Leaky Cell Model of Hard Spheres

TL;DR

This paper introduces a leaky cell model to analyze hard sphere packings on lattices, calculating free volumes and phase transitions, offering insights into crystalline coexistence and improving understanding of lattice-based packing behavior.

Contribution

The paper develops an exact geometric method to compute free volumes in a leaky cell model for lattice packings, extending previous liquid models and identifying phase transitions.

Findings

Exact free volume formulas for 2D and 3D lattices

Identification of phase transitions between lattice packings

Comparison with Carnahan-Starling and Percus-Yevick models

Abstract

We study packings of hard spheres on lattices. The partition function, and therefore the pressure, may be written solely in terms of the accessible free volume, i.e. the volume of space that a sphere can explore without touching another sphere. We compute these free volumes using a leaky cell model, in which the accessible space accounts for the possibility that spheres may escape from the local cage of lattice neighbors. We describe how elementary geometry may be used to calculate the free volume exactly for this leaky cell model in two- and three-dimensional lattice packings and compare the results to the well-known Carnahan-Starling and Percus-Yevick liquid models. We provide formulas for the free volumes of various lattices and use the common tangent construction to identify several phase transitions between them in the leaky cell regime, indicating the possibility of coexistence in crystalline materials.