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

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

2006-06-13

arxiv.org/abs/cond-mat/0606326v1

Physical Review B 74, 132201 (2006)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.74.132201

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.

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