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

Lazar, Emanuel A.; Lu, Jiayin; Rycroft, Chris H.; Schwarcz, Deborah

doi:10.1088/1361-651x/ad8ad9

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

Journal Article · 10 November 2024 · Modelling and Simulation in Materials Science and Engineering

DOI: https://doi.org/10.1088/1361-651x/ad8ad9 · OSTI ID:2481476

^[1]; Lu, Jiayin ^[2];

^[3];

^[4]

Bar Ilan University, Ramat Gan (Israel)
Univ. of California, Los Angeles, CA (United States); Univ. of Wisconsin, Madison, WI (United States)
Univ. of Wisconsin, Madison, WI (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Bar Ilan University, Ramat Gan (Israel); Israel Atomic Energy Commission (IAEC), Yavne (Israel). Soreq Nuclear Research Centre (Soreq NRC)

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2481476

Journal Information:: Modelling and Simulation in Materials Science and Engineering, Journal Name: Modelling and Simulation in Materials Science and Engineering Journal Issue: 8 Vol. 32; ISSN 0965-0393

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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

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