Three-particle correlations in liquid and amorphous aluminium

Abstract

Analysis of three-particle correlations is performed on the basis of simulation data of atomic dynamics in liquid and amorphous aluminium. A three-particle correlation function is introduced to characterize the relative positions of various three particles—the so-called triplets. Various configurations of triplets are found by calculation of pair and three-particle correlation functions. It was found that in the case of liquid aluminium with temperatures 1000 K, 1500 K, and 2000 K the three-particle correlations are more pronounced within the spatial scales, comparable with a size of the second coordination sphere. In the case of amorphous aluminium with temperatures 50 K, 100 K, and 150 K these correlations in the mutual arrangement of three particles are manifested up to spatial scales, which are comparable with a size of the third coordination sphere. Temporal evolution of three-particle correlations is analyzed by using a time-dependent three-particle correlation function, for which an integro-differential equation of type of the generalized Langevin equation is output with help of projection operators technique. A solution of this equation by means of mode-coupling theory is compared with our simulation results. It was found that this solution correctly reproduces the behavior of the time-dependent three-particle correlation functions for liquid and amorphous aluminium.