STUDY OF ICOSAHEDRAL CLUSTERS IN CLOSE-PACKED SIMPLE LIQUIDS

Abstract

The local structure of liquid copper was determined using Steinhardt order parameters, with particular attention paid to icosahedral clusters. The positions of atoms were obtained from three sets of molecular dynamics simulations, with the forces obtained from: the Sutton-Chen (SC) potential, the Naval Research Laboratory total energy tight-binding (NRL-TB) method and the divide-and-conquer learn-on-the-fly (DCLOTF) method, respectively. A broad range of local geometries appeared, which is a typical result for close-packed liquids. Among them a number of icosahedral clusters were detected. The highest density of icosahedral clusters was obtained at the temperature of 1000K for the NRL-TB and DCLOTF simulations and 1200K for the SC simulations. I propose various means of analysing the icosahedral clusters formed in liquid copper. The average number of the clusters, their lifetime and correlations between them at various temperatures were studied as a function of the approach used to generate the trajectories. Finally, I studied the formation and decay of icosahedral clusters.