Surface tension of monoatomic liquids after relaxation: the main energy contributions

TL;DR

This paper develops a simple atomistic theory to calculate surface tension of monatomic liquids based on interatomic potentials, explaining energy contributions and predicting effects of curvature and density changes.

Contribution

It introduces a parameter-free model linking surface tension to interatomic potentials and bond stretching, providing insights into energy contributions at liquid interfaces.

Findings

Bond stretching accounts for 20-45% of surface energy.

Calculated surface tension coefficients match experimental data within 1.3 times.

Surface tension increases with surface curvature and atomic layer density.

Abstract

We consider the atomistic origin and the main mechanisms determining the energy of a liquid interface after relaxation. A simple theory is constructed for the monatomic densely packed liquids that allows calculation of the surface tension coefficients based on the interatomic potential parameters, without fitting coefficients. Considered are the potential energies of both <<broken>> and stretched bonds between surface atoms. The later contribution is found to be from $20 \%$ to $45 \%$, with an average stretching of the first layer in the range of $7 \% - 14 \%$. The equality of the unit tension force and the unit surface energy is shown. The calculated surface tension coefficients relate to the experimental values as $1.0 - 1.3$ for the ten $fcc$ substances considered. For twenty $bcc$ substances, this range is $0.65 - 1.35$. The increase of density of the second atomic layer is predicted, due to its influence on the coordination number of surface atoms. For a convex surface, increase in the surface tension coefficient with increase in curvature is predicted.