Ab InitioMolecular Dynamics Study of First-Order Phase Transitions: Melting of Silicon

Abstract

We present a scheme to compute the thermodynamic properties and the phase stability of materials based on parameter-free microscopic quantum theory. Taking silicon as an example we show that properties like the specific entropy, the specific volume, or the heat capacity of a solid and a liquid can be calculated accurately. In particular, we can locate the solid-liquid phase boundary and compute how thermodynamic properties change upon melting. This greatly extends the range of first-principles predictions of materials properties.