Quasicrystals in the Molecular Dynamic Model of Pure Aluminum

TL;DR

This study uses molecular dynamics simulations to investigate the formation of quasicrystalline structures in pure aluminum, revealing non-fcc crystal structures and tiling patterns characteristic of dodecagonal quasicrystals.

Contribution

It demonstrates the spontaneous formation of quasicrystal-like structures in a molecular dynamics model of aluminum, highlighting new crystallization centers and tiling patterns.

Findings

Identification of hexagonal and rhombic crystallization centers.

Observation of quasicrystal-like tiling patterns.

Detection of twelfth-order Laue patterns.

Abstract

Growth and structures of crystals in the model of Al obtained in results of isothermal annealing after quick cooling to certain temperatures are studied by the method of molecular dynamics applying the known potential of EAM type. The growing nanocrystals have not fcc crystal structure in spite of it stable when setting in initial condition. We have determined two types of crystallization centers with hexagonal and rhombic crystalline lattices. Both lattices are built from hexagonal clusters of 15 atoms, the Frank and Kasper type. In many places, small crystalline chips with these lattices coincide one with another forming pictures typical for quasicrystals of dodecagonal type; and translation symmetry in direction perpendicular to the sections with hexagons takes place. The tilling picture for the obtained structure is constructed and it is compared with the tilling picture for the known quasicrystals of dodecagonal type. The nature of forming of such quasicrystals is considered including the question on additional Laue patterns of twelfth order.