Local order metrics for many-particle systems across length scales

Charles Emmett Maher, Salvatore Torquato

Published 2024-08-21Version 1

Formulating order metrics that sensitively quantify the degree of order/disorder in many-particle systems in $d$-dimensional Euclidean space $\mathbb{R}^d$ across length scales is an outstanding challenge in physics, chemistry, and materials science. Since an infinite set of $n$-particle correlation functions is required to fully characterize a system, one must settle for a reduced set of structural information, in practice. We initiate a program to use the number variance $\sigma_N^2(R)$ associated with a spherical sampling window of radius $R$ (which encodes pair correlations) and an integral measure derived from it $\Sigma_N(R_i,R_j)$ that depends on two specified radial distances $R_i$ and $R_j$. Across the first three space dimensions ($d = 1,2,3$), we find these metrics can sensitively describe and categorize the degree of order/disorder of 41 different models of antihyperuniform, nonhyperuniform, disordered hyperuniform, and ordered hyperuniform many-particle systems at a specified length scale $R$. Using our local variance metrics, we demonstrate the importance of assessing order/disorder with respect to a specific value of $R$. These order metrics could also aid in the inverse design of structures with prescribed scale-specific degrees of order/disorder that yield desired physical properties. In future work, it would be fruitful to explore the use of higher-order moments [S. Torquato et al., Phys. Rev. X, 11, 021028 (2021)] to devise even more sensitive order metrics.