IDEAS home Printed from https://ideas.repec.org/h/spr/sprchp/978-3-319-24633-8_5.html
   My bibliography  Save this book chapter

Monte Carlo Simulation of Crystal-Liquid Phase Coexistence

In: High Performance Computing in Science and Engineering ’15

Author

Listed:
  • Antonia Statt

    (Graduate School Materials Science in Mainz
    Johannes Gutenberg-Universität, Institut für Physik)

  • Fabian Schmitz

    (Johannes Gutenberg-Universität, Institut für Physik)

  • Peter Virnau

    (Johannes Gutenberg-Universität, Institut für Physik)

  • Kurt Binder

    (Johannes Gutenberg-Universität, Institut für Physik)

Abstract

When a crystal nucleus is surrounded by coexisting fluid in a finite volume in thermal equilibrium, the thermodynamic properties of the fluid (density, pressure, chemical potential) are uniquely related to the surface excess free energy of the nucleus. Using a model for weakly attractive soft colloidal particles, it is shown that this surface excess free energy can be determined accurately from Monte Carlo simulations over a wide range of nucleus volumes, and the resulting nucleation barriers are completely independent from the size of the total volume of the system. A necessary ingredient of the analysis, the pressure at phase coexistence in the thermodynamic limit, is obtained from the interface velocity method. Computing the solid-liquid interface excess free energy via the ensemble switch method, a detailed test of classical nucleation theory is possible (assuming the hypothetical spherical nucleus shape, which is not realized when the crystal nucleus is facetted). Consequences for the interpretation of experiments will be briefly discussed.

Suggested Citation

  • Antonia Statt & Fabian Schmitz & Peter Virnau & Kurt Binder, 2016. "Monte Carlo Simulation of Crystal-Liquid Phase Coexistence," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering ’15, edition 1, pages 75-87, Springer.
    • Handle: RePEc:spr:sprchp:978-3-319-24633-8_5
    DOI: 10.1007/978-3-319-24633-8_5
    as

    Download full text from publisher

    To our knowledge, this item is not available for download. To find whether it is available, there are three options:
    1. Check below whether another version of this item is available online.
    2. Check on the provider's web page whether it is in fact available.
    3. Perform a
    for a similarly titled item that would be available.

    More about this item

    Keywords

    ;
    ;
    ;
    ;
    ;

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:spr:sprchp:978-3-319-24633-8_5. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.springer.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.