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

Lin Yuan Chen, Ten-Ming Wu*

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

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.

Original languageEnglish
Article number012016
JournalJournal of Physics: Conference Series
Volume1136
Issue number1
DOIs
StatePublished - 24 Dec 2018
Event29th IUPAP Conference on Computational Physics, CCP 2017 - , France
Duration: 9 Jul 201713 Jul 2017

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