Nucleation barriers in tetrahedral liquids spanning glassy and crystallizing regimes

Abstract

Crystallization and vitrification of tetrahedral liquids are important both from a fundamental and a technological point of view. Here, we study via extensive umbrella sampling Monte Carlo computer simulations the nucleation barriers for a simple model for tetrahedral patchy particles in the regime where open tetrahedral crystal structures (namely cubic and hexagonal diamond and their stacking hybrids) are thermodynamically stable. We show that by changing the angular bond width, it is possible to move from a glass-forming model to a readily crystallizing model. From the shape of the barrier we infer the role of surface tension in the formation of the crystalline clusters. Studying the trends of the nucleation barriers with the temperature and the patch width, we are able to identify an optimal value of the patch size that leads to easy nucleation. Finally, we find that the nucleation barrier is the same, within our numerical precision, for both diamond crystals and for their stacking forms.

12 pages, 11 figures

References in corpus (3)

• Determination of phase diagrams via computer simulation: Methodology and applications to water, electrolytes and proteins
• Rate of Homogeneous Crystal Nucleation in molten NaCl
• State-of-the-art models for the phase diagram of carbon and diamond nucleation

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