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

Area of Science:

• Materials Science
• Computational Physics
• Crystallography

Background:

• Three-dimensional quasicrystal formation is complex to predict computationally.
• Existing criteria for quasicrystal phase localization are difficult to apply in particle simulations.
• Simulating a wide range of parameters is typically required to identify quasicrystal phases.

Purpose of the Study:

• To develop a universal and efficient method for localizing dodecagonal quasicrystal formation in simulations.
• To simplify the search for system parameters that favor dodecagonal quasicrystal order.
• To validate a predictive criterion for quasicrystal formation across diverse material systems.

Main Methods:

• Utilized molecular dynamics simulations to study computational self-assembly.
• Applied a criterion based on two dimensionless effective parameters derived from the radial distribution function.
• Tested the method on four systems with distinct potentials: Dzugutov, oscillating, repulsive shoulder, and embedded-atom model potentials.

Main Results:

• Successfully localized parameter values for dodecagonal quasicrystal formation.
• Demonstrated the criterion's effectiveness for dodecagonal quasicrystals across metallic and soft-matter systems.
• Verified the universality of the dodecagonal quasicrystal formation mechanism.

Conclusions:

• The proposed criterion offers a significant reduction in computational time for identifying quasicrystal formation.
• The mechanism of dodecagonal quasicrystal formation is universal, driven by the competition between interparticle scales.
• This approach facilitates the study of quasicrystals in both metallic and soft-matter systems.