Green-Kubo stress correlation function at the atomic scale and a long-range bond-orientational ordering in a model liquid

Abstract

Recently there have been several considerations by different authors of viscosity and the Green-Kubo stress correlation function from the microscopic perspective. In most of these and earlier works the atomic level stress is the minimal element of stress. It is also possible to consider, for pairwise interaction potentials, as the minimal elements of stress, the stress tensors associated with the pairs of interacting particles. From this perspective, the atomic level stress is not the minimal stress element, but a sum of all pair stress elements in which involved a selected particle. In this paper, we consider the Green-Kubo stress correlation function from a microscopic perspective using the stress tensors of interacting pairs as the basic stress elements. The obtained results show the presence of a long-range bond-orientational order in the studied model liquid and naturally elucidate the connection of the bond-orientational order with viscosity. It turns out that the longrange bond-orientational order is more clearly expressed in the pairs' stress correlation function than in the atomic stress correlation function. On the other hand, previously observed stress waves are much better expressed in the atomic stress correlation functions. We also address the close connection of our approach with the previous bond-orientational order considerations. Finally, we consider the probability distributions for the bond-stress and atomic stress correlation products at selected distances. The character of the obtained probability distributions raises questions about the meaning of the average correlation functions at large distances.

Anomalous behavior and structure of a liquid of particles interacting through the harmonic-repulsive pair potential near the crystallization transition

“…The states at lower temperatures were obtained by cooling the higher temperature states at constant pressure. The points on the curves correspond to the scaled distances at which the proper integrals of the radial density lead to the coordination numbers 1,2,3,4,5,6,7,8,9,10,15,20,25,30,40,50,60,70,80,90,100,120,140,160,180,200. Note that in the lower temperature glass states, i.e., at T ≤ 0.002 there develops an additional small peak at (r/a) ≈ 2.67.…”

“…In this section, we address the structure of the HRPP system with the bond-orientational order parameters (BOOPs) 49 , which nowadays are routinely used 1,23,25,[50][51][52] . These parameters allow addressing the structural heterogeneity as they can be defined for each particle individually or a group of particles.…”