论文标题
Lennard-Jones模型的二元纳米颗粒超晶格的相图和结构图
Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model
论文作者
论文摘要
通过溶剂蒸发组装的二元纳米颗粒相图的第一个原理预测已避免了理论方法。在本文中，我们表明，通过Lennard-Jones（LJ）相互作用的二进制系统包含所有实验阶段，其中有效地将纳米颗粒描述为准硬球。我们报告了一个由53个平衡阶段组成的相图，其稳定性对电势的显微镜细节不敏感，从而引起了某种类型的普遍性。此外，我们表明二进制晶格可以理解为由某些粒子簇（即主题）组成，即基序，这提供了四个常规的Frank-Kasper多面体单元的概括。我们的结果表明，元稳定相具有与平衡相一样的基序。我们讨论了与包装模型，具有排斥势的相图以及可能实验性超晶格的预测。
A first principle prediction of the binary nanoparticle phase diagram assembled by solvent evaporation has eluded theoretical approaches. In this paper, we show that a binary system interacting through Lennard-Jones (LJ) potential contains all experimental phases in which nanoparticles are effectively described as quasi hard spheres. We report a phase diagram consisting of 53 equilibrium phases, whose stability is quite insensitive to the microscopic details of the potentials, thus giving rise to some type of universality. Furthermore, we show that binary lattices may be understood as consisting of certain particle clusters, i.e. motifs, which provide a generalization of the four conventional Frank-Kasper polyhedral units. Our results show that meta-stable phases share the very same motifs as equilibrium phases. We discuss the connection with packing models, phase diagrams with repulsive potentials and the prediction of likely experimental superlattices.
