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.
|Journal||Journal of Physics: Conference Series|
|State||Published - 24 Dec 2018|
|Event||29th IUPAP Conference on Computational Physics, CCP 2017 - , France|
Duration: 9 Jul 2017 → 13 Jul 2017