Computation of the solid-liquid interfacial free energy in hard spheres by means of thermodynamic integration

TL;DR

This paper presents a thermodynamic integration method tailored for disordered systems to accurately compute the solid-liquid interfacial free energy in the hard-sphere model, including finite-size effects.

Contribution

It introduces a specialized thermodynamic integration scheme for disordered systems to determine interfacial free energies, with application to hard-sphere models.

Findings

Interfacial free energy for (100)-interface: 0.591(11)kBTσ−2

Finite-size scaling analysis was performed

Method effectively separates bulk and interface contributions

Abstract

We used a thermodynamic integration scheme, which is specifically designed for disordered systems, to compute the interfacial free energy of the solid-liquid interface in the hard-sphere model. We separated the bulk contribution to the total free energy from the interface contribution, performed a finite-size scaling analysis and obtained for the (100)-interface $\gamma=0.591(11)k_{B}T\sigma^{-2}$.