷。在各种α和x下堵塞二元堆积的密度和结构也与多组分金属系统中玻璃相的形成有关。