Accurate determination of crystal structures based on averaged local bond order parameters

2008/06/20 by Wolfgang Lechner, Christoph Dellago · 9 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Biological system #Bond #Bond length #Bond order #Chemical physics #Chemistry #Computational physics #Computer science #Crystal (programming language) #Crystal structure #Crystal structure prediction #Crystallography #Geology #Harmonics #Material Dynamics and Properties #Materials science #Molecular physics #Order (exchange) #Particle (ecology) #Particle system #Physics #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Spherical harmonics #Statistical physics #cond-mat.other #cond-mat.soft

paper · pdf · doi:10.1063/1.2977970

arxiv created 2008/06/20 · openalex publication_date 2008/09/17 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex bond order vectors are averaged over the first neighbor shell of a given particle and the particle itself. As demonstrated using soft particle systems, this averaging procedure considerably improves the accuracy with which different crystal structures can be distinguished.

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