Phase behavior of hard sheared cube family

TL;DR

This study explores the phase behavior of a family of sheared cube-shaped particles, revealing entropy-driven self-assembly into a discrete plastic crystal phase with specific orientational correlations, challenging previous assumptions about shape properties.

Contribution

It provides computational evidence of a discrete plastic crystal phase in sheared cubes and analyzes the relationship between particle orientation and crystal symmetry, expanding understanding of anisotropic particle self-assembly.

Findings

Discovery of a discrete plastic crystal phase in sheared cubes.

Strong correlation between particle orientations and crystal axes.

Shape geometry does not solely determine orientational disorder properties.

Abstract

A sheared cube is made out of a cube by giving a shear to the body in one direction keeping one of the faces fixed. We investigate here the thermodynamic phase behavior of a family of such regular hard sheared cubes, each of the members of the family having a distinct angle made by the faces with the perpendicular on the fixed face. Hard particle Monte Carlo (HPMC) has been performed with these anisotropic building blocks resulting entropy-driven self assembly. Thereby computational evidence of discrete plastic crystal phase has been found in crystal. The discrete plastic crystal phase is known to form through the spontaneous self-assembly of certain polyhedra. Throughout the entire solid regime particle orientations exhibit strong specific correlations before melting into a liquid, without any evidence of freely rotating plastic crystal at lower density solid. It has been thoroughly observed that geometrical attributes of the shapes don't determine any of the properties that designate this orientational disorder phase reported here. We also find that particle's rotational symmetric axes and one of the rotational symmetric axes of the unit cell of the crystal have a strong relationship in their alignment in space. These results, achieved with shapes having crystallographic point group symmetry, are investigated as being consistent with the phenomenology of discrete plastic crystal phase established in earlier works with hard particles having non-crystallographic point group symmetry.