On the phase diagram of Mackay icosahedra

TL;DR

This study uses simulations to explore the phase behavior of monodisperse Mackay icosahedra, revealing fluid, crystalline, and rotator phases, and how attractive interactions influence phase transitions.

Contribution

It introduces a detailed phase diagram for Mackay icosahedra, highlighting the formation of rotator and crystalline phases under attractive interactions.

Findings

Identified fluid, crystalline, and rotator phases in the phase diagram.

Demonstrated phase transitions from dense crystal to rotator to fluid upon heating.

Showed that attractive interactions lead to similar phases as hard icosahedra.

Abstract

Using Monte Carlo and molecular dynamics simulations, we investigate the equilibrium phase behavior of a monodisperse system of Mackay icosahedra. We define the icosahedra as polyatomic molecules composed of a set of Lennard-Jones subparticles arranged on the surface of the Mackay icosahedron. The phase diagram contains a fluid phase, a crystalline phase and a rotator phase. We find that the attractive icosahedral molecules behave similar to hard geometric icosahedra for which the densest lattice packing and the rotator crystal phase have been identified before. We show that both phases form under attractive interactions as well. When heating the system from the dense crystal packing, there is first a transition to the rotator crystal and then another to a fluid phase.