Clusters of Local Bond-Orientational Order in Liquid Gallium: Studies of ab initio and Classical MD Simulations

Abstract

The structure of liquid Ga at ambient pressure (AP) were generated separately via ab initio and classical molecular dynamics simulations, and analysed with a cluster approach developed in terms of the local bond-orientational order (LBOO) parameters. Two types of cluster structures were found in both simulated liquids, one typified by sixfold orientational symmetry and the other showing fourfold orientational symmetry: The static structure factors (SSF) of the former are akin to that of the hard-sphere (HS) fluid; however, the SSFs of the latter display either an asymmetric first peak with a shape different from that of the HS fluid or even a shoulder on the high-q side of the first peak, similar as the anomalous SSF of liquid Ga at AP.