Simulation of the binary hard-sphere crystal/melt interface

Abstract

We report results of molecular-dynamics simulations on a planar binary hard-sphere disordered facecentered-cubic [100] crystal/melt interface. From the analysis of the single-particle density and diffusion profiles for the separate components, several phenomena are observed. The density profile for the smaller particle has an envelope that is decidedly nonmonotonic, unlike the same quantity for single-component systems. Also, the coarse-scaled density profiles show that the mole fractions of the two coexisting phases change from crystal-like to meltlike values over a length scale that is much shorter than that of the overall density, which exhibits a pronounced deficit in the interfacial region, indicating inefficient wetting of the [100] crystal surface by the fluid.