Related papers: Total-energy-based prediction of a quasicrystal st…
We present evidence for a novel finite-temperature phase transition in the phason elasticity of quasicrystals. A tiling model for energetically stabilized decagonal quasicrystals has been studied in an extensive series of Monte Carlo…
We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo…
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…
Kirigami, the art of introducing cuts in thin sheets to enable articulation and deployment, has become an inspiration for a novel class of mechanical metamaterials with unusual properties. Here we complement the use of periodic tiling…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
Using molecular dynamics simulations, we study computational self-assembly of one-component three-dimensional dodecagonal (12-fold) quasicrystals in systems with two-length-scale potentials. Existing criteria for three-dimensional…
Three-dimensional icosahedral random tilings with rhombohedral cells are studied in the semi-entropic model. We introduce a global energy measure defined by the variance of the quasilattice points in the orthogonal space. The internal…
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…
The detailed atomic structure of quasicrystals has been an open question for decades. Here, we present a quasilattice-conserved optimization method (quasiOPT), with particular quasiperiodic boundary conditions. As the atomic coordinates…
One of the frontiers of nanotechnology is advancing beyond the periodic self-assembly of materials. Icosahedral quasicrystals, aperiodic in all directions, represent one of the most challenging targets that have yet to be experimentally…
Extraordinary new materials named quasicrystals and characterized by noncrystallographic rotational symmetry and quasiperiodic translational properties have attracted scrutiny. Study of quasicrystals may shed light on the most basic notions…
Understanding the electronic properties of quasicrystals, in particular the dependence of these properties on dimension, is among the interesting open problems in the field of quasicrystals. We investigate an off-diagonal tight-binding…
This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase…
A tile Hamiltonian (TH) replaces the actual atomic interactions in a quasicrystal with effective interactions between and within tiles. We study Al-Co-Ni and Al-Co-Cu decagonal quasicrystals described as decorated Hexagon-Boat-Star (HBS)…
The homogeneous electron gas is a cornerstone of quantum condensed matter physics, providing the foundation for developing density functional theory and understanding electronic phases in semiconductors. However, theoretical understanding…
We consider a model decagonal quasicrystal of composition Al$_{80.1}$Co$_{19.9}$ -- closely related to actual structures, and using realistic pair potentials -- on a quasilattice of candidate sites. Its ground state, according to…
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…
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.…
We review our Al adsorption experiments on the tenfold-symmetry surface of the decagonal Al-Co-Ni quasicrystal and present computational simulations of adsorption on a structural model based on a fundamental Al-Co cluster with 20 \AA…