The dodecagonal quasicrystal classified into the five-dimensional space group P126/mmc, recently discovered in a Mn-Cr-Ni-Si alloy, has been analyzed using atomic-resolution spherical aberration-corrected electron microscopy, i.e. high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and conventional transmission electron microscopy. By observing along the 12-fold axis, non-periodic tiling consisting of an equilateral triangle and a square has been revealed, of which common edge length is a = 4.560 A. These tiles tend to form a network of dodecagons of which size is (2+Sqrt(3))a ~ 17 A in diameter. The tiling was interpreted as an aggregate of 100 A-scale oriented domains of high- and low-quality quasicrystals with small crystallites appearing at their boundaries. The quasicrystal domains exhibited a densely-filled circular acceptance region in the phason space. This is the first observation of the acceptance region in an actual dodecagonal quasicrystal.
Atomic structure model consistent with the electron microscopy images is a standard Frank-Kasper decoration of the triangle and square tiles, that can be inferred from the crystal structures of Zr4Al3 and Cr3Si. Four kinds of layers located at z = 0, +-1/4 and 1/2 are stacked periodically along the 12-fold axis, and the atoms at z = 0 and 1/2 form hexagonal anti-prisms consistently with the 126-screw axis. The validity of this structure model was examined by means of powder X-ray diffraction.
Dodecagonal bilayer graphene quasicrystal has 12-fold rotational order but lacks translational symmetry which prevents the application of band theory. In this paper, we study the electronic and optical properties of graphene quasicrystal with large-scale tight-binding calculations involving more than ten million atoms. We propose a series of periodic approximants which reproduce accurately the properties of quasicrystal within a finite unit cell. By utilizing the band-unfolding method on the smallest approximant with only 2702 atoms, the effective band structure of graphene quasicrystal is der…
Vacancy swelling of quasicrystals under irradiation is considered. In quasicrystals, the evolution of dislocations is accompanied by the formation of phasons which are localized topological defects of the vacancy and interstitial types. At moderate temperatures the diffusivity of phasons is low which leads to the formation of ring-or disk-shaped phason trails inside dislocation loops. To find the capture efficiency of point defects by a dislocation loop with the complementary ring of phasons the steady-state drift-diffusional problem is solved in the toroidal geometry by the successive overrel…
We build an effective field theory (EFT) for quasicrystals -- aperiodic incommensurate lattice structures -- at finite temperature, entirely based on symmetry arguments and a well-define action principle. By means of Schwinger-Keldysh techniques, we derive the full dissipative dynamics of the system and we recover the experimentally observed diffusion-to-propagation crossover of the phason mode. From a symmetry point of view, the diffusive nature of the phason at long wavelengths is due to the fact that the internal translations, or phason shifts, are symmetries of the system with no associate…
Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density functional theory (DFT)-derived energies and forces. Favored interatomic separations align with the geometry of icosahedral motifs that overlap to create face-centered icosahedral order on a hierarchy of length scales. Molecular dynamics simulations, supplemented with Monte Carlo steps to swap chemical species, efficiently sample the configuration space of our mod…
