Coarse Molecular-Dynamics Determination of the Onset of Structural Transitions: Melting of Crystalline Solids

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.