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Shortcomings of the bond orientational order parameters for the analysis of disordered particulate matter

Mickel, W., Kapfer, S.C., Schröder-Turk, G.E. and Mecke, K. (2013) Shortcomings of the bond orientational order parameters for the analysis of disordered particulate matter. The Journal of Chemical Physics, 138 (4). 044501.

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Local structure characterization with the bond-orientational order parameters q 4, q 6, … introduced by Steinhardt et al. [Phys. Rev. B28, 784 (Year: 1983)10.1103/PhysRevB.28.784] has become a standard tool in condensed matter physics, with applications including glass, jamming, melting or crystallization transitions, and cluster formation. Here, we discuss two fundamental flaws in the definition of these parameters that significantly affect their interpretation for studies of disordered systems, and offer a remedy. First, the definition of the bond-orientational order parameters considers the geometrical arrangement of a set of nearest neighboring (NN) spheres, NN(p), around a given central particle p; we show that the choice of neighborhood definition can have a bigger influence on both the numerical values and qualitative trend of q l than a change of the physical parameters, such as packing fraction. Second, the discrete nature of neighborhood implies that NN(p) is not a continuous function of the particle coordinates; this discontinuity, inherited by q l , leads to a lack of robustness of the q l as structure metrics. Both issues can be avoided by a morphometric approach leading to the robust Minkowski structure metrics q′l . These q′l are of a similar mathematical form as the conventional bond-orientational order parameters and are mathematically equivalent to the recently introduced Minkowski tensors

Publication Type: Journal Article
Publisher: American Institute of Physics
Copyright: © 2013 American Institute of Physics
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