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

Wolfgang Lechner; Christoph Dellago

doi:10.1063/1.2977970

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arXiv · 0806.3345

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

Wolfgang Lechner·Christoph Dellago

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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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Wolfgang Lechner, Christoph Dellago. 2008-06-20. Accurate determination of crystal structures based on averaged local bond order parameters. https://doi.org/10.1063/1.2977970

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