A local orientational order parameter for systems of interacting particles
Abstract
Many physical systems are well modeled as collections of interacting particles. Nevertheless, a general approach to quantifying the absolute degree of order immediately surrounding a particle has yet to be described. Motivated thus, we introduce a quantity that captures the amount of pairwise informational redundancy among the bonds formed by a particle. Particles with larger have less diversity in bond angles and thus simpler neighborhoods. We show that possesses a number of intuitive mathematical properties, such as increasing monotonicity in the coordination number of Platonic polyhedral geometries. We demonstrate analytically that is, in principle, able to distinguish a wide range of structures and conjecture that it is maximized by the icosahedral geometry under the constraint of equal sphere packing. An algorithm for computing is described and is applied to the structural characterization of crystals and glasses. The findings of this study are generally consistent with existing knowledge on the structure of such systems. We compare to the Steinhardt order parameter and polyhedral template matching (PTM). We observe that has resolution comparable to and robustness similar to PTM despite being much simpler than the former and far more informative than the latter.
Keywords
Cite
@article{arxiv.2107.02117,
title = {A local orientational order parameter for systems of interacting particles},
author = {John Çamkıran and Fabian Parsch and Glenn D. Hibbard},
journal= {arXiv preprint arXiv:2107.02117},
year = {2022}
}
Comments
9 pages, 6 figures. Title changed in this version. Content updated based on reviewer suggestions. The following article has been accepted by The Journal of Chemical Physics. After it is published, it will be found at https://aip.scitation.org/journal/jcp