Characterizing structural features of two-dimensional particle systems through Voronoi topology

TL;DR

This paper presents a novel Voronoi topology-based method for analyzing local structures and defects in two-dimensional particle systems, with an open-source software implementation capable of handling large-scale data.

Contribution

It introduces a new Voronoi topology approach for structural characterization and integrates it into VoroTop software, enabling large-scale analysis of 2D particle systems.

Findings

Accurately identifies defects in high-temperature crystals

Distinguishes various disordered systems

Describes complex structures like grain boundaries

Abstract

This paper introduces a new approach toward characterizing local structural features of two-dimensional particle systems. The approach can accurately identify and characterize defects in high-temperature crystals, distinguish a wide range of nominally disordered systems, and robustly describe complex structures such as grain boundaries. This paper also introduces two-dimensional functionality into the open-source software program VoroTop which automates this analysis. This software package is built on a recently-introduced multithreaded version of VORO++, enabling the analysis of systems with billions of particles on high-performance computer architectures.