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模型无定形固体中的平均协调和结构异质性。

On mean coordination and structural heterogeneity in model amorphous solids.

机构信息

Chemistry and Applied Biosciences, ETH Zurich, CH-8093 Zurich, Switzerland.

出版信息

J Chem Phys. 2010 Jan 14;132(2):024906. doi: 10.1063/1.3284786.

Abstract

We propose a simple route to analytically evaluate the average coordination of model disordered solids with maximally homogeneous distribution of the particles in space. The model yields the average number of contacts (z) as a function of volume fraction (phi) of a hard-sphere connected system and recovers the critical jamming point of hard spheres (z=6 at phi=0.64). Numerical simulations of Lennard-Jones glasses with a varying attraction range are used to investigate the volume fraction dependence of the average coordination in the presence of attraction. It is observed that upon decreasing phi below 0.6, structural heterogeneity is reflected in values of the coordination number which are higher than those predicted by the model for a statistically homogeneous distribution of particles in space due to the attraction-induced local aggregation. Thus the model can be usefully employed as a quantitative reference to assess the degree of structural heterogeneity in glasses in terms of a directly accessible structural parameter such as the mean number of contacts.

摘要

我们提出了一种简单的方法,用于分析评估具有最大空间粒子均匀分布的无序固体的平均配位数。该模型将平均接触数(z)作为硬球连接系统的体积分数(phi)的函数,并恢复硬球的临界堵塞点(phi=0.64 时 z=6)。我们使用具有变化吸引范围的 Lennard-Jones 玻璃的数值模拟来研究在存在吸引力的情况下平均配位数对体积分数的依赖性。结果表明,当 phi 低于 0.6 时,结构异质性反映在配位数的值上,由于吸引诱导的局部聚集,这些值高于模型预测的对于空间中粒子的统计均匀分布的值。因此,该模型可用于作为定量参考,根据可直接访问的结构参数(例如平均接触数)来评估玻璃中结构异质性的程度。

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