Generalized Bond Order Parameters to Characterize Transient Crystals

Abstract

Higher order parameters in the hard disk fluid are computed to investigate the number, the life time and size of transient crystal nuclei in the pre-freezing phase. The methodology introduces further neighbor shells bond orientational order parameters and coarse-grains the correlation functions needed for the evaluation of the stress autocorrelation function for the viscosity. We successfully reproduce results by the previous collision method for the pair orientational correlation function, but some two orders of magnitude faster. This speed-up allows calculating the time dependent four body orientational correlation between two different pairs of particles as a function of their separation, needed to characterize the size of the transient crystals. The result is that the slow decay of the stress autocorrelation function near freezing is due to a large number of rather small crystal nuclei lasting long enough to lead to the molasses tail.

10 pages, 11 figures, to appear in J. Chem. Phys

References in corpus (5)

• Accurate determination of crystal structures based on averaged local bond order parameters
• Simple and efficent algorithm for large scale molecular dynamics simulation in hard disk systems
• Long Time Tail of the Velocity Autocorrelation Function in a Two-Dimensional Moderately Dense Hard Disk Fluid
• The Origin of Persistent Shear Stress in Supercooled Liquids
• Study of Transient Nuclei near Freezing

Cited by in corpus (7)

• Zero-temperature glass transition in two dimensions
• Hard-sphere melting and crystallization with event-chain Monte Carlo
• Nature of Intrinsic Uncertainties in Equilibrium Molecular Dynamics Estimation of Shear Viscosity for Simple and Complex Fluids
• Density-Dependent Finite System-Size Effects in Equilibrium Molecular Dynamics Estimation of Shear Viscosity: Hydrodynamic and Configurational Study
• Sequential Phase Transitions and Transient Structured Fluctuations in Two-Dimensional Systems with a High-Density Kagome Lattice Phase
• Simple and efficient methods for local structural analysis in polydisperse hard disk systems
• Microscopic Mechanisms of Diffusion Dynamics: A Comparative Efficiency Study of Event-Chain Monte Carlo Variants in Dense Hard Disk Systems