Universal self-assembly of one-component three-dimensional dodecagonal quasicrystals

TL;DR

This paper introduces a universal method to predict the formation of three-dimensional dodecagonal quasicrystals in one-component systems using molecular dynamics simulations, simplifying the search for conditions favoring such structures.

Contribution

The authors develop a universal criterion based on fluid structure parameters to efficiently identify conditions for dodecagonal quasicrystal formation in various particle systems.

Findings

Method accurately predicts quasicrystal formation in four different potentials.

The mechanism of formation is universal across metallic and soft-matter systems.

The approach reduces computational effort in phase search.

Abstract

Using molecular dynamics simulations, we study computational self-assembly of one-component three-dimensional dodecagonal (12-fold) quasicrystals in systems with two-length-scale potentials. Existing criteria for three-dimensional quasicrystal formation are quite complicated and rather inconvenient for particle simulations. So to localize numerically the quasicrystal phase, one should usually simulate over a wide range of system parameters. We show how to universally localize the parameters values at which dodecagonal quasicrystal order may appear for a given particle system. For that purpose, we use a criterion recently proposed for predicting decagonal quasicrystal formation in one-component two-length-scale systems. The criterion is based on two dimensionless effective parameters describing the fluid structure which are extracted from radial distribution function. The proposed method allows reducing the time spent for searching the parameters favoring certain solid structure for a given system. We show that the method works well for dodecagonal quasicrystals; this results is verified on four systems with different potentials: Dzugutov potential, oscillating potential which mimics metal interactions, repulsive shoulder potential describing effective interaction for core/shell model of colloids and embedded-atom model potential for aluminum. Our results suggest that mechanism of dodecagonal quasicrystal formation is universal for both metallic and soft-matter systems and it is based on competition between interparticle scales.