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

Lin Yuan Chen, Ten-Ming Wu*

*此作品的通信作者

研究成果: Conference article同行評審

摘要

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.

原文English
文章編號012016
期刊Journal of Physics: Conference Series
1136
發行號1
DOIs
出版狀態Published - 24 十二月 2018
事件29th IUPAP Conference on Computational Physics, CCP 2017 - , France
持續時間: 9 七月 201713 七月 2017

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