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Characterization of local structures with bond-order parameters and graphs of the nearest neighbors, a comparison

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Abstract

We compare two methods for the characterization of local order in samples undergoing crystal nucleation and growth. Particles with a crystal-like surrounding need to be identified to follow the nucleation process. Both methods are based on the knowledge of the particle positions in a small volume of the sample. (i) Local bond-order parameters are used to quantify the orientation of the nearest neighbors of a particle, while (ii) the graph method determines the topological arrangement of the nearest neighbors and the bonds between them. Both methods are used to detect crystal-like particles and crystal nuclei in a supercooled fluid surrounding and to determine the structure of small crystal nuclei. The properties of these nuclei are of great interest for a deeper understanding of crystal nucleation, and they can be studied in detail in colloidal model systems that allow to follow the evolution of the nuclei with single particle resolution.

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Authors and Affiliations

  1. Laboratory for Neutron Scattering, Paul Scherrer Institut, 5232, Villigen, Switzerland

    U. Gasser

  2. Physics Department, University of Konstanz, 78457, Konstanz, Germany

    F. Ziese & G. Maret

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  1. U. Gasser
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  2. F. Ziese
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  3. G. Maret
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Correspondence to U. Gasser.

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Gasser, U., Ziese, F. & Maret, G. Characterization of local structures with bond-order parameters and graphs of the nearest neighbors, a comparison. Eur. Phys. J. Spec. Top. 223, 455–467 (2014). https://doi.org/10.1140/epjst/e2014-02102-6

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  • DOI: https://doi.org/10.1140/epjst/e2014-02102-6

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