Related papers: Solving the phase problem in i(AlPdMn)
How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a…
The atomic structure of the icosahedral Ti-Zr-Ni quasicrystal is determined by invoking similarities to periodic crystalline phases, diffraction data and the results from ab initio calculations. The structure is modeled by decorations of…
In this work, we present the formation and characterization of a quaternary (pseudo ternary) icosahedral quasicrystal in Al65Ga5Pd17Mn13 alloy. The X ray diffraction and transmission electron microscopy confirmed the formation of…
We have discovered a new compound of the composition ScPd2Al3 crystallizing in unknown structure type. Moreover, ScPd2Al3 reveals polymorphism. We have found an orthorhombic crystal structure at room temperature and a high temperature cubic…
6-d polyhedral models give a periodic description of aperiodic quasicrystals. There are powerful tools to describe their structural surface properties. Basis of the model for icosahedral quasicrystals are given. This description is further…
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…
Predicting quasicrystal structures is a multifaceted problem that can involve predicting a previously unknown phase, predicting the structure of an experimentally observed phase, or predicting the thermodynamic stability of a given…
We report the in situ formation of an ordered equilibrium decagonal Al-Pd-Mn quasicrystal overlayer on the 5-fold symmetric surface of an icosahedral Al-Pd-Mn monograin. The decagonal structure of the epilayer is evidenced by x-ray…
Determining crystal structures from powder X-ray diffraction (PXRD) has been a significant challenge in materials science, particularly when experimental data contain noise or the target structure has a high complexity. While recent AI…
Topological phases of matter are often understood and predicted with the help of crystal symmetries, although they don't rely on them to exist. In this chapter we review how topological phases have been recently shown to emerge in amorphous…
For decades now, low-energy models of QCD have shown indications that a crystalline quark phase could be stable at high chemical potentials. Beyond models, however, there are numerous difficulties in investigating such a hypothesis in full…
Surfaces in i-Al68Pd23Mn9 as observed with STM and LEED experiments show atomic terraces in a Fibonacci spacing. We analyze them in a bulk tiling model due to Elser which incorporates many experimental data. The model has dodecahedral…
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…
Crystallization of the amorphous phases into metastable crystals plays a fundamental role in the formation of new matter, from geological to biological processes in nature to synthesis and development of new materials in the laboratory.…
In this paper we propose a new pseudo-phase crystal structure, based on an orthorhombic distortion of the diamond structure, for the ground-state $\alpha$-phase of plutonium. Electronic-structure calculations in the generalized-gradient…
The icosahedral (i-) AlPdRe is the most resistive quasicrystalline alloy discovered so far. Resistivities ($\rho$) of $1\Omega cm$ at 4K and correlated resistance ratios ($RRR = \rho_{4K}/\rho_{300K}$) of more than 200 are observed in…
A novel form of amorphous matter characterized by marginal stability was recently discovered in the mean-field theory of structural glasses. Using this approach, we provide complete phase diagrams delimiting the location of the marginally…
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…
We have studied and resolved occupancy correlations in the existing average structure model of the complex metallic alloy xi'-Al-Pd-Mn [Boudard et al., Phil. Mag. A, 74, 939 (1996)], which has approximately 320 atoms in the unit cell and…
Optical reflectivity as a simple diagnostic method for testing structural quality of icosahedral quasicrystals 2 The optical reflectivity of Al-based and Ti-based quasicrystalline and approximant samples were investigated versus the quality…