Bond Orientational Order Parameters for Classifying Solid-like Clusters in a Lennard-Jones System near Liquid-Solid Transition and at Solid States

Sheng Yuan Zeng, Chih Hao Hsu, Ten Ming Wu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

In this paper, we introduced an order parameter, named the local structure similarity (LSS), to measure the resemblance of a cluster structure in a liquid with respect to a perfect crystal. The LSS is based on a dot product of two bond orientational order complex vectors, with one vector associated with a particle in a liquid and the other vector with a particle in a crystal. The calculation of the LSS should scan the entire space of the Euler angles determined by the two coordinate frames describing individually the liquid and the crystal. The effectiveness of the LSS was examined by solid-like clusters in a Lennard-Jones (LJ) system near its liquid-solid phase transition and at solid states below its melting point, where the thermodynamic states of the LJ system were obtained by simulation annealing. The LSS measure was utilized to scrutinize the fcc-like, hcp-like, and bcc-like clusters classified by criteria based on W4and W6order parameters. As indicated by our results, the two ways of classification are consistent for fcc-like and hcp-like clusters, which are in a close resemblance to their crystalline counterparts. However, the classification with positive W6for bcc-like clusters is inconsistent with the results of the LSS measure, which was confirmed by clusters in a LJ system confined between two parallel slabs of particles in the bcc structure arrangement.

Original languageEnglish
Pages (from-to)2018-2030
Number of pages13
JournalJournal of Physical Chemistry A
Volume126
Issue number12
DOIs
StatePublished - 31 Mar 2022

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