Molecular-dynamics investigation of solid-liquid coexistence

Molecular-dynamics simulation of a crystalline fcc solid-liquid interface has been carried out for the first time for a three-dimensional model system with interparticle interaction described by a purely repulsive pair potential: φ(r) = 4∈[(σ/r)12 -(σ/r)6]+∈ for r≤21/6σ, and φ = 0 for r > 21/6σ. We have shown that the profile of potential energies versus layers [parallel to (100) plane] varies steeply in the interfacial region. The time variation of the profile has also been calculated for different temperatures including the overheating and supercooling states of the solid and liquid phases. © 1978 American Institute of Physics.