Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density functional theory (DFT)-derived energies and forces. Favored interatomic separations align with the geometry of icosahedral motifs that overlap to create face-centered icosahedral order on a hierarchy of length scales. Molecular dynamics simulations, supplemented with Monte Carlo steps to swap chemical species, efficiently sample the configuration space of our models, which reach up to 9846 atoms. Exchanging temperatures of independent trajectories (replica exchange) allows us to achieve thermal equilibrium at low temperatures. By optimizing structure and composition we create structures whose DFT energies reach to within $\sim$2 meV/atom of the energies of competing crystal phases. Free energies obtained by adding contributions due to harmonic and anharmonic vibrations, chemical substitution disorder, phasons, and electronic excitations, show that the quasicrystal becomes stable against competing phases at temperatures above 600K. The average structure can be described succinctly as a cut through atomic surfaces in six-dimensional space that reveal specific patterns of preferred chemical occupancy. Atomic surface regions of mixed chemical occupation demonstrate the proliferation of phason fluctuations, which can be observed in real space through the formation, dissolution and reformation of large scale icosahedral motifs -- a picture that is hidden from diffraction refinements due to averaging over the disorder and consequent loss of information concerning occupancy correlations.
The elastic theory of quasicrystals considers, in addition to the normal displacement field, three phason degrees of freedom. We present an approximative solution for the elastic Green's function of icosahedral quasicrystals, assuming that the coupling between the phonons and phasons is small.
Quasicrystals can carry, in addition to the classical phonon displacement field, a phason displacement field, which requires a generalized theory of elasticity. In this paper, the third-order strain invariants (including phason strain) of icosahedral quasicrystals are determined. They are connected with 20 independent third-order elastic constants. By means of non-linear elasticity, phason strains with icosahedral irreducible Gamma^4-symmetry can be obtained by phonon stress, which is impossible in linear elasticity.
Aluminium alloy AA7075 (Al-Zn-Mg-Cu) specimens were prepared using selective laser melting, also known as powder bed fusion additive manufacturing. In the as-manufactured state, which represents a locally rapidly solidified condition, the prevalence of a previously unreported icosahedral quasicrystal with 5-fold symmetry was observed. The icosahedral quasicrystal, which has been termed nu-phase, was comprised of Zn, Cu and Mg.
Structural studies on the icosahedral quasicrystals in Zn-Mg-Sc, Cu-Ga-Mg-Sc, and Zn-Mg-Ti alloys as well as their corresponding 1/1 cubic approximants, have revealed that these quasicrystals belong to a new structural group similar to Cd-based quasicrystals. This group is characterized by a triple-shell icosahedral cluster different from both Mackay- and Bergman-types. The presence of the atomic cluster has been deduced from the structure model of the approximant crystal, Zn17Sc3, in which the clusters are embedded in a periodic network of so-called "glue atoms". Density measurement suggested…
The nearly dispersionless, so-called "optical" vibrational modes observed by inelastic neutron scattering from icosahedral Al-Pd-Mn and Zn-Mg-Y quasicrystals are found to correspond well to modes of a continuum elastic sphere that has the same diameter as the corresponding icosahedral basic units of the quasicrystal. When the sphere is considered as free, most of the experimentally found modes can be accounted for, in both systems. Taking into account the mechanical connection between the clusters and the remainder of the quasicrystal allows a complete assignment of all optical modes in the ca…
Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) investigations of sintered Al-Cu-Fe icosahedral quasicrystal (IQC) have been carried out to understand the origin of some ductility previously noticed within tracks produced by standard tribological scratch tests. Transformation of the icosahedral phase to a modulated structure is shown and a transformation of the IQC to a bcc phase has been found beneath the tracks. Twins and dislocations have also been observed.
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 periodic structures of up to 123 atoms/unit cell, based on a decorated-tiling model. The approximant structures containing the 45-atom Bergman cluster were nearly degenerate, and stable against the competing binary phases. It is speculated that i-TiZrNi may be a ground state quasicrystal, as it is experimentally the low-temperature phase for its composition.
We report the discovery of a new binary icosahedral phase in a Sc-Zn alloy obtained through solution-growth, producing millimeter-sized, facetted, single grain, quasicrystals that exhibit different growth morphologies, pentagonal dodecahedra and rhombic triacontahedra, under only marginally different growth conditions. These two morphologies manifest different degrees of quasicrystalline order, or phason strain. The discovery of i-Sc$_12$Zn$_88$ suggests that a reexamination of binary phase diagrams at compositions close to crystalline approximant structures may reveal other, new binary quasic…
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 the canonical cell tiling geometry. The initial decoration model is based on the structure of the Frank-Kasper phase W-TiZrNi, the 1/1 approximant structure of the quasicrystal. The decoration model is optimized using a new method of structural analysis combining a least-squares refinement of diffraction data with results from ab initio calculations. The resul…
In quasicrystals, there are not only conventional, but also phason displacement fields and associated Burgers vectors. We have calculated approximate solutions for the elastic fields induced by two-, three- and fivefold straight screw- and edge-dislocations in infinite icosahedral quasicrystals by means of a generalized perturbation method. Starting from the solution for elastic isotropy in phonon and phason spaces, corrections of higher order reflect the two-, three- and fivefold symmetry of the elastic fields surrounding screw dislocations. The fields of special edge dislocations display cha…
In a narrow composition range centered at Zn74.5Au10.5Yb15.0, Tsai-type icosahedral quasicrystal is formed in alloys quenched from 880 C. This quasicrystal belongs to the primitive type with the 6-dimensional lattice parameter a6D=7.378 A. The quasicrystal was not formed in the slowly cooled specimen, and was considered a metastable phase. The stable phase is a 2/1 approximant of the lattice parameter a2/1=23.271 A. This approximant forms exclusively in Zn76.0Au9.0Yb15.0 alloy annealed at 530 C. In addition, Zn70.5Au15.5Tb14.0 alloy annealed at 505 C forms a Tsai-type 1/1 approximant (a1/1=14.…
From relaxation simulations of decoration-based quasicrystal structure models using microscopically based interatomic pair potentials, we have calculated the (usually neglected) phonon-phason coupling constant. Its sign is opposite for the two alloys studied, i-AlMn and i-(Al,Cu)Li; a dimensionless measure of its magnitude relative to the phonon and phason elastic constants is of order 1/10, suggesting its effects are small but detectable. We also give a criterion for when phonon-phason effects are noticeable in diffuse tails of Bragg peaks.
"Seek and ye shall find, the unsought shall go undetected." This adage, attributed to Aristophanes' can be considered one of the defining mantras of new materials research; if you don't look, you certainly will not discover. As a result of our recent discovery of the binary quasicrystalline phase i-Sc12Zn88 we proposed that there may well be other binary quasicrystalline phases lurking nearby known crystalline approximants, perhaps as peritectally forming compounds with very limited liquidus surfaces, offering greatly reduced ranges of composition/temperature for primary solidification. Here w…
Starting from the Zn17Sc3 cubic approximant, new quasicrystal alloys were searched by replacement of Zn with transition elements, T. In the cases of T=Mn, Fe, Co and Ni, new icosahedral quasicrystals are formed in as-cast alloys as major phases at the alloy compositions of Zn75T10Sc15. All these quasicrystals belong to a primitive type, and have 6-dimensional lattice parameters, a6D, ranging from 7.044 to 7.107 A. They have the valence electron concentrations, e/a, ranging from 2.01 to 2.14, and almost the same ratios between the edge-length of the Penrose tile, aR, and the averaged atomic dia…
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 of their structural morphology using optical reflectometry, X-ray diffraction and transmission electron microscopy. The different structural morphologies were obtained using three different preparation processes : sintering, pulsed laser deposition and reactive cathodic magnetron sputtering. The work demonstrates that the canonical behaviour of icosahedral …
Microstructure modifications induced by sliding a WC-Co indenter in scratch tests on the surface of a single phase AlCuFe icosahedral quasicrystal (IQC) was studied by scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The scratch track was shown tocomprise many smaller tracks. Dislocations were discovered to emerge from the edges of the smaller scratch tracks. Along a small track where shear stress is concentrated, a phase transition from IQC to a body-centered cubic (b.c.c.) phase with lattice parameter a=0.29 nm was pointed out. A modulated quasicrystal state as …
We propose a new theoretical approach to analyze the experimental data for thermal conductivity of single-grain $i$-AlPdMn quasicrystals. The interpretation is based on the picture where cluster interfaces are the main source of phonon scattering at low temperatures. The scattering due to strain fields of cluster interface is considered in terms of finite dislocation wall or, equivalently, wedge disclination dipole. Our numerical calculations show that experimentally observed thermal conductivity in a wide temperature range can be well fitted by a combination of wedge discliantion dipole scatt…
A P-type icosahedral quasicrystal is formed in Au-Al-Yb alloy of which 6-dimensional lattice parameter a6D = 7.448 Å. The composition of the quasicrystal was analyzed to be Au51Al34Yb15. This quasicrystal is formed in as-cast alloys, and is regarded as metastable because of decomposition into other crystalline phases by annealing at 700 \degree C. Among Tsai-type quasicrystals, this quasicrystal is situated just between Zn-Sc group with smaller a6D and larger Cd-Yb group. Intermediate valence of Yb recently observed in this quasicrystal may be due to this unique situation, namely smaller major…
Neutron powder diffraction experiment has been performed on the quasicrystal approximant Au$_{72}$Al$_{14}$Tb$_{14}$, a body-center-cubic crystal of icosahedral spin clusters. The long-range antiferromagnetic order was confirmed at the transition temperature $T_{\rm N} = 10.4$ K. The magnetic structure consists of noncoplanar whirling spins on the icosahedral clusters, arranging antiferroic-manner. A simple icosahedral spin-cluster model with uniaxial anisotropy accounts well the whirling spin order as well as the in-field metamagnetic transition, indicating that the icosahedral symmetry is es…
A structure analysis of Zn-Mg-Ho icosahedral quasicrystal was carried out by the powder X-ray diffraction method using synchrotron radiation (Lambda=0.73490 A) at SPring-8. The intensity distribution was analyzed by the Rietveld method modified for an icosahedral quasicrystal, in which simplified models were assumed: ellipsoid and spherical windows were assumed at five crystallographic sites in a F-type hypercubic unit cell. The analysis revealed the presence of an almost perfect Penrose tiling with edge length 5.20 A. The vertices are occupied alternatively by Zn and Mg, and almost all of the…
This work provides unambiguous evidence for the occurrence of icosahedral quasicrystal (iQC) enhanced nucleation during selective laser melting of gas atomized commercially-pure Ni powders. This solidification mechanism, which has only been recently reported in a few alloys and has to date never been observed in pure metals, consists on the solidification of grains of the primary phase on the facets of iQCs formed due to the presence of icosahedral short range order in the liquid. The occurrence of iQC enhanced nucleation has been inferred from the observation in the SLM processed pure Ni samp…
We report the observation of an anomalous {27}Al-NMR response of a single grain Al_{72.4}Pd_{20.5}Mn_{7.1} icosahedral quasicrystal at low temperatures. In an external magnetic field of 6 T and upon decreasing temperature, we observe a sharp 100 % increase of the resonance linewidth at 2.5 K. No further changes of the linewidth are observed down to 0.05 K. The linewidth enhancement is accompanied by a small but distinct increase of the spin-lattice relaxation rate T_{1}^{-1} and by a maximum of the spin-spin relaxation time T_{2}(T). All these anomalies are absent in external fields of 2.5 T a…
The notion of magnetic symmetry is reexamined in light of the recent observation of long range magnetic order in icosahedral quasicrystals [Charrier et al., Phys. Rev. Lett. 78, 4637 (1997)]. The relation between the symmetry of a magnetically-ordered (periodic or quasiperiodic) crystal, given in terms of a ``spin space group,'' and its neutron diffraction diagram is established. In doing so, an outline of a symmetry classification scheme for magnetically ordered quasiperiodic crystals is provided. Predictions are given for the expected diffraction patterns of magnetically ordered icosahedral …
Ebert et al. [Phys. Rev. Lett. 77, 3827 (1996)] have fractured icosahedral Al-Mn-Pd single crystals in ultrahigh vacuum and have investigated the cleavage planes in-situ by scanning tunneling microscopy (STM). Globular patterns in the STM-images were interpreted as clusters of atoms. These are significant structural units of quasicrystals. The experiments of Ebert et al. imply that they are also stable physical entities, a property controversially discussed currently. For a clarification we performed the first large scale fracture simulations on three-dimensional complex binary systems. We stu…
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 the free energies of several periodic crystals and rational approximant models of quasicrystals over a range of pseudopotential parameters, thermodynamically stable quasicrystals are predicted for parameters approaching the limits of mechanical stability of the crystalline structures. The results support and significantly extend conclusions of previous groun…
We present a new complementary strategy to quasicrystalline structure determination: The local atomic structure of simple icosahedral (si) Ho11Mg15Zn74 [a(6D)=5.144(3)A] in a sphere of up to r=17A was refined using the atomic pair distribution function (PDF) from in-house X-ray powder diffraction data (MoKa1, Qmax=13.5A-1; R=20.4%). The basic building block is a 105-atom Bergman-Cluster {Ho8Mg12Zn85}. Its center is occupied by a Zn atom - in contrast to a void in face centred icosahedral (fci) Ho9Mg26Zn65. The center is then surrounded by another 12 Zn atoms, forming an icosahedron (1st shell)…
Selective laser melting (SLM) is rapidly evolving to become a mainstream technology. However, the fundamental mechanisms of solidification and microstructure development inherent to the non-equilibrium conditions of this additive manufacturing method, which differ largely from those typical of conventional processing techniques, remain widely unknown. In this work, an in-depth characterization of the microstructure of Al7075 SLM processed samples, built from powder mixtures containing ZrH2 microparticles, demonstrates the occurrence of icosahedral quasicrystal-enhanced nucleation during laser …
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 metallic pair potentials derived from pseudopotential theory. Comparing the free energies of several periodic crystals and rational approximant models of quasicrystals over a range of pseudopotential parameters, thermodynamically stable quasicrystals are predicted for parameters approaching the limits of mechanical stability of the crystal structures. Quasi…
A local and medium range atomic structure model for the face centred icosahedral (fci) Mg25Y11Zn64 alloy has been established in a sphere of r = 27 A. The model was refined by least squares techniques using the atomic pair distribution (PDF) function obtained from synchrotron powder diffraction. Three hierarchies of the atomic arrangement can be found: (i) five types of local coordination polyhedra for the single atoms, four of which are of Frank-Kasper type. In turn, they (ii) form a three-shell (Bergman) cluster containing 104 atoms, which is condensed sharing its outer shell with its neighb…
We present ac susceptibility measurements with the frequency spanning three orders of magnitude on single grain, icosahedral R - Mg - Zn (R = rare earth) quasicrystals. The freezing temperature in Gd-based, Heisenberg spin glasses in this family increases by ~ 2% with a frequency increase from 10 Hz to 10 kHz, whereas the freezing temperature in the non-Heisenberg members of the family is significantly more responsive to the frequency change (by 16 - 22 %), suggesting that an additional magnetic anisotropy distribution in the non-Heisenberg spin glasses causes changes in the low frequency magn…
A systematic investigation has been performed to elucidate effects of Rare-Earth (RE) type and local atomic configuration on magnetic properties of icosahedral quasicrystal (iQC) and their cubic approximants (2/1 and 1/1 ACs) in the ternary Cd-Mg-RE (RE = Gd, Tb, Dy, Ho, Er, and Tm) systems. At low temperatures, iQC and 2/1 ACs exhibit spin-glass-like freezing for RE = Gd, Tb, Dy, and Ho, while Er and Tm systems do not show freezing behaviour down to the base temperature ~ 2 K. The 1/1 ACs exhibit either spin-glass-like freezing or antiferromagnetic (AFM) ordering depending on their constituen…
In this paper we describe a group theoretical approach to the study of structural transitions of icosahedral quasicrystals and point arrays. We apply the concept of Schur rotations, originally proposed by Kramer, to the case of aperiodic structures with icosahedral symmetry; these rotations induce a rotation of the physical and orthogonal spaces invariant under the icosahedral group, and hence, via the cut-and-project method, a continuous transformation of the corresponding model sets. We prove that this approach allows for a characterisation of such transitions in a purely group theoretical f…
We present a detailed characterization of the recently discovered i-$R$-Cd ($R$ = Y, Gd-Tm) binary quasicrystals by means of x-ray diffraction, temperature-dependent dc and ac magnetization, temperature-dependent resistance and temperature-dependent specific heat measurements. Structurally, the broadening of x-ray diffraction peaks found for i-$R$-Cd is dominated by frozen-in phason strain, which is essentially independent of $R$. i-Y-Cd is weakly diamagnetic and manifests a temperature-independent susceptibility. i-Gd-Cd can be characterized as a spin-glass below 4.6 K via dc magnetization cu…
Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys like quasicrystals, however, realistic effective potentials are practically inexistent. We report here on our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force matching method, in which the potential parameters are adapted so as to optimally reproduce the forces and energies in a set of suitably chosen reference configurations…
It is shown that tiling in icosahedral quasicrystals can also be properly described by cyclic twinning at the unit cell level. The twinning operation is applied on the primitive prolate golden rhombohedra, which can be considered a result of a distorted face-centered cubic parent structure. The shape of the rhombohedra is determined by an exact space filling, resembling the forbidden five-fold rotational symmetry. Stacking of clusters, formed around multiply twinned rhombic hexecontahedra, keeps the rhombohedra of adjacent clusters in discrete relationships. Thus periodicities, interrelated as…
Icosahedral quasicrystals (IQCs) with extremely high degrees of translational order have been produced in the laboratory and found in naturally occurring minerals, yet questions remain about how IQCs form. In particular, the fundamental question of how locally determined additions to a growing cluster can lead to the intricate long-range correlations in IQCs remains open. In answer to this question, we have developed an algorithm that is capable of producing a perfectly ordered IQC, yet relies exclusively on local rules for sequential, face-to-face addition of tiles to a cluster. When the algo…
Ground-State Phase Diagram of the Effective Model with Antiferromagnetic Nearest-Neighbor and Ferromagnetic Next-Nearest-Neighbor Interactions in 1/1 Periodic Approximants to Icosahedral Quasicrystals
The influence of geometry on the local and global packing of particles is important to many fundamental and applied research themes such as the structure and stability of liquids, crystals and glasses. Here, we show by experiments and simulations that a binary mixture of hard-sphere-like particles crystallizing into the MgZn2 Laves phase in bulk, spontaneously forms 3D icosahedral quasicrystals in slowly drying droplets. Moreover, the local symmetry of 70-80% of the particles changes to that of the MgCu2 Laves phase. Both of these findings are significant for photonic applications. If the stoi…
Both ``phason'' elastic constants have been measured from Monte Carlo simulations of a random-tiling icosahedral quasicrystal model with a Hamiltonian. The low-temperature limit approximates the ``canonical-cell'' tiling used to describe several real quasicrystals. The elastic constant K2 changes sign from positive to negative with decreasing temperature; in the ``canonical-cell'' limit, K2/K1 appears to approach -0.7, about the critical value for a phason-mode modulation instability. We compare to the experiments on i-AlPdMn and i-AlCuFe.
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 photoelectron diffraction, low-energy electron diffraction and electron backscatter diffraction. This overlayer is also characterized by a reduced density of states near the Fermi edge as expected for quasicrystals. This is the first time that a millimeter-size surface of the stable decagonal Al-Pd-Mn is obtained, studied and compared to its icosahedral counterpart.
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 icosahedral B2 type and O crystalline (orthorhombic structure) phases in as cast alloy. The icosahedral phase gets formed after annealing at 800 C for 60 hours. The formation of icosahedral phase in AlGaPdMn quaternary alloy by present technique has been studied for the first time. The Energy dispersive X-ray analysis investigations suggest the presence of Ga (5 at) i…
Quasicrystal (QC) possesses a unique lattice structure with rotational symmetry forbidden in conventional crystals. The electric property is far from complete understanding and it has been a long-standing issue whether the magnetic long-range order is realized in the QC. The main difficulty was lack of microscopic theory to analyze the effect of the crystalline electric field (CEF) at the rare-earth atom in QCs. Here we show the full microscopic analysis of the CEF in Tb-based QCs. We find that magnetic anisotropy arising from the CEF plays a key role in realizing unique magnetic textures on t…
According to theoretical predictions the quasicrystalline (QC) electronic density of states (DOS) must have a rich and fine spiky structure which actually has resulted elusive. The problem with its absence may be related to poor structural characteristics of the studied specimens, and/or to the non-existence of this spike characteristic. Recent calculations have shown that the fine structure indeed exists, but only for two dimensional approximants phases. The aim of the present study is to show our recent experimental studies with point contacts tunnel junction spectroscopy performed in sample…
We model the quasicrystal-related structure CaCd$_6$, a bcc packing of icosahedral clusters containing tetrahedra which undergo orientational orderings at T<100 K. We use general schemes to evaluate an effective Hamltonian for inter-tetrahedron orientations, based on all-atom relaxations, either in terms of discrete cluster orientations, or of continuous rotation angles. The effective Hamiltonian is used in Monte Carlo simulations to find the (complex) ground state ordering pattern as a function of pressure. A preliminary investigation of thermal transitions found (in part of the pressure rang…
A new approach to solve quasicrystalline atomic structures in 3-dimensional (3D) real space is presented: The atomic pair distribution function (PDF) of face centred icosahedral Ho9Mg26Zn65 [a(6D) = 2x5.18(3)A was obtained from in-house X-ray diffraction data (MoKa1). Starting with rational approximant models, derived from 1/1- and 2/1-Al-Mg-Zn, its local and medium range structure was refined (r < 27A; R = 12.9%) using the PDF data. 85% of all atoms show Frank-Kasper (FK) type coordinations. Basic structural unit is the 3-shell, 104-atom Bergman cluster (d = 15A comprising a void at its cente…
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 diagrams of the ternary and its binary alloy subsystems (Al-Mn, Al-Pd, and Mn-Pd), as well as additional reported or hypothetical structures. Icosahedral and decagonal quasicrystalline approximants are among the structures that we predict to be stable, or nearly so. Our results suggest the need for careful experimental reexamination of phase stability in each of…
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 and triangle tiles of a 10-fold-symmetric planar tiling. To discover the lowest-energy structures, we combine the methods of density functional theory (DFT) total energy calculations, empirical oscillating pair potentials (fitted to DFT), fitting effective Hamiltonians for tilings, and discovering optimum tiling structures using a nonlocal tile-reshuffling …
Almost three quarters of a century ago, Charles Frank proposed that the deep supercooling observed in metallic liquids is due to icosahedral short-range order (ISRO), which is incompatible with the long-range order of crystal phases. Some evidence in support of this hypothesis has been published previously. However, those studies were based on a small population of maximum supercooling measurements before the onset of crystallization. Here, the results of a systematic statistical study of several hundred maximum supercooling measurements on Ti39.5Zr39.5Ni21 and Zr80Pt20 liquids are presented. …
Spin correlations and fluctuations in the 3d-transition-metal-based icosahedral quasicrystal Zn-Fe-Sc have been investigated by neutron scattering using polycrystalline samples. Magnetic diffuse scattering has been observed in the elastic experiment at low temperatures, indicating development of static short-range-spin correlations. In addition, the inelastic scattering experiment detects a $Q$-independent quasielastic signal ascribed to single-site relaxational spin fluctuations. Above the macroscopic freezing temperature $T_{\rm f} \simeq 7$ K, the spin relaxation rate shows Arrhenius-type b…
We interpret experimentally known B-Mg-Ru crystals as quasicrystal approximants. These approximant structures imply a deterministic decoration of tiles by atoms that can be extended quasiperiodically. Experimentally observed structural disorder corresponds to phason (tile flip) fluctuations. First-principles total energy calculations reveal that many distinct tilings lie close to stability at low temperatures. Transfer matrix calculations based on these energies suggest a phase transition from a crystalline state at low temperatures to a high temperature state characterized by tile fluctuation…
