Molecular dynamics investigation of the crystal–fluid interface. I. Bulk properties

Abstract

Properties of the crystal and liquid phases have been measured for a system of particles interacting through a modified Lennard-Jones potential. Through constant pressure molecular dynamics, we have evaluated the density and internal energy of these phases at a pressure that approximates that of the vapor phase. The free energy of the crystal is obtained with the Einstein crystal as a reference state, and the liquid free energy is measured relative to the ideal gas. The triple point temperature is obtained. Compressibilities and Gruneisen parameters are obtained at zero temperature and the triple point. Dynamic properties of the supercooled liquid state are also calculated. These results are applied in forthcoming publications which calculate surface excess quantities and dynamic properties of the fcc (111), (100), and (110) faces.