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Combining Rare Events Techniques: Phase Change in Si Nanoparticles

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Abstract

We describe a combined Restrained MD/Parallel Tempering approach to study the difference in free energy as a function of a set of collective variables between two states in presence of metastabilities in the manifold orthogonal to the one spanned by the chosen collective variables. We illustrate the method by an extended study of the relative stability of the amorphous vs crystalline Si nanoparticles embedded in a-SiO2 of size ranging between 0.8 and 1.8 nm as a function of temperature [S. Orlandini, S. Meloni, and L. Colombo in Phys. Rev. B 83:235303, 2011]. The results show that the method permits to get over the hidden metastabilities. Finally, we try to identify the missing collective variables from the Restrained MD/Parallel Tempering trajectories and analyze whether the collective variable used to control the amorphous-to-crystalline transition is adequate to describe the mechanism of crystallization of some of the nanoparticles considered.

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Authors and Affiliations

  1. School of Physics, University College Dublin, Room 302 EMSC-UCD, Belfield, Dublin 4, Ireland

    Simone Meloni & Giovanni Ciccotti

  2. Consorzio Interuniversitario per le Applicazioni di Supercalcolo Per Università e Ricerca (CASPUR), Via dei Tizii 6, 00185, Rome, Italy

    Sergio Orlandini & Simone Meloni

  3. Dipartimento di Chimica, Università “Sapienza”, P.la A. Moro 5, 00185, Rome, Italy

    Sergio Orlandini

  4. Dipartimento di Fisica and CNISM, Università “Sapienza”, P.la A. Moro 5, 00185, Rome, Italy

    Giovanni Ciccotti

Authors
  1. Sergio Orlandini
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  2. Simone Meloni
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  3. Giovanni Ciccotti
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Correspondence to Simone Meloni.

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Orlandini, S., Meloni, S. & Ciccotti, G. Combining Rare Events Techniques: Phase Change in Si Nanoparticles. J Stat Phys 145, 812–830 (2011). https://doi.org/10.1007/s10955-011-0390-9

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  • DOI: https://doi.org/10.1007/s10955-011-0390-9

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