The relationship between local density and bond-orientational order during crystallization of the Gaussian core model

Soft Matter
Yan-Wei Li, Zhao-Yan Sun

Abstract

Whether nucleation is triggered by density or by bond-orientational order is one of the most hotly debated issues in recent investigations of the crystallization process. Here, we present a numerical study of the relationship between them for soft particles within the isothermal-isobaric ensemble. We compress the system and thus obtain the fluid-solid transition. By investigating locally dense-packed particles and particles with a relatively high bond-orientational order in the compressing process, we find a sharp increase of the spatial correlations for both densely packed particles and highly bond-orientational ordered particles at the phase transition point, which provide new characterization methods for the liquid-crystal transition. We also find that it is the bond-orientational order rather than density that triggers the nucleation process. The relationship between the local density and the bond-orientational order parameter is strongly affected by the characterization methods used. The local bond order parameter (q6) shows clear correlation with the local density (ρ) in the fluid stage, while the coarse-grained form (q[combining macron]6) does not correlate with ρ at all, owing to the comparable spatial scales of q6 and ...Continue Reading

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Citations

May 10, 2018·The Journal of Chemical Physics·Xinqiang JiShenghua Xu
Feb 10, 2020·The Journal of Chemical Physics·Wenze OuyangShenghua Xu

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