A local orientational order parameter for systems of interacting particles

TL;DR

This paper introduces a new local order parameter $E$ for quantifying the degree of order around particles in interacting systems, demonstrating its mathematical properties, computational algorithm, and effectiveness in characterizing crystal and glass structures.

Contribution

The paper presents a novel order parameter $E$ that captures local structural redundancy, with analytical properties, an efficient computation method, and comparative advantages over existing measures.

Findings

$E$ distinguishes a wide range of structures.

$E$ correlates with coordination number and geometry.

$E$ is comparable to $Q_6$ and PTM in resolution and robustness.

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 $E$ that captures the amount of pairwise informational redundancy among the bonds formed by a particle. Particles with larger $E$ have less diversity in bond angles and thus simpler neighborhoods. We show that $E$ possesses a number of intuitive mathematical properties, such as increasing monotonicity in the coordination number of Platonic polyhedral geometries. We demonstrate analytically that $E$ 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 $E$ 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 $E$ to the Steinhardt order parameter $Q_6$ and polyhedral template matching (PTM). We observe that $E$ has resolution comparable to $Q_6$ and robustness similar to PTM despite being much simpler than the former and far more informative than the latter.