Please use this identifier to cite or link to this item:
http://bura.brunel.ac.uk/handle/2438/3256
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Tóth, GI | - |
dc.contributor.author | Granasy, L | - |
dc.coverage.spatial | 8 | en |
dc.date.accessioned | 2009-04-30T15:24:49Z | - |
dc.date.available | 2009-04-30T15:24:49Z | - |
dc.date.issued | 2009 | - |
dc.identifier.citation | Journal of Physical Chemistry B. 113(15) 5141-5148. | en |
dc.identifier.uri | http://bura.brunel.ac.uk/handle/2438/3256 | - |
dc.description.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. | en |
dc.format.extent | 240 bytes | - |
dc.format.mimetype | text/plain | - |
dc.language.iso | en | - |
dc.publisher | American Chemical Society | en |
dc.relation.ispartof | Brunel Centre for Advanced Solidification Technology; | - |
dc.subject | crystallization; nucleation theory; phase-field; Tolman-length | en |
dc.title | Crystal nucleation in the hard-sphere system revisited: A critical test of theoretical approaches | en |
dc.type | Research Paper | en |
Appears in Collections: | Materials Engineering Brunel Centre for Advanced Solidification Technology (BCAST) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Crystal Nucleation in the Hard-Sphere System Revisited.txt | 240 B | Text | View/Open |
Items in BURA are protected by copyright, with all rights reserved, unless otherwise indicated.