English

A local orientational order parameter for systems of interacting particles

Mathematical Physics 2022-03-08 v3 Materials Science math.MP Chemical Physics Data Analysis, Statistics and Probability

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 EE that captures the amount of pairwise informational redundancy among the bonds formed by a particle. Particles with larger EE have less diversity in bond angles and thus simpler neighborhoods. We show that EE possesses a number of intuitive mathematical properties, such as increasing monotonicity in the coordination number of Platonic polyhedral geometries. We demonstrate analytically that EE 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 EE 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 EE to the Steinhardt order parameter Q6Q_6 and polyhedral template matching (PTM). We observe that EE has resolution comparable to Q6Q_6 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

R2 v1 2026-06-24T03:54:17.317Z