Self-assembly of monatomic complex crystals and quasicrystals with a double-well interaction potential

For the study of crystal formation and dynamics, we introduce a simple two-dimensional monatomic model system with a parametrized interaction potential. We find in molecular dynamics simulations that a surprising variety of crystals, a decagonal, and a dodecagonal quasicrystal are self-assembled. In the case of the quasicrystals, the particles reorder by phason flips at elevated temperatures. During annealing, the entropically stabilized decagonal quasicrystal undergoes a reversible phase transition at 65% of the melting temperature into an approximant, which is monitored by the rotation of the de Bruijn surface in hyperspace.     

Temperature dependence of crack propagation in a two-dimensional model quasicrystal

The propagation of cracks in two-dimensional decagonal model quasicrystals is studied under mode I loading by means of molecular dynamics simulations. In particular, we investigate the dependence on temperature, applied load and underlying structure. The samples are endowed with an atomically sharp crack and strained by linear scaling of the displacement field. Three different regimes of propagation and discernible with increasing temperature. For low temperatures the crack velocity increases monotonically with increasing applied load. We observe that the crack follows the path of dislocations nucleated at its tip. For temperatures above 0.3?T _m, where T _m is the melting temperature, the crack does not remain atomically sharp but becomes blunt spontaneously. In the temperature range between 0.7?T _m and 0.8?T _m the quasicrystal fails by nucleation, growth and coalescence of microvoids. This gradual dislocation-free crack extension is caused by plastic deformation which is mediated by localized rearrangements comparable with the so-called shear transformation zones. These are also observed in amorphous solids. Thus, at low temperatures the crack propagates along crystallographic planes just as in periodic crystals, whereas at high temperatures a glass-like behaviour is dominant.     

Decagonal quasicrystals

Following the discovery of two dimensional quasicrystals in rapidly solidified Al-Mn alloys by us and L. Bendersky in 1985, a number of fascinating studies has been conducted to unravel the atomic configuration of quasicrystals with decagonal symmetry. A comprehensive mapping of the reciprocal space of decagonal quasicrystals is now available. The interpretation of the diffraction patterns brings out the comparative advantages of various indexing schemes. In addition, the nature of the variable periodicity can be addressed as a form of polytypism. The relation between decagonal quasicrystals and their crystalline homologues will be explored with emphasis on Al₆₀Mn₁₁Ni₄ and ‘Al₃Mn’. It will also be shown that decagonal quasicrystals are closely related to icosahedral quasicrystals, icosahedral twins and vacancy ordered phases.     

Atomic dynamics of a <Emphasis Type="Italic">d</Emphasis>-AlNiFe decagonal quasicrystal

The atomic dynamics of an Al_71.3Ni₂₄Fe_4.7 decagonal quasicrystal has been investigated using the isotopic contrast method for inelastic neutron scattering. The partial vibrational spectra of the Ni, Fe, and Al atoms and the spectrum of the thermal vibrations of the alloy have been reconstructed directly from the experimental data without any model assumptions. The cutoff energies and the positions of the main features of the spectra have been determined. It has been revealed that the average binding energy of the nickel atoms in the quasicrystal under investigation is lower than that of the iron atoms and the vibrational spectrum of the aluminum atoms is noticeably harder than the spectrum of the pure metal. The results obtained for the d-AlNiFe decagonal quasicrystal have been compared with the previously published data for an i-AlCuFe icosahedral quasicrystal.     

Low-energy lattice excitations in the decagonal Al-Ni-Fe and icosahedral Al-Cu-Fe quasicrystals and the (Al,Si)-Cu-Fe cubic phase

The specific heat of decagonal Al_71.3Ni_24.0Fe_4.7 and icosahedral Al₆₂Cu_25.5Fe_12.5 quasicrystals and the Al_55.0Si_7.0Cu_25.5Fe_12.5 cubic phase approximating the structure of the icosahedral alloy has been studied in the temperature range 4.2–40.0 K. All the three compounds exhibit low coefficients of the electronic heat capacity and pronounced deviations of the low-temperature lattice heat capacity from a cubic temperature law in the range 5–10 K. The results obtained by the thermodynamic method and inelastic neutron scattering have been compared and analyzed. It has been established that, at energies ɛ < 14 meV, the spectral density of thermal vibrations in the icosahedral quasicrystal is substantially higher than those in the cubic approximant and in decagonal quasicrystal.     

Structure and composition of cleaved and heat-treated tenfold surfaces of decagonal Al-Ni-Co quasicrystals

We investigated cleavage surfaces perpendicular to the tenfold direction of as-grown decagonal Al-Ni-Co quasicrystals by scanning tunneling microscopy, Auger electron spectroscopy, and scanning electron microscopy. The cleavage surface is determined by a cluster-subcluster structure. The image contrast of the smallest features, 1-2 nm in diameter, is related to the columnar atom arrangements extending perpendicular to the cleavage plane, which are predicted by current models of the decagonal quasicrystal structure. No voltage dependence of the STM images is observed. The presence of surface states and an enhanced density of states are discussed. Heat-treatments of the cleaved Al-Ni-Co quasicrystal surfaces show nearly no changes in chemical composition and structure up to about 750 °C. This is correlated with a much lower concentration of vacancies in as-grown decagonal Al-Ni-Co quasicrystals as compared to that in as-grown icosahedral Al-Pd-Mn quasicrystals.     

Analytical solutions for some defect problems in 1D hexagonal and 2D octagonal quasicrystals

We study some typical defect problems in one-dimensional (1D) hexagonal and two-dimensional (2D) octagonal quasicrystals. The first part of this investigation addresses in detail a uniformly moving screw dislocation in a 1D hexagonal piezoelectric quasicrystal with point group 6mm. A general solution is derived in terms of two functions φ ₁, φ ₂, which satisfy wave equations, and another harmonic function φ ₃. Elementary expressions for the phonon and phason displacements, strains, stresses, electric potential, electric fields and electric displacements induced by the moving screw dislocation are then arrived at by employing the obtained general solution. The derived solution is verified by comparison with existing solutions. Also obtained in this part of the investigation is the total energy of the moving screw dislocation. The second part of this investigation is devoted to the study of the interaction of a straight dislocation with a semi-infinite crack in an octagonal quasicrystal. Here the crack penetrates through the solid along the period direction and the dislocation line is parallel to the period direction. We first derive a general solution in terms of four analytic functions for plane strain problem in octagonal quasicrystals by means of differential operator theory and the complex variable method. All the phonon and phason displacements and stresses can be expressed in terms of the four analytic functions. Then we derive the exact solution for a straight dislocation near a semi-infinite crack in an octagonal quasicrystal, and also present the phonon and phason stress intensity factors induced by the straight dislocation and remote loads.      

A Dugdale–Barenblatt model for a strip with a semi-infinite crack embedded in decagonal quasicrystals

The present study is to determine the solution of a strip with a semi-infinite crack embedded in decagonal quasicrystals, which transforms a physically and mathematically daunting problem. Then cohesive forces are incorporated into a plastic strip in the elastic body for nonlinear deformation. By superposing the two linear elastic fields, one is evaluated with internal loadings and the other with cohesive forces, the problem is treated in Dugdale-Barenblatt manner. A simple but yet rigorous version of the complex analysis theory is employed here, which involves conformal mapping technique. The analytical approach leads to the establishment of a few equations, which allows the exact calculation of the size of cohesive force zone and the most important physical quantity in crack theory: stress intensity factor. The analytical results of the present study may be used as the basis of fracture theory of decagonal quasicrystals.     

Elastic fields around a nanosized elliptic hole in decagonal quasicrystals

Based on the variational principle, a continuum theory of surface elasticity and new boundary conditions for qua- sicrystals is proposed. The effect of the residual surface stress on a decagonal quasicrystal that is weakened by a nanoscale elliptical hole is considered. The explicit expressions for the hoop stress along the edge of the hole are obtained using the Stroh formalism. The results show that the residual surface stress and the shape of the hole have a significant effect on the elastic state around the hole.     

Decagonal quasicrystal in the Al–Pd–Mn system

Abstract

A stable decagonal quasicrystal in Al₇₀Pd_30?xMn_x alloys (x = 10–20) was examined by electron diffraction and high-resolution electron microscopy. The decagonal quasicrystalline grains are formed with definite crystallographic relationships to adjacent icosahedral and Al₃Mn crystalline grains. The structure of the decagonal phase, which is formed as the main phase at near Al₇₀Pd₁₀Mn₂₀ composition, is a mixture of decagonal quasicrystalline regions with some linear phason strain and microcrystalline regions. The structures of both regions may be interpreted in terms of quasiperiodic and periodic tilings, constructed with two types of bond lengths, S (about 2 nm) and L (= τ · S, where τ is the Golden ratio), of the same atom cluster with decagonal symmetry.     

High-temperature surface oxidation of the decagonal AlCoNi quasicrystal

The interaction of oxygen with the 10-fold-symmetry surface of the decagonal Al_72.9Co_16.7Ni_10.4 quasicrystal at high temperatures was investigated by low-energy-electron diffraction and Auger electron spectroscopy. The results are consistent with a well-ordered aluminum-oxide layer possessing a hexagonal antiphase domain structure with a limited lateral size of about 35 Å. We claim that the separation distances of the domain boundaries, separating domains of equal orientation, are primarily a consequence of the preferential cluster nucleation on decagonal Al-Co-Ni. The domains are azimuthally oriented along one direction of the two sets of five twofold-symmetry axes lying on the decagonal surface in accordance with the local symmetry of the quasicrystal surface, while the size of the domains can be explained in terms of self-size-selecting arguments.     

Spin Glass Behavior in a Decagonal Quasicrystal Al-Mn-Fe-Ge System

The magnetic behavior of a decagonal quasicrystal Al₄₀Mn₂₅Fe₁₅Ge₂₀ system has been investigated by Mössbauer spectroscopy, magnetization and AC susceptibility measurements. Magnetization measured at low fields as a function of temperature shows a cusp-like peak around 41K. AC susceptibility also shows a sharp cusp, and the cusp shifts to a higher temperature as the frequency increases. These results strongly suggested that Al₄₀Mn₂₅Fe₁₅Ge₂₀ is a spin glass system with T _g =41K. From the temperature dependence of the Mössbauer spectrum, we observed the appearance of a hyperfine field below around 50K. The temperature is a little higher than the cusp temperature, which is rather usual in spin glass systems.     

Phase diagram of a random tiling quasicrystal

We study the phase diagram of a two-dimensional random tiling model for quasicrystals. At proper concentrations the model has 8-fold rotational symmetry. Landau theory correctly gives most of the qualitative features of the phase diagram, which is in turn studied in detail numerically using a transfer matrix approach. We find that the system can enter the quasicrystal phase from many other crystalline and incommensurate phases through first-order or continuous transitions. Exact solutions are given in all phases except for the quasicrystal phase, and for the phase boundaries between them. We calculate numerically the phason elastic constants and entropy density, and confirm that the entropy density reaches its maximum at the point where phason strains are zero and the system possesses 8-fold rotational symmetry. In addition to the obvious application to quasicrystals, this study generalizes certain surface roughening models to two-dimensional surfaces in four dimensions.     

Decagonal quasicrystal plate with elliptic holes subjected to out-of-plane bending moments

In the present paper, we consider only the ideal elastic behavior, neglecting the dissipation associated with the atomic rearrangements. Under these conditions, the decagonal quasicrystal plate bending problems have been discussed. The Stroh-like formalism for the bending theory of decagonal quasicrystal plate is developed. The analytical solutions for problems of decagonal quasicrystal plate with elliptic hole subjected to out-of-plane bending moments are obtained directly by using the forms. The resultant bending moments around the hole boundaries are also given explicitly. When the phonon–phason coupling is absent, the results reduce to the corresponding solutions for the isotropic elastic plates.     

Transition temperature to crystal phase of Al86Mn14 quasicrystal ultrafine particles determined by direct observation and characterization of surface oxide layer

Al–Mn quasicrystal ultrafine particles can be produced by the advanced gas evaporation method (AGEM), which is a method of preparing ultrafine alloy particles by coalescence growth among the particles near the evaporation sources. We investigated the phase transition temperature from a quasicrystal to a stable crystal, by examining successive electron diffraction patterns of an ultrafine particle in an in situ experiment using a transmission electron microscope. In spite of the report that the Al₈₆Mn₁₄ quasicrystal transforms into the crystal phase at around 400–670 °C on thin film specimens, the quasicrystal ultrafine particle transformed at 800 °C, i.e., the quasicrystal ultrafine particle is more stable. Since the cross-sectional view of the surface oxide layer of the quasicrystal ultrafine particles can be easily observed, the surface oxides of η-Al₂O₃ and MnO were characterized as a result of the oxidation of residual atoms on the surface of the produced alloy particles including the quasicrystals. The conditions required for Al–Mn quasicrystal ultrafine particle formation by the AGEM can be estimated under the cooling rate of 10⁵ K/s.     

Interaction between infinitely many dislocations and a semi-infinite crack in one-dimensional hexagonal quasicrystal

By means of analytic function theory, the problems of interaction between infinitely many parallel dislocations and a semi-infinite crack in one-dimensional hexagonal quasicrystal are studied. The analytic solutions of stress fields of the interaction between infinitely many parallel dislocations and a semi-infinite crack in one-dimensional hexagonal quasicrystal are obtained. They indicate that the stress concentration occurs at the dislocation source and the tip of the crack, and the value of the stress increases with the number of the dislocations increasing. These results are the development of interaction among the finitely many defects of quasicrystals, which possesses an important reference value for studying the interaction problems of infinitely many defects in fracture mechanics of quasicrystal.     

Composition rule for Al–transition metal binary quasicrystals

Compositions of Al–transition metal (TM) binary quasicrystals are revisited using the cluster-plus-glue-atom model. These compositions all conform to a unified cluster formula [icosahedron](glue)₁, where the icosahedron is taken from a crystalline approximant. In a given binary system, icosahedral and decagonal quasicrystals are expressed by the same icosahedron but glued, respectively, by one Al and one TM, and their e/a ratios fall close to 1.86 and 1.71–1.79, respectively. Their relative stabilities are discussed by referring to compositions satisfying the fully filled TM-3d states according to Häussler's resonance model.     

Decagonal quasicrystals – What has been achieved?

Where are we now, 25 years after the discovery of the first stable decagonal quasicrystal (DQC)? In this critical review, the status of research into these axial quasicrystals, which are quasiperiodic in two dimensions and periodic along the third, is discussed, and some of the open questions are addressed. We conclude that the structures of DQC are essentially known now, a few of them even as a function of temperature. Some hypotheses concerning DQC formation, growth and stability have still to be confirmed.     

Intermediate stages of a transformation between a quasicrystal and an approximant including nanodomain structures in the Al-Ni-Co system

Transition states between decagonal quasicrystal and periodic approximants are studied in the Al-Ni-Co system at a measured composition of Al_71.3Ni_11.3Co _17.4 by high-resolution transmission electron microscopy and electron diffraction. The nanodomain structures appearing after annealing at 1270 K show periodic fluctuations coherently embedded in domains with the coarse order of a one-dimensional quasicrystal. Further annealing at lower temperatures changes the features of nanodomain structures and results in an increase in more periodic structures. These can be strongly disordered and full of defects but tiling analysis and electron diffraction patterns show that they correspond to locked phason strain values of two closely related periodic approximants. We conclude that the periodic approximants do not result from a continuous increase in phason strain but from the growth of seeds with a locked phason strain.