Divergence of Voronoi cell anisotropy vector: A threshold-free characterization of local structure in amorphous materials

TL;DR

This paper introduces a threshold-free vector divergence measure based on Voronoi cells to characterize local structural inhomogeneity in amorphous materials, revealing insights into the jamming transition.

Contribution

It presents a novel, threshold-free method using Voronoi-based vectors and divergence to analyze local structure in amorphous materials, especially near the jamming transition.

Findings

Divergence distributions are nearly Gaussian with zero mean.

Standard deviation and skewness of divergence vary with packing fraction.

A kink in moments coincides with the jamming transition.

Abstract

Characterizing structural inhomogeneity is an essential step in understanding the mechanical response of amorphous materials. We introduce a threshold-free measure based on the field of vectors pointing from the center of each particle to the centroid of the Voronoi cell in which the particle resides. These vectors tend to point in toward regions of high free volume and away from regions of low free volume, reminiscent of sinks and sources in a vector field. We compute the local divergence of these vectors, for which positive values correspond to overpacked regions and negative values identify underpacked regions within the material. Distributions of this divergence are nearly Gaussian with zero mean, allowing for structural characterization using only the moments of the distribution. We explore how the standard deviation and skewness vary with packing fraction for simulations of bidisperse systems and find a kink in these moments that coincides with the jamming transition.