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 language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 2006|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics