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Local Order and Crystallization of Dense Polydisperse Hard Spheres

Local Order and Crystallization of Dense Polydisperse Hard Spheres

Daniele Coslovich, Misaki Ozawa, Ludovic Berthier

J Phys Condens Matter. 2018 Apr 11;30(14):144004.

PMID: 29460847

Abstract:

Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap for a class of models of size polydisperse fluids, which we successfully equilibrate beyond laboratory time scales by means of the swap Monte Carlo algorithm. In this contribution, we study the interplay between compositional and geometric local orders in a model of polydisperse hard spheres equilibrated with this algorithm. Local compositional order has a weak state dependence, while local geometric order associated to icosahedral arrangements grows more markedly but only at very high density. We quantify the correlation lengths and the degree of sphericity associated to icosahedral structures and compare these results to those for the Wahnström Lennard-Jones mixture. Finally, we analyze the structure of very dense samples that partially crystallized following a pattern incompatible with conventional fractionation scenarios. The crystal structure has the symmetry of aluminum diboride and involves a subset of small and large particles with size ratio approximately equal to 0.5.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP12041508	Aluminum diboride		12041-50-8	Price

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