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

EA Lazar and JY Lu and CH Rycroft and D Schwarcz, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 085022 (2024).

DOI: 10.1088/1361-651X/ad8ad9

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 twodimensional functionality into the open-source software program VoroTop which automates this analysis. This software package is built on a recentlyintroduced multithreaded version of Voro++, enabling the analysis of systems with billions of particles on high-performance computer architectures.

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