Related papers: Quasicrystal structure prediction: A review
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
Classical density-functional theory is employed to study finite-temperature trends in the relative stabilities of one-component quasicrystals interacting via effective metallic pair potentials derived from pseudopotential theory. Comparing…
For many years, quasicrystals were observed only as solid-state metallic alloys, yet current research is now actively exploring their formation in a variety of soft materials, including systems of macromolecules, nanoparticles and colloids.…
Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…
Quasicrystals are metal alloys whose noncrystallographic symmetry and lack of structural periodicity challenge methods of experimental structure determination. Here we employ quantum-based total-energy calculations to predict the structure…
Understanding the growth of quasicrystals poses a challenging problem, not the least because the quasiperiodic order present in idealized mathematical models of quasicrystals prohibit simple local growth algorithms. This can only be…
In this paper the problem of the theory of a quasicrystal structures - the determination of coordinates of each atom of quasicrystal in analytical form - is solved. Within the framework of the proposed model a periodic crystal can be…
Quasicrystals and their periodic approximants are complex phases, which have by now been observed in many metallic alloys, soft matter systems, and particle simulations. In recent experiments of thin-film perovskites on solid substrates,…
The relative stability of three-dimensional icosahedral quasicrystals in multi-component systems has been investigated based on a coupled-mode Swift-Hohenberg model with two-length-scales. A recently developed projection method, which…
We introduce an approach to computing the free energy of quasicrystals, which we use to calculate phase diagrams for systems of two-dimensional patchy particles with five regularly arranged patches that have previously been shown to form…
Due to their aperiodic nature, quasicrystals are one of the least understood phases in statistical physics. One significant complication they present in comparison to their periodic counterparts is the fact that any quasicrystal can be…
We investigate quasicrystal-forming soft matter using a two-scale phase field crystal model. At state points near thermodynamic coexistence between bulk quasicrystals and the liquid phase, we find multiple metastable spatially localized…
Based on extended free energy of soft-matter quasicrystals and the variation principle on thermodynamic stability, this study reports the results on stability of the first kind of soft-matter quasicrystals. They are dependent only upon the…
Quasicrystals whose building blocks are of mesoscopic rather than atomic scale have recently been discovered in several soft-matter systems. Contrary to metallurgic quasicrystals whose source of stability remains a question of great debate…
This paper summarises a two-hour discussion at the Ninth International Conference on Quasicrystals, including nearly 20 written comments sent afterwards, concerning (i) the meaning [if any] of clusters in quasicrystals; (ii) phason…
In this paper, a technique for constructing quasiperiodic structures is suggested, which allows one by the assigned matching to restore the atoms density distribution formula of a corresponding quasicrystal. The algorithm to restore the…
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous…
We present a brief history of quasicrystals and a short introduction to classical lattice-gas models of interacting particles. We discuss stability of non-periodic tilings and one-dimensional sequences of symbols seen as ground states of…
Are quasicrystals stable or metastable? Density functional theory (DFT) is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their energies cannot be calculated using conventional ab initio…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…