Effect of polydispersity on the relative stability of hard-sphere crystals

TL;DR

This study uses advanced computational methods to compare the stability of fcc and hcp crystal structures in polydisperse hard-sphere systems, revealing fcc stability below a certain polydispersity threshold.

Contribution

It extends the nonequilibrium potential refinement and lattice switch methods to the semigrand ensemble for analyzing polydisperse systems.

Findings

fcc is more stable than hcp below terminal polydispersity

Semigrand potentials calculated for both structures

Bias sampling scheme effectively used for stability analysis

Abstract

By extending the nonequilibrium potential refinement algorithm and lattice switch method to the semigrand ensemble, the semigrand potentials of the fcc and hcp structures of polydisperse hard-sphere crystals are calculated with the bias sampling scheme. The result shows that the fcc structure is more stable than the hcp structure for polydisperse hard-sphere crystals below the terminal polydispersity.