Related papers: Solving the phase problem in i(AlPdMn)
The phase structure of QCD remains an open fundamental problem of standard model physics. In particular at finite density, our knowledge is limited. Yet, numerous model studies point towards a rich and complex phase diagram at large…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the way. We tackle this challenge in the difficult case of the…
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…
The algebraic approach to the phase problem for the case of X-ray scattering from an ideal crystal is extended to the case of the neutron scattering, overcoming the difficulty related to the non-positivity of the scattering density. In this…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
For the first time, the crystal structure of the Kob-Andersen mixture has been probed by genetic algorithms calculations. The stable structures of the system with different molar fractions of the components have been identified and their…
Roughness of i-AlPdMn cleaved surfaces are presently analysed. From the atomic scale to 2-3 nm, they are shown to exhibit scaling properties hiding the cluster (0.45 nm) aperiodic structure. These properties are quantitatively similar to…
In this paper we present a general setting for aperiodic Jordan algebras arising from icosahedral quasicrystals that are obtainable as model sets of a cut-and-project scheme with a convex acceptance window. In these hypothesis, we show the…
The intermetallic $\tau_{11}$ Al$_4$Fe$_{1.7}$Si phase is of interest for high-temperature structural application due to its combination of low density and high strength. We determine the crystal structure of the $\tau_{11}$ phase through a…
The electronic structures of hexagonal beta-Al9Mn3Si and phi-Al10Mn3 are investigated through self-consistent calculations carried out using the LMTO method. This ab-initio approach is combined with an analysis of a simplified hamiltonian…
One may predict a quasicrystal structure starting from electrons and quantum mechanics, as approximated by interatomic pair potentials calibrated with ab-initio total-energy calculations, combined with the experimentally known composition…
We applied synchrotron single-crystal X-ray diffraction in a diamond anvil cell at 48-51 GPa and first-principles theoretical calculations to study the crystal structure of solid atomic iodine at high pressure. We report the synthesis of…
We use molecular dynamics with an embedded atom potential to study the behavior of palladium nanoclusters near the melting point in the microcanonical ensemble. We see transitions from both fcc and decahedral ground state structures to…
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…
A new kind of aperiodic tiling is introduced. It is shown to underlie a structure obtained as a superposition of waves with incommensurate periods. Its connections to other other tilings and quasicrystals are discussed.
We develop an innovative technique for studying inhomogeneous phases with a spontaneous broken symmetry. The method relies on the knowledge of the exact form of the free energy in the homogeneous phase and on a specific gradient expansion…
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous…
The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear.…
Phase selection in deeply undercooled liquids and devitrified glasses during heating involves complex interplay between the barriers to nucleation and the ability for these nuclei to grow. During the devitrification of glassy alloys,…