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Please use this identifier to cite or link to this item: http://bura.brunel.ac.uk/handle/2438/3256

Title: Crystal nucleation in the hard-sphere system revisited: A critical test of theoretical approaches
Authors: Tóth, GI
Granasy, L
Keywords: crystallization; nucleation theory; phase-field; Tolman-length
Publication Date: 2009
Publisher: American Chemical Society
Citation: Journal of Physical Chemistry B. 113(15) 5141-5148.
Abstract: The hard-sphere system is the best known fluid that crystallizes: the solid-liquid interfacial free energy, the equations of state, and the height of the nucleation barrier are known accurately, offering a unique possibility for a quantitative validation of nucleation theories. A recent significant downward revision of the interfacial free energy from ∼0.61kT/σ2 to (0.56 ( 0.02)kT/σ2 [Davidchack, R.; Morris, J. R.; Laird, B. B. J. Chem. Phys. 2006, 125, 094710] necessitates a re-evaluation of theoretical approaches to crystal nucleation. This has been carried out for the droplet model of the classical nucleation theory (CNT), the self-consistent classical theory (SCCT), a phenomenological diffuse interface theory (DIT), and single- and two-field variants of the phase field theory that rely on either the usual double-well and interpolation functions (PFT/S1 and PFT/S2, respectively) or on a Ginzburg-Landau expanded free energy that reflects the crystal symmetries (PFT/GL1 and PFT/GL2). We find that the PFT/GL1, PFT/GL2, and DIT models predict fairly accurately the height of the nucleation barrier known from Monte Carlo simulations in the volume fraction range of 0.52 < φ < 0.54, whereas the CNT, SCCT, PFT/S1, and PFT/S2 models underestimate it significantly.
URI: http://bura.brunel.ac.uk/handle/2438/3256
Appears in Collections:Materials Engineering
Brunel Centre for Advanced Solidification Technology (BCAST)

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