Irreducible finite-size effects in the surface free energy of NaCl crystals from crystal-nucleation data (Articolo in rivista)

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Label
  • Irreducible finite-size effects in the surface free energy of NaCl crystals from crystal-nucleation data (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Zykova-Timan, T; Valeriani, C; Sanz, E; Frenkel, D; Tosatti, E (2008)
    Irreducible finite-size effects in the surface free energy of NaCl crystals from crystal-nucleation data
    in Physical review letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Zykova-Timan, T; Valeriani, C; Sanz, E; Frenkel, D; Tosatti, E (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 100 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • \"[Zykova-Timan, T.] ETHZ, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland; [Zykova-Timan, T.; Tosatti, E.] SISSA, I-34014 Trieste, Italy; [Zykova-Timan, T.; Tosatti, E.] INFM Democritos, I-34014 Trieste, Italy; [Valeriani, C.; Frenkel, D.] FOM, Inst Atom & Mol Phys, NL-1098 SJ Amsterdam, Netherlands; [Sanz, E.] Univ Utrecht, Dept Phys, NL-3584 CC Utrecht, Netherlands; [Frenkel, D.] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England; [Tosatti, E.] Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy (literal)
Titolo
  • Irreducible finite-size effects in the surface free energy of NaCl crystals from crystal-nucleation data (literal)
Abstract
  • In this Letter we report a simulation study in which we compare the solid-liquid interfacial free energy of NaCl at coexistence, gamma(LS), with the value that follows from the height of the homogeneous nucleation barrier. The two estimates differ by more than 100%. Smaller discrepancies are found for gamma(LS) of hard-sphere and of Lennard-Jones particles. We consider a variety of possible causes for this discrepancy and conclude that it is due to a finite-size effect that cannot be corrected for by any simple thermodynamic procedure. By taking into account the finite-size effects of gamma(LS) obtained in real nucleation experiments, we obtain quantitative agreement between gamma(LS) estimated in the simulations and derived from the experiments. Our finding suggests that most published solid-liquid surface free energies derived from nucleation experiments will have to be revised. (literal)
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