English

Local order metrics for many-particle systems across length scales

Statistical Mechanics 2025-02-05 v2

Abstract

Formulating order metrics that sensitively quantify the degree of order/disorder in many-particle systems in dd-dimensional Euclidean space Rd\mathbb{R}^d across length scales is an outstanding challenge in physics, chemistry, and materials science. Since an infinite set of nn-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 local number variance σN2(R)\sigma_N^2(R) associated with a spherical sampling window of radius RR (which encodes pair correlations) and an integral measure derived from it ΣN(Ri,Rj)\Sigma_N(R_i,R_j) that depends on two specified radial distances RiR_i and RjR_j. Across the first three space dimensions (d=1,2,3d = 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 RR. Using our local variance metrics, we demonstrate the importance of assessing order/disorder with respect to a specific value of RR. These local order metrics could also aid in the inverse design of structures with prescribed length-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 of the number of points within a spherical window of radius RR [S. Torquato {\it et al}., Phys. Rev. X, \textbf{11}, 021028 (2021)] to devise even more sensitive order metrics.

Keywords

Cite

@article{arxiv.2408.11702,
  title  = {Local order metrics for many-particle systems across length scales},
  author = {Charles Emmett Maher and Salvatore Torquato},
  journal= {arXiv preprint arXiv:2408.11702},
  year   = {2025}
}

Comments

19 pages, 8 figures