硬多面体集合体中结构多样性和颗粒形状与稠密流体行为的作用
Structural diversity and the role of particle shape and dense fluid behavior in assemblies of hard polyhedra
摘要：
物质的一个基本特征是它在正确的热力学条件下形成有序结构的能力。从材料的基本属性预测这些结构及其性质是材料科学的圣杯。在这里，我们研究了145个硬凸多面体的自组装，其热力学行为完全源于它们的各向异性形状。我们的研究结果扩展了以前的熵驱动结晶的工作，表现出显着高的自组装倾向和前所未有的结构多样性，包括一些最复杂的结晶相尚未在非原子系统中观察到。除了22布拉维和非布拉维晶体，我们报告66塑料晶体（布拉维和拓扑密堆积），21液晶（结晶，近晶和柱状），和44玻璃。我们表明，从简单的措施，在无序流体中的颗粒形状和局部秩序，有序结构的类可以预测。
英文摘要：
A fundamental characteristic of matter is its ability to form ordered structures under the right thermodynamic conditions. Predicting these structures - and their properties - from the attributes of a material's building blocks is the holy grail of materials science. Here, we investigate the self-assembly of 145 hard convex polyhedra whose thermodynamic behavior arises solely from their anisotropic shape. Our results extend previous works on entropy-driven crystallization by demonstrating a remarkably high propensity for self-assembly and an unprecedented structural diversity, including some of the most complex crystalline phases yet observed in a non-atomic system. In addition to 22 Bravais and non-Bravais crystals, we report 66 plastic crystals (both Bravais and topologically close-packed), 21 liquid crystals (nematic, smectic, and columnar), and 44 glasses. We show that from simple measures of particle shape and local order in the disordered fluid, the class of ordered structure can be predicted.
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