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

TL;DR

This paper introduces a coarse molecular-dynamics method using an order parameter to map free-energy landscapes, accurately predicting the melting point of crystalline solids and offering a new tool for studying structural transitions.

Contribution

The paper presents a novel coarse MD approach for determining free-energy landscapes of melting, aligning well with traditional methods and literature data.

Findings

Accurately predicts the melting point of silicon

Maps effective free-energy landscapes of structural transitions

Aligns with traditional melting-point calculation methods

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.