Crystallization of hard aspherical particles

TL;DR

This study uses numerical simulations to relate particle shape and crystallizability in monodisperse hard aspherical particles, providing a phase diagram and insights into the properties of resulting crystalline structures.

Contribution

It introduces two simple order parameters to predict crystallizability based on particle shape and maps a phase diagram for 487 particle shapes.

Findings

Crystallizability correlates with surface-to-volume ratio and angular shape deviations.

A comprehensive phase diagram for diverse particle shapes is presented.

Physical properties of crystalline structures are analyzed and discussed.

Abstract

We use numerical simulations to study the crystallization of monodisperse systems of hard aspherical particles. We find that particle shape and crystallizability can be easily related to each other when particles are characterized in terms of two simple and experimentally accessible order parameters: one based on the particle surface-to-volume ratio, and the other on the angular distribution of the perturbations away from the ideal spherical shape. We present a phase diagram obtained by exploring the crystallizability of 487 different particle shapes across the two-order-parameter spectrum. Finally, we consider the physical properties of the crystalline structures accessible to aspherical particles, and discuss limits and relevance of our results.