The role of the attractive forces in a supercooled liquid

Abstract

Molecular Dynamics simulations of crystallization in a supercooled liquid of Lennard-Jones particles with different range of attractions shows that the inclusion of the attractive forces from the first, second and third coordination shell increases the trend to crystallize systematic. The bond-order $Q_6$ in the supercooled liquid is heterogeneously distributed with clusters of particles with relative high bond-order for a supercooled liquid, and a systematic increase of the extent of heterogeneity with increasing range of attractions. The onset of crystallization appears in such a cluster, which together explains the attractive forces influence on crystallization. The mean square displacement and self-diffusion constant exhibit the same dependence on the range of attractions in the dynamics and shows, that the attractive forces and the range of the forces plays an important role for bond-ordering, diffusion and for crystallization.

arXiv comment10 pages, 6 figures

References in corpus (6)

• Accurate determination of crystal structures based on averaged local bond order parameters
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• Shifted forces in molecular dynamics
• The role of attractive forces in viscous liquids
• Role of the first coordination shell in determining the equilibrium structure and dynamics of simple liquids
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Cited by in corpus (3)

• Comparing four hard-sphere approximations for the low-temperature WCA melting line
• Efficient $d$-dimensional molecular dynamics simulations for studies of the glass-jamming transition
• Comparing zero-parameter theories for the WCA and harmonic-repulsive melting lines