Coarse molecular-dynamics determination of the onset of structural transitions: Melting of crystalline solids

Miguel A. Amat, Ioannis G. Kevrekidis, Dimitrios Maroudas

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach provides a means for constructing effective free-energy landscapes of structural transitions in condensed matter. The predictions of the approach for the thermodynamic melting point of a model silicon system are in excellent agreement with those of "traditional" techniques for melting-point calculations, as well as with literature values.

Original languageEnglish (US)
Article number132201
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume74
Issue number13
DOIs
StatePublished - Oct 9 2006

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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