Analysis of a Lennard-Jones fcc structure melting to the corresponding frozen liquid: differences between the bulk and the surface

TL;DR

This study uses molecular dynamics to analyze how a Lennard-Jones face-centered cubic structure melts and freezes, revealing density and correlation differences between the surface and bulk regions.

Contribution

It provides new insights into surface versus bulk structural differences during Lennard-Jones melting and freezing processes using detailed structure factor analysis.

Findings

Surface is less dense than the bulk near the free surface.

Frozen liquid surface has similar spatial correlations to the bulk.

The observed effects are intrinsic to Lennard-Jones melting, independent of other parameters.

Abstract

We computed a Lennard Jones frozen liquid with a free surface using classical molecular dynamics. The structure factor curves on the free surface of this sample was calculated for different depths knowing that we have periodic boundary conditions on the other parts of the sample. The resulting structure factor curves show an horizontal shift of their first peak depending on how deep in the sample the curves are computed. We analyze our resulting curves in the light of spatial correlation functions during melting and at when the liquid is frozen. The conclusion is that near the free surface the sample is less dense than in the bulk and that the frozen liquid surface has a spatial correlation which does not differ very much from that of the bulk. This result is intrinsic to the melting of the Lennard Jones liquid and does not depend on any other parameter.