相关论文: Total-energy-based prediction of a quasicrystal st…

We discover the detailed atomic structure of $d$-MgZnY, a stable decagonal quasicrystal alloy of the layered Frank-Kasper type, and related phases, using the "tiling and decoration" approach. The atoms have invariable sites in the rectangle…

This paper continues our study of quasicrystals initiated in Part I. We propose a general mechanism for constructing quasicrystals, existing globally in time, in spatially-extended systems (partial differential equations with Euclidean…

Using a strategy that may be applied in theory or in experiments, we identify the regime in which a model binary soft matter mixture forms quasicrystals. The system is described using classical density functional theory combined with…

We identify several new quasicrystal approximants in alloy systems in which quasicrystals have not been previously reported. Some occur in alloys with large size contrast between the constituent elements, either containing small Boron…

A new class of self-similar ordered structures with non-crystallographic point symmetries is presented. Each of these structures, named superquasicrystals, is given as a section of a higher-dimensional "crystal" with recursive superlattice…

Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…

Crystal structure prediction is a central problem of theoretical crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on either energy landscape exploration$^{1,2}$ or, more…

Although quasicrystals have been studied for 25 years, there are many open questions concerning their stability: What is the role of phason fluctuations? Do quasicrystals transform into periodic crystals at low temperature? If yes, by what…

Quasicrystals lack translational symmetry, but can still exhibit long-ranged order, promoting them to candidates for unconventional physics beyond the paradigm of crystals. Here, we apply a real-space functional renormalization group…

Almost all observed square-triangle quasicrystals in soft-matter systems contain a large number of point-like defects, yet the role these defects play in stabilizing the quasicrystal phase remains poorly understood. In this work, we…

Fractals and quasiperiodic structures share self-similarity as a structural property. Motivated by the link between Fibonacci fractals and quasicrystals which are scaled by the golden mean ratio $\frac{1+\sqrt{5}}{2}$, we introduce and…

Topological properties of crystals and quasicrystals is a subject of recent and growing interest. This Letter reports an experiment where, for certain quasicrystals, these properties can be directly retrieved from diffraction. We directly…

We apply the pseudopotential density functional perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two important metallic alloys, NiAl and PdTi. We derive the theory…

Quasicrystals, structures that are ordered yet aperiodic, defy conventional band theory, confining most studies to finite-size real-space numerics. We overcome this limitation with a configuration-space framework that predicts and explains…

Quasicrystals (QCs) are a class of aperiodic ordered structures that emerge in various systems, from metallic alloys to soft matter and driven non-equilibrium systems. Within a mesoscale theory based on slowly-varying complex amplitudes for…

Quasicrystals are long-range ordered, yet not periodic, and thereby present a fascinating challenge for condensed matter physics, as one cannot resort to the usual toolbox based on Bloch's theorem. Here, we present a numerical method for…

We present new evidence supporting the quasi-unit cell description of the $Al_{72}Ni_{20}Co_{8}$ decagonal quasicrystal which shows that the solid is composed of repeating, overlapping decagonal cluster columns with broken 10-fold symmetry.…

Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…

The first complete ab initio zero-temperature ternary phase diagram is constructed from the calculated energies of the elemental, binary and ternary Ti-Zr-Ni phases; for this, the icosahedral i-TiZrNi quasicrystal phase is approximated by…

In this paper, we'll hunt for ordered crystal structures that may be stable, and that would explain the brittleness of electrical steel. I.e we wish to find crystals with negative formation energy, if it turns out that these structures are…