Related papers: Quasicrystal structure prediction: A review
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 are aperiodically ordered solids that exhibit long-range order without translational periodicity, bridging the gap between crystalline and amorphous materials. Due to their lack of translational periodicity, information on…
Model sets play a fundamental role in structure analysis of quasicrystals. The diffraction diagram of a quasicrystal admits as symmetry group a finite group G, and there is a G-cluster C (union of orbits of G) such that the quasicrystal can…
Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
The description of almost periodic or quasiperiodic structures has a long tradition in mathematical physics, in particular since the discovery of quasicrystals in the early 80's. Frequently, the modelling of such structures leads to…
Quasicrystals are one kind of space-filling structures. The traditional crystalline approximant method utilizes periodic structures to approximate quasicrystals. The errors of this approach come from two parts: the numerical discretization,…
Fracture involves interaction across large and small length scales. With the application of enough stress or strain to a brittle material, atomistic scale bonds will break, leading to fracture of the macroscopic specimen. From the…
We consider the dynamics of bodies with "active" microstructure described by vector-valued phase fields. For waves with time-varying amplitude, the associated evolution equation involves a matrix that can be non-normal, depending on the…
Many materials such as martensitic or ferromagnetic crystals are observed to be in metastable states exhibiting a fine-scale, structured spatial oscillation called microstructure; and hysteresis is observed as the temperature, boundary…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and…
Breakage is generally understood in mechanical terms, yet nano-structures can rupture not only under external loads but also via thermal activation. Here we treat in a general framework the statistical mechanics of thermally induced…
We give a strong evidence that noncrystalline materials such as quasicrystals or incommensurate solids are not exceptions but rather are generic in some regions of a phase space. We show this by constructing classical lattice-gas models…
In a recent Letter we proposed a means to realize a quasicrystal with eight-fold symmetry by trapping particles in an optical potential created by four lasers. The quasicrystals obtained in this way, which are closely related to the…
Quasicrystals have intrigued and stimulated research in a large number of disciplines. Mathematicians, physicists, chemists, metallurgists and materials scientists have found in them a fertile ground for new insights and discoveries. In the…
A quasi-static process is realized in a purely quantum-mechanical model which is described by oscillator (or particle) systems having relative-phase interactions. Time development of a mixture of two oscillator (or particle) systems which…
We propose a unified framework for dealing with matching rules of quasiperiodic patterns, relevant for both tiling models and real world quasicrystals. The approach is intended for extraction and validation of a minimal set of matching…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
Quasicrystals remain among the most intriguing materials in physics and chemistry. Their structure results in many unusual properties including anomalously low friction as well as poor electrical and thermal conductivity but it also…