Atomic model of anti-phase boundaries in a face-centred icosahedral Zn-Mg-Dy quasicrystal
Wang Jian Bo; Wang Ren Hui
2003-01-01
An atomic model in the physical space for an anti-phase boundary (APB) in the ordered face-centred icosahedral Zn-Mg-Dy quasicrystal phase is presented, based on a six-dimensional model suggested by Ishimasa and Shimizu (2000 Mater. Sci. Eng. A 294-296 232, Ishimasa 2001 private communication). The physical space atomic positions of the defected structure were used for the calculation of the corresponding exit-plane wavefunction and high-resolution transmission electron microscopy images. The analysis of the defect by inverse Fourier transformation reveals that when superstructure reflection spots are used for back-transformation, then at the APB, bright lattice fringes are found to turn into dark ones, and vice versa. When fundamental reflections are used, the APB is not visible. This phenomenon is the same as the corresponding experimental study recently published by Heggen et al(2001a Phys. Rev. B 64 014202). Based on this atomic model it is found that the APB perpendicular to a fivefold axis A5 (APB-A5) i...
Three-Dimensional Icosahedral Phase Field Quasicrystal
Subramanian, P.; Archer, A. J.; Knobloch, E.; Rucklidge, A. M.
2016-08-01
We investigate the formation and stability of icosahedral quasicrystalline structures using a dynamic phase field crystal model. Nonlinear interactions between density waves at two length scales stabilize three-dimensional quasicrystals. We determine the phase diagram and parameter values required for the quasicrystal to be the global minimum free energy state. We demonstrate that traits that promote the formation of two-dimensional quasicrystals are extant in three dimensions, and highlight the characteristics required for three-dimensional soft matter quasicrystal formation.
Institute of Scientific and Technical Information of China (English)
LI Lian-He; FAN Tian-You
2006-01-01
@@ The stress potential function theory for plane elasticity of icosahedral quasicrystals is developed. By introducing stress functions, huge numbers of basic equations involving elasticity of icosahedral quasicrystals are reduced to a single partial differential equation of the 12th order.
Institute of Scientific and Technical Information of China (English)
PENG YAN-ZE; FAN TIAN-YOU
2000-01-01
Perturbation method for solving elastic three-dimensional (3D) problems for 3D icosahedral quasicrystals is pro posed. Considering an infinite 3D icosahedral quasicrystal weakened by a circular crack, we obtain the uniformly valid asymptotic solutions up to O(R2) for the mode I loading, where R is the elastic constant of phonon-phason coupling.
Ideal structure of icosahedral Al-Cu-Li quasicrystals
Yamamoto, Akiji
1992-03-01
A structure model for the icosahedral Al-Cu-Li quasicrystal has been derived. This is described in six-dimensional space as a six-dimensional crystal, having four kinds of occupation domains with complicated polyhedral shape. A general structure-factor formula is derived for such polyhedral domains, and a simple description of the structure using the site symmetry is proposed. The model gives R factors of 0.076 and 0.085 for recent x-ray and neutron-single-crystal-diffraction data [Boissieu, Janot, Dubois, Audier, and Dubost, J. Phys. 3, 1 (1991)]. The structure consists of a large number of icosahedral clusters and linking atoms joining them. It leads to an ideal cubic R-Al-Cu-Li structure and a large number of other cubic crystals when appropriate phason strains are taken into account. Two structures, the ideal R-Al-Cu-Li structure and a fictitious structure with a period (1+ √5 )/2 times longer, are shown.
High-pressure x-ray diffraction of icosahedral Zr-Al-Ni-Cu-Ag quasicrystals
DEFF Research Database (Denmark)
Jiang, Jianzhong; Saksl, Karel; Rasmussen, Helge Kildahl
2001-01-01
The effect of pressure on the structural stability of icosahedral Zr-Al-Ni-Cu-Ag quasicrystals forming from a Zr65Al7.5Ni10Cu7.5Ag10 metallic glass with a supercooled liquid region of 44 K has been investigated by in situ high-pressure angle-dispersive x-ray powder diffraction at ambient...... temperature using synchrotron radiation. The icosahedral quasicrystal structure is retained up to the highest hydrostatic pressure used (approximately 28 GPa) and is reversible after decompression. The bulk modulus at zero pressure and its pressure derivative of the icosahedral Zr-Al-Ni-Cu-Ag quasicrystal...... are 99.10+/-1.26 GPa and 4.25+/-0.16, respectively. The compression behavior of different Bragg peaks is isotropic and the full width at half maximum of each peak remains almost unchanged during compression, indicating no anisotropic elasticity and no defects in the icosahedral Zr...
Phonon- and phason-type spherical inclusions in icosahedral quasicrystals
Wang Jian Bo; Wang Ren Hui; Gastaldi, J
2003-01-01
Analytical expressions are derived as a first-order approximation for the elastic displacement fields, including both phonon- and phason-type components, induced by spherical inclusions in icosahedral quasicrystals (IQCs). The phonon-type component obtained is the same as that for a spherical inclusion in conventional elastically isotropic crystals, while the expression for the phason-type displacement, which decreases with increasing distance r to the sphere centre as r sup - sup 1 , is derived for the first time. Three concrete cases are discussed. The phonon part of the analytical expressions has been used to simulate the black-white double-lobe contrasts in the x-ray topograph (XRT) images of the strain field around the pores in the AlPdMn IQCs. The analytical expression for the phason-type displacement is used to simulate the XRT images of the strain field around spherical inclusions having isomorphic structures. The striking resemblance between experimental and simulated images suggests that such inclus...
Dynamical x-ray diffraction from an icosahedral Al-Pd-Mn quasicrystal
Energy Technology Data Exchange (ETDEWEB)
Kycia, S.
1996-04-23
Primary extinction effects in diffraction from single grains of Al-Pd- Mn, and presumably many other FCI alloys, may be significant and should be corrected for prior to use of diffraction data in structural determinations. Probes based on dynamical diffraction effects, such as x-ray standing wave fluorescence, multiple beam interference, and x-ray transmission topographs, may now be used to study the bulk and surface structure of some quasicrystals. The observation of dynamical diffraction from icosahedral Al-Pd-Mn is a striking confirmation of the fact that quasicrystals can present a degree of structural perfection comparable to that found in the best periodic intermetallic crystals.
Complex variable method for plane elasticity of icosahedral quasicrystals and elliptic notch problem
Institute of Scientific and Technical Information of China (English)
2008-01-01
The complex variable method for the plane elasticity theory of icosahedral quasicrystals is developed. Based on the general solution obtained previously, complex representations of stress and displacement components of phonon and phason fields in the quasicrystals are given. With the help of conformal transformation, an analytic solution for the elliptic notch problem of the material is presented. The solution of the Griffith crack problem can be observed as a special case of the results. The stress intensity factor and energy release rate of the crack are also obtained.
Energy Technology Data Exchange (ETDEWEB)
Nakayama, Kei, E-mail: k.n@aoni.waseda.jp; Watanabe, Junya [Department of Electronic and Physical system, Waseda University, 3-4-1, Okubo, Shinjuku-ku, Tokyo, 169-8555 (Japan); Koyama, Yasumasa, E-mail: ykoyama@waseda.jp [Department of Electronic and Physical system, Waseda University, 3-4-1, Okubo, Shinjuku-ku, Tokyo, 169-8555 (Japan); Kagami Memorial Laboratory for Materials Science and Technology, Waseda University, 2-8-26, Nishiwaseda, Shinjuku-ku, Tokyo, 169-0051 (Japan)
2016-08-26
To understand the crystallographic relation between the Bergman-type icosahedral quasicrystal and its approximant-T structure, we have investigated the crystallographic features of prepared Zn-Mg-Al alloy samples, mainly by transmission electron microscopy. It was found that there existed three kinds of regions: that is, C14-Laves, approximant-T, and icosahedral-quasicrystal regions, in Zn-Mg-Al alloy samples with the composition of Zn-36at.%Mg-9at.%Al. Among these regions, in particular, we tried to determine an orientation relationship between neighboring icosahedral-quasicrystal and approximant-T regions. Based on the determined relationship, for instance, four threefold rotatory-inversion axes in the T structure were found to be parallel to four of ten threefold rotatory-inversion axes in the icosahedral quasicrystal. It was thus understood that the atomic arrangements of the Bergman-type icosahedral quasicrystal and its approximant-T structure are likely to resemble each other.
Scanning tunneling microscopy of cleaved AlPdMn icosahedral quasicrystals
Urban, K.
1997-03-01
Quasicrystal surfaces produced by in-situ cleavage in ultra-high vacuum have been investigated by scanning tunneling microscopy. Twofold and fivefold surfaces of icosahedral AlPdMn single-quasicrystals have been studied. The surfaces were found to be rough. Their structure is determined by cluster aggregates of various sizes formed on the basis of an elementary cluster whose contrast behavior and diameter of about 1 nm point to the Mackay-type cluster [1]. The surface of these elementary clusters exhibits a smooth density of electronic states. These observations agree with the predictions of recent models on the quasicrystal structure and electronic properties in which the Mackay-type clusters play a dominant role [2]. In particular, these clusters are believed to act as deep potential wells leading to electron states primarily bound to these. Crack propagation during cleavage occurs along zones of lower strength between the clusters indicating that these act as rigid entities. This corroborates the assumption made in modern treatments of quasicrystal plasticity that the Mackay-type clusters control the mechanical properties [3,4]. [1] Ph. Ebert, M. Feuerbacher, N. Tamura, M. Wollgarten, and K. Urban, Phys. Rev. Lett. 77, 3827 (1996). [2] C. Janot, Phys. Rev. B 53, 181 (1996). [3] M. Feuerbacher, B. Baufeld, R. Rosenfeld, M. Bartsch, G. Hanke, M. Beyss, M. Wollgarten, and K. Urban, Philos. Mag. Lett. 71, 91 (1995). [4] F. Krul, R. Mikulla, P. Gumbsch, and H.-R. Trebin (to be published).
Elastic analysis of a mode Ⅱ crack in an icosahedral quasicrystal
Institute of Scientific and Technical Information of China (English)
Zhu Ai-Yu; Fan Tian-You
2007-01-01
Based on the displacement potential functions, the elastic analysis of a mode Ⅱ crack in an icosahedral quasicrystal is performed by using the Fourier transform and dual integral equation theory. By the solution, the analytic expressions for the displacement field and stress field are obtained. The asymptotic behaviours of the phonon and phason stress fields around the crack tip indicate that the stresses near the crack tip exhibit a square root singularity. The most important physical quantities of fracture theory, crack stress intensity factor and energy release rate, are evaluated in an explicit version.
Dynamic stabilities of icosahedral-like clusters and their ability to form quasicrystals
Energy Technology Data Exchange (ETDEWEB)
Liang, Xiaogang; Hamid, Ilyar; Duan, Haiming, E-mail: dhm@xju.edu.cn [College of Physics Science and Technology. Xinjiang University, Urumqi 830046 (China)
2016-06-15
The dynamic stabilities of the icosahedral-like clusters containing up to 2200 atoms are investigated for 15 metal elements. The clusters originate from five different initial structures (icosahedron, truncated decahedron, octahedron, closed-shell fragment of an HCP structure, and non-closed-shell fragment of an HCP structure). The obtained order of the dynamic stabilities of the icosahedral-like clusters can be assigned to three groups, from stronger to weaker, according to the size ranges involved: (Zr, Al, Ti) > (Cu, Fe, Co, Ni, Mg, Ag) > (Pb, Au, Pd, Pt, Rh, Ir), which correspond to the predicted formation ability of the quasicrystals. The differences of the sequences can be explained by analyzing the parameters of the Gupta-type many-body inter-atomic potentials.
Brien, Valérie; Dauscher, Anne; Machizaud, Francis
2006-08-01
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 behavior of icosahedral state in specular reflectivity is extremely sensitive to different and very fine aspects of the microstructure: sizes of grains smaller than 50nm, slight local diffuse disorder, and shifts away from the icosahedral crystallographic structure (approximants). The work explains why the optical properties of the same kind of quasicrystals found in literature sometimes reveal a different behavior from one author to another. The study then confirms the work of some authors and definitely shows that the canonical behavior of icosahedral state in specular reflectivity over the 30000-50000cm-1 domain is characterized by a decreasing function made of steps. It also shows that this behavior can be interpreted thanks to the cluster hierarchy of the model of Janot [Phys. Rev. B 53, 181 (1996)].
Atomic structure and phason modes of the Sc-Zn icosahedral quasicrystal.
Yamada, Tsunetomo; Takakura, Hiroyuki; Euchner, Holger; Pay Gómez, Cesar; Bosak, Alexei; Fertey, Pierre; de Boissieu, Marc
2016-07-01
The detailed atomic structure of the binary icosahedral (i) ScZn7.33 quasicrystal has been investigated by means of high-resolution synchrotron single-crystal X-ray diffraction and absolute scale measurements of diffuse scattering. The average atomic structure has been solved using the measured Bragg intensity data based on a six-dimensional model that is isostructural to the i-YbCd5.7 one. The structure is described with a quasiperiodic packing of large Tsai-type rhombic triacontahedron clusters and double Friauf polyhedra (DFP), both resulting from a close-packing of a large (Sc) and a small (Zn) atom. The difference in chemical composition between i-ScZn7.33 and i-YbCd5.7 was found to lie in the icosahedron shell and the DFP where in i-ScZn7.33 chemical disorder occurs on the large atom sites, which induces a significant distortion to the structure units. The intensity in reciprocal space displays a substantial amount of diffuse scattering with anisotropic distribution, located around the strong Bragg peaks, that can be fully interpreted as resulting from phason fluctuations, with a ratio of the phason elastic constants K 2/K 1 = -0.53, i.e. close to a threefold instability limit. This induces a relatively large perpendicular (or phason) Debye-Waller factor, which explains the vanishing of 'high-Q perp' reflections.
Pauling, L
1989-11-01
The twofold-axis electron-diffraction photographs of icosahedral quasicrystals are of three kinds, reflecting three different structures of the cubic crystals that by icosahedral twinning form the quasicrystals. The first kind, represented by Al(13)Cu(4)Fe(3), contains two very large icosahedral complexes, each of about 4680 atoms, in the body-centered arrangement, with six smaller icosahedral complexes (104 atoms each) in the principal interstices. The second kind, represented by Al(5)Mn, contains four of the very large complexes in the face-centered arrangement (cubic close packing), with four of the smaller clusters in the interstices. The third kind, represented by Al(6)CuLi(3), contains eight icosahedral complexes, each of about 1350 atoms, in the beta-W arrangement. The supporting evidence for these cubic structures is discussed as well as other evidence showing that the simple quasicrystal theory, which states that quasicrystals do not involve any translational identity operations, has to be modified.
Energy Technology Data Exchange (ETDEWEB)
Lowe, M.; McGrath, R.; Sharma, H. R. [Surface Science Research Centre and The Department of Physics, The University of Liverpool, Liverpool L69 3BX (United Kingdom); Yadav, T. P. [Hydrogen Energy Centre, Department of Physics, Banaras Hindu University, Varanasi 221005 (India); Fournée, V.; Ledieu, J. [Institut Jean Lamour (UMR7198 CNRS-Université de Lorraine), Parc de Saurupt, 54011 Nancy Cedex (France)
2015-03-07
The use of quasicrystals as precursors to catalysts for the steam reforming of methanol is potentially one of the most important applications of these new materials. To develop application as a technology requires a detailed understanding of the microscopic behavior of the catalyst. Here, we report the effect of leaching treatments on the surface microstructure, chemical composition, and valence band of the icosahedral (i-) Al-Cu-Fe quasicrystal in an attempt to prepare a model catalyst. The high symmetry fivefold surface of a single grain i-Al-Cu-Fe quasicrystal was leached with NaOH solution for varying times, and the resulting surface was characterized by x-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), scanning electron microscopy (SEM), and atomic force microscopy (AFM). The leaching treatments preferentially remove Al producing a capping layer consisting of Fe and Cu oxides. The subsurface layer contains elemental Fe and Cu in addition to the oxides. The quasicrystalline bulk structure beneath remains unchanged. The subsurface gradually becomes Fe{sub 3}O{sub 4} rich with increasing leaching time. The surface after leaching exhibits micron sized dodecahedral cavities due to preferential leaching along the fivefold axis. Nanoparticles of the transition metals and their oxides are precipitated on the surface after leaching. The size of the nanoparticles is estimated by high resolution transmission microscopy to be 5-20 nm, which is in agreement with the AFM results. Selected area electron diffraction (SAED) confirms the crystalline nature of the nanoparticles. SAED further reveals the formation of an interface between the high atomic density lattice planes of nanoparticles and the quasicrystal. These results provide an important insight into the preparation of model catalysts of nanoparticles for steam reforming of methanol.
Energy Technology Data Exchange (ETDEWEB)
Huang, Huogen; Chen, Liang [China Academy of Engineering Physics, P.O. Box 919-71, Mianyang 621900, Sichuan Province (China)
2015-08-17
Ti-Zr-Ni quasicrystals have been demonstrated to store a large number of hydrogen atoms, which implies strong potential application in hydrogen energy field for them. However, the desorption of hydrogen atoms in the quasicrystals is quite difficult, with the indication of high desorption temperature and slow desorption rate. The shortage limits their use in the field to a large extent. But this kind of quasicrystals might be used in nuclear fusion energy field, because tritium as a coral fuel for nuclear fusion needs tight storage. However, equilibrium pressure at room temperature of Ti-Zr-Ni quasicrystals, important for their application in fusion energy field, has not been clear yet. In this work, we designed a gas-solid reaction system with the pressure resolution of 10{sup −8}Pa and carried out hydrogen desorption investigation at different temperatures on Ti{sub 36}Zr{sub 40}Ni{sub 20}Pd{sub 4} icosahedral quasicrystal. Based on three Pressure-Composition-Temperature desorption curves, we speculate according to Van’t Hoff theory about hydrogen storage that its equilibrium pressure at room temperature could be at the magnitude of 10{sup −6}Pa, displaying good stability of hydrogen in the quasicrystal and also implying application prospects in fusion energy field for quasicrystals of this type.
Antiferromagnetic correlations in icosahedral R-Mg-Zn quasicrystals (R rare earth)
Energy Technology Data Exchange (ETDEWEB)
Charrier, B.; Schmitt, D. [Centre National de la Recherche Scientifique (CNRS), 38 - Grenoble (France); Ouladdiaf, B. [Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France)
1997-04-01
Powder neutron-diffraction experiments performed on R-Mg-Zn quasicrystals have shown for the first time the existence of magnetic ordering of the rare earth in these systems at low temperature (T{sub c} {<=} 6.5 K depending on the rare earth). Both narrow and broad magnetic diffraction peaks have been observed showing the presence of two different scales of magnetic correlations. (author). 3 refs.
Energy Technology Data Exchange (ETDEWEB)
Steurer, W. [ETH Zurich, Lab. of Crystallography, Zurich (Switzerland)
1996-11-01
Quasicrystals are new materials with strictly defined quasiperiodic atomic long-range order. One of their most striking features is their scaling symmetry (self-similarity) in direct and reciprocal space. The quasiperiodic order gives rise to a new type of low-energy excitations, the so-called phason modes which are related to well-defined atomic jumps. The open problems connected with the research on quasicrystals and the role of neutron scattering in their solution is discussed. (author) 13 figs., 24 refs.
Euchner, H; Yamada, T; Rols, S; Ishimasa, T; Kaneko, Y; Ollivier, J; Schober, H; Mihalkovic, M; de Boissieu, M
2013-03-20
A comparison of periodic approximants and their quasicrystalline counterparts offers the opportunity to better understand the structure, physical properties and stabilizing mechanisms of these complex phases. We present a combined experimental and molecular dynamics study of the lattice dynamics of the icosahedral quasicrystals i-ZnMgSc and i-ZnAgSc and compare it to recently published results obtained for the cubic 1/1-approximant Zn(6)Sc. Both phases, quasicrystal and approximant, are built up from large atomic clusters which contain a tetrahedral shell at the cluster centre and are packed either quasiperiodically or on a bcc lattice. Using quasielastic neutron scattering and atomic scale simulations, we show that in the quasicrystal the tetrahedra display a dynamics similar to that observed in the 1/1-approximant: the tetrahedra behave as a 'single molecule' and reorient dynamically on a timescale of the order of a few ps. The tetrahedra reorientation is accompanied by a large distortion of the surrounding cluster shells which provide a unique dynamical flexibility to the quasicrystal. However, whereas in the 1/1-approximant the tetrahedron reorientation is observed down to T(c) = 160 K, where a phase transition takes place, in the quasicrystal the tetrahedron dynamics is gradually freezing from 550 to 300 K, similarly to a glassy system.
Energy Technology Data Exchange (ETDEWEB)
Maniraj, M [UGC-DAE Confortium for Scientific Research; Rai, Abhishek [UGC-DAE Confortium for Scientific Research; Barman, S R [UGC-DAE Confortium for Scientific Research; Krajci, M [Slovak Academy of Sciences; Schlagel, Deborah L [Ames Laboratory; Lograsso, Thomas A [Ames Laboratory; Horn, K [Fritz-Haber-Institut der Max-Planck-Gesellschaft
2014-09-01
We study the unoccupied region of the electronic structure of the fivefold symmetric surface of an icosahedral (i) Al-Pd-Mn quasicrystal. A feature that exhibits parabolic dispersion with an effective mass of (1.15±0.1)m_{e} and tracks the change in the work function is assigned to an image potential resonance because our density functional calculation shows an absence of band gap in the respective energy region. We show that Sn grows pseudomorphically on i-Al-Pd-Mn as predicted by density functional theory calculations, and the energy of the image potential resonance tracks the change in the work function with Sn coverage. The image potential resonance appears much weaker in the spectrum from the related crystalline Al-Pd-Mn surface, demonstrating that its strength is related to the compatibility of the quasiperiodic wave functions in i-Al-Pd-Mn with the free-electron-like image potential states. Our investigation of the energy region immediately above E_{F} provides unambiguous evidence for the presence of a pseudogap, in agreement with our density functional theory calculations.
Scanning Tunneling Microscopy Studies of Surface Structures of Icosahedral Al-Cu-Fe Quasicrystals
Energy Technology Data Exchange (ETDEWEB)
Tanhong Cai
2002-12-31
Three papers are included in this dissertation. The first paper: ''Structural aspects of the fivefold quasicrystalline Al-Cu-Fe surface from STM and dynamical LEED studies'', is in press with ''Surface Science''. The second paper: ''An STM study of the atomic structure of the icosahedral Al-Cu-Fe fivefold surface'' is submitted to ''Physical Review B, Rapid Communication''. The third paper: ''Pseudomorphic starfish: arrangement of extrinsic metal atoms on a quasicrystalline substrate'' is submitted to ''Nature''. Following the third paper are general conclusions and appendices that document the published paper ''Structural aspects of the three-fold surface of icosahedral Al-Pd-Mn'' (appearing in volume 461, issue 1-3 of ''Surface Science'' on page L521-L527, 2000), the design as well as the specifications of the aluminum evaporator used in the aluminum deposition study in this dissertation, an extended discussion of the aluminum deposition on the quasicrystalline surface, and the STM database.
Scanning Tunneling Microscopy Studies of Surface Structures of Icosahedral Al-Cu-Fe Quasicrystals
Energy Technology Data Exchange (ETDEWEB)
Cai, Tanhong [Iowa State Univ., Ames, IA (United States)
2001-01-01
Three papers are included in this dissertation. The first paper: ''Structural aspects of the fivefold quasicrystalline Al-Cu-Fe surface from STM and dynamical LEED studies'', is in press with ''Surface Science''. The second paper: ''An STM study of the atomic structure of the icosahedral Al-Cu-Fe fivefold surface'' is submitted to ''Physical Review B, Rapid Communication''. The third paper: ''Pseudomorphic starfish: arrangement of extrinsic metal atoms on a quasicrystalline substrate'' is submitted to ''Nature''. Following the third paper are general conclusions and appendices that document the published paper ''Structural aspects of the three-fold surface of icosahedral Al-Pd-Mn'' (appearing in volume 461, issue 1-3 of ''Surface Science'' on page L521-L527, 2000), the design as well as the specifications of the aluminum evaporator used in the aluminum deposition study in this dissertation, an extended discussion of the aluminum deposition on the quasicrystalline surface, and the STM database.
Lin, Qisheng; Corbett, John D
2010-11-15
The realm of Tsai-type (YCd(6)-type) quasicrystals (QCs) and their approximants (ACs) continues to expand to the east in the periodic table. The heavy tetrel Sn is now one of the major components in the new Ca(15.0(5))Au(60.0(4))Sn(25.0(2)) (atom %) icosahedral QC and in the corresponding 1/1 and 2/1 ACs. (The 2/1 AC with Yb is also established.) Single-crystal X-ray diffraction on a 1/1 AC gives the refined formula of Ca(3)Au(14.36(3))Sn(4.38(5)) in space group Im3, a = 15.131(1) Å, whereas a representative 2/1 AC gives Ca(13)Au(47.2(1))Sn(28.1(1)), Pa3 and a = 24.444(1) Å. Both ACs contain five-shell multiply endohedral triacontahedral clusters as the common building blocks, as in the parent structure of YCd(6). The 2/1 AC also contains four Ca(2)-dimer-centered prolate rhombohedra (PRs) in the unit cell. The long-range order between triacontahedra and PRs in the 2/1 AC is the same as those in Bergman-type 2/1 ACs. A TB-LMTO-ASA calculation on an ideal 1/1 AC model reveals a shallow pseudogap in the total densities-of-states data around the Fermi energy, as expected. The depth of the pseudogap is considerably enhanced through interactions between the Ca 3d states and s and p states of Au and Sn.
Energy Technology Data Exchange (ETDEWEB)
Unal, Baris [Iowa State Univ., Ames, IA (United States)
2008-01-01
The present work in this dissertation mainly focuses on the clean fivefold surfaces of i-Al-Pd-Mn quasicrystals as well as the nucleation and growth of Ag films on these surfaces. In addition, Ag film growth on NiAl(110) has been explored in the frame of this dissertation. First, we have investigated the equilibration of a fivefold surface of icosahedral Al-Pd-Mn quasicrystal at 900-915 K and 925-950 K, using Omicron variable temperature scanning tunneling microscope (STM). Annealing at low temperatures resulted in many voids on some terraces while the others were almost void-free. After annealing at 925-950K, void-rich terraces became much rarer. Our STM images suggest that through growth and coalescence of the voids, a different termination becomes exposed on host terraces. All of these observations in our study indicate that even after the quasicrystalline terrace-step structure appears, it evolves with time and temperature. More specifically, based on the STM observations, we conclude that during the annealing a wide range of energetically similar layers nucleate as surface terminations, however, with increasing temperature (and time) this distribution gets narrower via elimination of the metastable void-rich terraces. Next, we have examined the bulk structural models of icosahedral Al-Pd-Mn quasicrystal in terms of the densities, compositions and interplanar spacings for the fivefold planes that might represent physical surface terminations. In our analyses, we mainly have focused on four deterministic models which have no partial or mixed occupancy but we have made some comparisons with an undeterministic model. We have compared the models with each other and also with the available experimental data including STM, LEED-IV, XPD and LEIS. In all deterministic models, there are two different families of layers (a pair of planes), and the nondeterministic model contains similar group of planes. These two families differ in terms of the chemical decoration of
Magnetic and transport properties of i-R-Cd icosahedral quasicrystals (R=Y, Gd-Tm)
Energy Technology Data Exchange (ETDEWEB)
Kong, Tai [Ames Laboratory; Bud' ko, Sergey L. [Ames Laboratory; Jesche, Anton [Ames Laboratory; McArthur, John [Quantum Design Japan; Kreyssig, Andreas [Ames Laboratory; Goldman, Alan I. [Ames Laboratory; Canfield, Paul C. [Ames Laboratory
2014-07-01
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 cusp, a third order nonlinear magnetic susceptibility peak, a frequency-dependent freezing temperature, and a broad maximum in the specific heat. i-R-Cd (R=Ho-Tm) is similar to i-Gd-Cd in terms of features observed in thermodynamic measurements. i-Tb-Cd and i-Dy-Cd do not show a clear cusp in their zero-field-cooled dc magnetization data, but instead show a more rounded, broad local maximum. The resistivity for i-R-Cd is of order 300μΩ cm and weakly temperature dependent. The characteristic freezing temperatures for i-R-Cd (R=Gd-Tm) deviate from the de Gennes scaling, in a manner consistent with crystal electric field splitting induced local moment anisotropy.
An Icosahedral Quasicrystal and Its 1/0 Crystalline Approximant in the Ca–Au–Al System
Energy Technology Data Exchange (ETDEWEB)
Pham, Joyce; Kreyssig, Andreas; Goldman, Alan I.; Miller, Gordon J.
2016-10-17
A new icosahedral quasicrystalline phase, CaAu4.5–xAl1.5+x [0.11 ≤ x ≤ 0.40(6); CaAu4.4Al1.6, aQC = 5.383(4) Å, and Pm35], and its lowest-order 1/0 cubic crystalline approximant phase, CaAu3+xAl1–x [0 ≤ x ≤ 0.31(1); a = 9.0766(5)–9.1261(8) Å, Pa3(No. 205), and Pearson symbol cP40], have been discovered in the Ca-poor region of the Ca–Au–Al system. In the crystalline approximant, eight [Au3–xAl1+x] tetrahedra fill the unit cell, and each tetrahedron is surrounded by four Ca atoms, thus forming a three-dimensional network of {Ca4/4[Au3–xAl1+x]} tetrahedral stars. A computational study of Au and Al site preferences concurs with the experimental results, which indicate a preference for near-neighbor Au–Al interactions over Au–Au and Al–Al interactions. Analysis of the electronic density of states and the associated crystal orbital Hamilton population curves was used to rationalize the descriptions of CaAu4.5–xAl1.5+x [0.11 ≤ x ≤ 0.46(6)] and CaAu3+xAl1–x [0 ≤ x ≤ 0.31(1)] as polar intermetallic species, whereby Ca atoms engage in polar covalent bonding with the electronegative, electron-deficient [Au3–xAl1+x] tetrahedral clusters and the observed phase width of the crystalline approximant.
Growth morphology and evolution of quasicrystal in as-solidified Y-rich Mg-Zn-Y ternary alloys
Institute of Scientific and Technical Information of China (English)
无
2007-01-01
A petal-like icosahedral quasicrystal with five branches, which is considered to be the representative morphology of the icosahedral quasicrystal, has been observed in the Y-rich Mg-Zn-Y ternary alloys. Moreover, the polygon-like morphology, another pattern of the icosahedral quasicrystal, has also been found in the Y-rich Mg-Zn-Y ternary alloys. The latter morphology results from the evolution of the former one. The growth mechanism of the petal-like morphology of the icosahedral quasicrystal was also discussed. Alloying composition, i.e., Y element content, is a major factor inducing the morphology evolution of the icosahedral quasicrystal.
Directions in mathematical quasicrystals
Baake, Michael
2000-01-01
This volume includes twelve solicited articles which survey the current state of knowledge and some of the open questions on the mathematics of aperiodic order. A number of the articles deal with the sophisticated mathematical ideas that are being developed from physical motivations. Many prominent mathematical aspects of the subject are presented, including the geometry of aperiodic point sets and their diffractive properties, self-affine tilings, the role of C^*-algebras in tiling theory, and the interconnections between symmetry and aperiodic point sets. Also discussed are the question of pure point diffraction of general model sets, the arithmetic of shelling icosahedral quasicrystals, and the study of self-similar measures on model sets. From the physical perspective, articles reflect approaches to the mathematics of quasicrystal growth and the Wulff shape, recent results on the spectral nature of aperiodic Schrödinger operators with implications to transport theory, the characterization of spectra thro...
Okada, J. T.; Sakurai, Y.; Watanabe, Y.; Ishikawa, R.; Yokoyama, Y.; Hiraoka, N.; Itou, M.; Nanao, S.
2006-08-01
The electron momentum distributions in icosahedral Al64Cu23Fe13, icosahedral Al63Cu23Ru13 and decagonal Al65Cu15Co20 quasicrystals have been studied using the high-resolution Compton scattering technique. The electron-per-atom ratios (e/a) of the quasicrystals were determined quantitatively for the first time from the Compton profiles. The radii of the Fermi spheres were evaluated from the values of e/a on the basis of the free-electron model. Comparisons between the radius of the Fermi spheres and the size of the quasi-Brillouin zones show that the icosahedral quasicrystals meet the empirical matching condition, while the decagonal quasicrystal does not do this so well. This implies that the Hume-Rothery mechanism works for the formation of the pseudogap near the Fermi level in the icosahedral quasicrystals, although it operates only slightly in the decagonal quasicrystal.
Multiple scattering of light in three-dimensional photonic quasicrystals.
Ledermann, Alexandra; Wiersma, Diederik S; Wegener, Martin; von Freymann, Georg
2009-02-01
Recent experiments on three-dimensional icosahedral dielectric photonic quasicrystals have shown several unexpected features: transmitted femtosecond pulses developed a trailing "diffusive" exponential tail and the sum of (zeroth-order) transmittance and reflectance was well below unity. These experimental findings have previously been ascribed to sample imperfections. Here, we analyze these findings by using 3D periodic approximants of the ideal photonic quasicrystals. We show that the experimental observations can be explained in terms of multiple scattering of light within these structures, i.e., in terms of intrinsic rather than purely extrinsic quasicrystal properties.
Extended icosahedral structures
Jaric, Marko V
1989-01-01
Extended Icosahedral Structures discusses the concepts about crystal structures with extended icosahedral symmetry. This book is organized into six chapters that focus on actual modeling of extended icosahedral crystal structures. This text first presents a tiling approach to the modeling of icosahedral quasiperiodic crystals. It then describes the models for icosahedral alloys based on random connections between icosahedral units, with particular emphasis on diffraction properties. Other chapters examine the glassy structures with only icosahedral orientational order and the extent of tra
Institute of Scientific and Technical Information of China (English)
ZHOU Xiang; HU Cheng-zheng; GONG Ping; WANG Ai-jun
2005-01-01
The relations between Hall effect and symmetry are discussed for all 2- and 3 dimensional quasicrystals with crystallographically forbidden symmetries. The results show that the numbers of independent components of the Hall coefficient (RH) are one for 3-dimensional quasicrystals, two for those 2 dimensional quasicrystals whose symmetry group is non-Abelian, and three for those 2-dimensional quasicrystals whose symmetry group is Abelian, respectively. The quasicrystals with the same number of independent components have the same form of the components of RH.
Orthorhombic rational approximants for decagonal quasicrystals
Indian Academy of Sciences (India)
S Ranganathan; Anandh Subramaniam
2003-10-01
An important exercise in the study of rational approximants is to derive their metric, especially in relation to the corresponding quasicrystal or the underlying clusters. Kuo’s model has been the widely accepted model to calculate the metric of the decagonal approximants. Using an alternate model, the metric of the approximants and other complex structures with the icosahedral cluster are explained elsewhere. In this work a comparison is made between the two models bringing out their equivalence. Further, using the concept of average lattices, a modified model is proposed.
Entropy-driven formation of large icosahedral colloidal clusters by spherical confinement
de Nijs, Bart; Dussi, Simone; Smallenburg, Frank; Meeldijk, Johannes D.; Groenendijk, Dirk J.; Filion, Laura; Imhof, Arnout; van Blaaderen, Alfons; Dijkstra, Marjolein
2015-01-01
Icosahedral symmetry, which is not compatible with truly long-range order, can be found in many systems, such as liquids, glasses, atomic clusters, quasicrystals and virus-capsids. To obtain arrangements with a high degree of icosahedral order from tens of particles or more, interparticle attractive interactions are considered to be essential. Here, we report that entropy and spherical confinement suffice for the formation of icosahedral clusters consisting of up to 100,000 particles. Specifically, by using real-space measurements on nanometre- and micrometre-sized colloids, as well as computer simulations, we show that tens of thousands of hard spheres compressed under spherical confinement spontaneously crystallize into icosahedral clusters that are entropically favoured over the bulk face-centred cubic crystal structure. Our findings provide insights into the interplay between confinement and crystallization and into how these are connected to the formation of icosahedral structures.
Structural stability of binary CdCa quasicrystal under high pressure
DEFF Research Database (Denmark)
Jiang, Jianzhong; Gerward, Leif; Olsen, J. S.
2001-01-01
of the sample is intrinsically stable up to 47 GPa. The bulk modulus at zero pressure and its pressure derivative of the icosahedral CdCa quasicrystal is 68.1 +/-2.0 GPa and 4.3 +/-0.2, respectively. The compression behavior of different Bragg peaks is isotropic, indicating no pressure-induced anisotropic...
On the origin of the giant magnetic moment of the Al-Mn quasicrystals
Directory of Open Access Journals (Sweden)
Bocharov P.V.
2011-05-01
Full Text Available Ab initio calculations of magnetic moments for icosahedral clusters contained in crystal structures Al10Mn3, Al5Co2, Al17Mn4 (Al13Cr4Si4-type fulfilled in the framework of Density Functional Theory. The AlMn cluster having the trigonal D3h symmetry with the triangle of Mn ions in the interior has the moment being equal to three magnetic moments of a single manganese ion (4.4 μB, the moment of the tetrahedral Td cluster with the Mn tetrahedron in the interior is equal approximately to twelve magnetic moments of the single manganese ion (15.5 μB. The magnetic moment of icosahedral Al-Co clusters having the same configuration is equal to zero. The magnetic moments of the rod assembled from the icosahedral clusters with the sequence Td D3h - Td was found to be 20.5 μB. This value permits to explain the giant magnetic moment of icosahedral and decagonal Al-Mn quasicrystals and gives the indirect evidence to the hierarchical model of the quasicrystals structure proposed by the authors recently. An arrangement of magnetic moment carriers in the interior of the aluminum shell of icosahedral clusters permits to suggest the interaction between contacting manganese ions as the main origin of the giant magnetic moment of the Al-Mn quasicrystals.
Kelton, K. F.; Gangopadhyay, A. K.; Lee, G. W.; Hyers, R. W.; Rogers, J. R.; Robinson, M. B.; Rathz, T. J.; Krishnan, S.; Curreri, Peter A. (Technical Monitor)
2002-01-01
The local atomic structures of undercooled liquid metals are presumed to be icosahedral; this order is incompatible with translational periodicity, constituting a barrier to the nucleation of the crystal phase. The extended atomic structure of the icosahedral quasicrystal (i-phase) is similar to that presumed in the undercooled liquid. Therefore, a comparison of the maximum undercooling in alloys that form the i-phase with those that form crystal phases provides a probe of the liquid structure.
Quasicrystals: Making invisible materials
Boriskina, Svetlana V
2016-01-01
All-dielectric photonic quasicrystals may act as zero-refractive-index homogeneous materials despite their lack of translational symmetry and periodicity, stretching wavelengths to infinity and offering applications in light wavefront sculpting and optical cloaking.
Image Sampling with Quasicrystals
Grundland, Mark; Masakova, Zuzana; Dodgson, Neil A; 10.3842/SIGMA.2009.075
2009-01-01
We investigate the use of quasicrystals in image sampling. Quasicrystals produce space-filling, non-periodic point sets that are uniformly discrete and relatively dense, thereby ensuring the sample sites are evenly spread out throughout the sampled image. Their self-similar structure can be attractive for creating sampling patterns endowed with a decorative symmetry. We present a brief general overview of the algebraic theory of cut-and-project quasicrystals based on the geometry of the golden ratio. To assess the practical utility of quasicrystal sampling, we evaluate the visual effects of a variety of non-adaptive image sampling strategies on photorealistic image reconstruction and non-photorealistic image rendering used in multiresolution image representations. For computer visualization of point sets used in image sampling, we introduce a mosaic rendering technique.
Image Sampling with Quasicrystals
Directory of Open Access Journals (Sweden)
Mark Grundland
2009-07-01
Full Text Available We investigate the use of quasicrystals in image sampling. Quasicrystals produce space-filling, non-periodic point sets that are uniformly discrete and relatively dense, thereby ensuring the sample sites are evenly spread out throughout the sampled image. Their self-similar structure can be attractive for creating sampling patterns endowed with a decorative symmetry. We present a brief general overview of the algebraic theory of cut-and-project quasicrystals based on the geometry of the golden ratio. To assess the practical utility of quasicrystal sampling, we evaluate the visual effects of a variety of non-adaptive image sampling strategies on photorealistic image reconstruction and non-photorealistic image rendering used in multiresolution image representations. For computer visualization of point sets used in image sampling, we introduce a mosaic rendering technique.
First Observation of Heavy Fermion Behavior in Ce-Based Icosahedral Approximant
Imura, Keiichiro; Nobe, Kohei; Deguchi, Kazuhiko; Matsunami, Masaharu; Miyazaki, Hidetoshi; Yasui, Akira; Ikenaga, Eiji; Sato, Noriaki K.
2017-09-01
Since the discovery of unconventional quantum criticality in the Au-Al-Yb quasicrystal and pressure-induced quantum criticality in its approximant, quasicrystals and approximants with an icosahedral cluster of atoms have attracted much attention. Here we report magnetic, thermodynamic, transport, and hard x-ray photoemission spectroscopy experiments on the Ce-based approximant Ag-In-Ce. These results indicate the heavy fermion behavior of the 4f electrons and provide convincing evidence of a magnetic phase transition into a spin-glass-like short-range-ordered state at a low temperature. The Ag-In-Ce alloy is the first Ce-based heavy fermion approximant to a Tsai-type quasicrystal. Reflecting its unique crystal structure, the approximant shows an electrical resistivity distinct from that of traditional Kondo lattices.
Piezoelectricity in quasicrystals: A group-theoretical study
Indian Academy of Sciences (India)
K Rama Rao; P Hemagiri Rao; B S K Chaitanya
2007-03-01
Group-theoretical methods have been accepted as exact and reliable tools in studying the physical properties of crystals and quasicrystalline materials. By group representation theory, the maximum number of non-vanishing and independent second- order piezoelectric coefficients required by the seven pentagonal and two icosahedral point groups - that describe the quasicrystal symmetry groups in two and three dimensions - is determined. The schemes of non-vanishing and independent second-order piezoelectric tensor components needed by the nine point groups with five-fold rotations are identified and tabulated employing a compact notation. The results of this group-theoretical study are briefly discussed.
H-induced anelasticity as a probe: Application to nanoscale quasicrystals
Energy Technology Data Exchange (ETDEWEB)
Sinning, H.-R. [Institut fuer Werkstoffe, Technische Universitaet Braunschweig, Langer Kamp 8, D-38106 Braunschweig (Germany)]. E-mail: hr.sinning@tu-bs.de; Golovin, I.S. [Institut fuer Werkstoffe, Technische Universitaet Braunschweig, Langer Kamp 8, D-38106 Braunschweig (Germany)
2005-12-08
Anelastic relaxation peaks produced by hydrogen in icosahedral quasicrystals (at c{sub H} = 0.001 to 0.2 H/M) have been studied with the vibrating-reed technique in several rapidly quenched Ti/Zr-based alloys. Although a full quantitative theory of the expected Snoek-type mechanism is still missing, the properties of the relaxation peaks are considered as a probe of local atomic order on a more empirical level. Examples are presented which show the distinction between different icosahedral structure types (like Bergman or Mackay clusters), and the development of quasicrystalline order from amorphous and nano-quasicrystalline structures.
Bindi, Luca; Lin, Chaney; Ma, Chi; Steinhardt, Paul J.
2016-12-01
We report the first occurrence of an icosahedral quasicrystal with composition Al62.0(8)Cu31.2(8)Fe6.8(4), outside the measured equilibrium stability field at standard pressure of the previously reported Al-Cu-Fe quasicrystal (AlxCuyFez, with x between 61 and 64, y between 24 and 26, z between 12 and 13%). The new icosahedral mineral formed naturally and was discovered in the Khatyrka meteorite, a recently described CV3 carbonaceous chondrite that experienced shock metamorphism, local melting (with conditions exceeding 5 GPa and 1,200 °C in some locations), and rapid cooling, all of which likely resulted from impact-induced shock in space. This is the first example of a quasicrystal composition discovered in nature prior to being synthesized in the laboratory. The new composition was found in a grain that has a separate metal assemblage containing icosahedrite (Al63Cu24Fe13), currently the only other known naturally occurring mineral with icosahedral symmetry (though the latter composition had already been observed in the laboratory prior to its discovery in nature). The chemistry of both the icosahedral phases was characterized by electron microprobe, and the rotational symmetry was confirmed by means of electron backscatter diffraction.
The interest of x-ray imaging for the study of defects in real quasicrystals
Gastaldi, J.; Mancini, L.; Reinier, E.; Cloetens, P.; Ludwig, W.; Janot, C.; Baruchel, J.; Härtwig, J.; Schlenker, M.
1999-05-01
The understanding of defects in quasicrystals has improved through x-ray imaging at ESRF, one of the first operating third-generation synchrotron radiation sources. These sources, while enhancing the possibilities of x-ray topography, opened the way to new techniques like phase contrast radiography and tomography. The combination of these techniques makes it possible to visualize and characterize both structural defects and inhomogeneities in the bulk of real quasicrystals. Defects exhibiting a loop-shaped contrast, previously observed by x-ray topography in both AlCuFe and AlPdMn quasicrystals, were related to inhomogeneities (holes and precipitates) revealed by phase radiography and tomography. The evolution of the defects after annealing provides clues on their nature and formation. The experimental results are discussed with reference to the existing structural models for quasicrystals. Those concerning holes are in fair agreement with the predictions of a theoretical model introduced by Janot et al to describe the structure of icosahedral AlPdMn quasicrystals in terms of hierarchical self-similar packing of overlapping atomic clusters.
Crystallography of quasicrystals concepts, methods and structures
Walter, Steurer
2009-01-01
From tilings to quasicrystal structures and from surfaces to the n-dimensional approach, this book gives a full, self-contained in-depth description of the crystallography of quasicrystals. It aims not only at conveying the concepts and a precise picture of the structures of quasicrystals, butit also enables the interested reader to enter the field of quasicrystal structure analysis. Going beyond metallic quasicrystals, it also describes the new, dynamically growing field of photonic quasicrystals. The readership will be graduate students and researchers in crystallography, solid-state physics, materials science, solid- state chemistry and applied mathematics.
Quasicrystals and Quantum Computing
Berezin, Alexander A.
1997-03-01
In Quantum (Q) Computing qubits form Q-superpositions for macroscopic times. One scheme for ultra-fast (Q) computing can be based on quasicrystals. Ultrafast processing in Q-coherent structures (and the very existence of durable Q-superpositions) may be 'consequence' of presence of entire manifold of integer arithmetic (A0, aleph-naught of Georg Cantor) at any 4-point of space-time, furthermore, at any point of any multidimensional phase space of (any) N-particle Q-system. The latter, apart from quasicrystals, can include dispersed and/or diluted systems (Berezin, 1994). In such systems such alleged centrepieces of Q-Computing as ability for fast factorization of long integers can be processed by sheer virtue of the fact that entire infinite pattern of prime numbers is instantaneously available as 'free lunch' at any instant/point. Infinitely rich pattern of A0 (including pattern of primes and almost primes) acts as 'independent' physical effect which directly generates Q-dynamics (and physical world) 'out of nothing'. Thus Q-nonlocality can be ultimately based on instantaneous interconnectedness through ever- the-same structure of A0 ('Platonic field' of integers).
NMR and NQR study of the thermodynamically stable quasicrystals
Energy Technology Data Exchange (ETDEWEB)
Shastri, Ananda [Iowa State Univ., Ames, IA (United States)
1995-02-10
^{27}Al and ^{61,65}Cu NMR measurements are reported for powder samples of stable AlCuFe and AlCuRu icosahedral quasicrystals and their crystalline approximants, and for a AlPdMn single grain quasicrystal. Furthermore, ^{27}Al NQR spectra at 4.2 K have been observed in the AlCuFe and AlCuRu samples. From the quadrupole perturbed NMR spectra at different magnetic fields, and from the zero field NQR spectra, a wide distribution of local electric field gradient (EFG) tensor components and principal axis system orientations was found at the Al site. A model EFG calculation based on a 1/1 AlCuFe approximant was successful in explaining the observed NQR spectra. It is concluded that the average local gradient is largely determined by the p-electron wave function at the Al site, while the width of the distribution is due to the lattice contribution to the EFG. Comparison of ^{63}Cu NMR with ^{27}Al NMR shows that the EFG distribution at the two sites is similar, but that the electronic contribution to the EFG is considerably smaller at the Cu site, in agreement with a more s-type wave function of the conduction electrons.
Stable icosahedral phase in Mg44Zn44Gd12 alloy
Institute of Scientific and Technical Information of China (English)
WANG Xudong; DU Wenbo; WANG Zhaohui; LIU Ke; LI Shubo
2012-01-01
The microstructure of the as-cast Mg44Zn44Gd12 alloy was investigated by using X-ray diffraction (XRD),differentical scanning (DSC),scanning electron microscopy (SEM) and a detailed transmission electron microscope.The XRD,DSC and SEM results indicated that the as-cast Mg44Zn44Gd12 alloy were mainly composed of three types of phases:the primary solidification phase,the dendritic phase and the eutectic phase.The primary solidification phase had an icosahedral structure.The dendritic phase was the W-phase,and cutectic structure phase was the Mg7Zn3 phase.Microstructures of icosahedral phase (I-phase),W-phase and Mg7Zn3 phase in MguZn44Gd12 alloy were investigated.The results indicated that the I-phase in Mg44Zn44Gd12 alloy was a face-centered icosahedral quasicrystal with stoichiometric composition of Mg42Zn50Gd8 which had an excellent thermal stability up to 420℃.The solid solution of the Gd gradually decreased during solidification,which played an important role in activating the formation of Mg7Zn3 phase and W-phase from icosahedral phases.
Octonacci photonic quasicrystals
Brandão, E. R.; Costa, C. H.; Vasconcelos, M. S.; Anselmo, D. H. A. L.; Mello, V. D.
2015-08-01
We study theoretically the transmission spectra in one-dimensional photonic quasicrystals, made up of SiO2(A) and TiO2(B) materials, organized following the Octonacci sequence, where the nth-stage of the multilayer Sn is given by the rule Sn =Sn-1Sn-2Sn-1 , for n ⩾ 3 and with S1 = A and S2 = B . The expression for transmittance was obtained by employing a theoretical calculation based on the transfer-matrix method. For normally incident waves, we observe that, for a same generation, the transmission spectra for transverse electric (TE) and transverse magnetic (TM) waves are equal, at least qualitatively, and they present a scaling property where a self-similar behavior is obtained, as an evidence that these spectra are fractals. The spectra show regions where the omnidirectional band gaps emerges for specific generations of Octonacci photonic structure, except to TM waves. For TE waves, we note that all of them have almost the same width, for different generations. We also report the localization of modes as a consequence of the quasiperiodicity of the heterostructure.
One-dimensional photonic quasicrystals
Ghulinyan, Mher
2015-01-01
In this chapter, first we will address principal aspects of 1D quasiperiodicity with a particular focus on 1D Fibonacci chains. Further, the rest of the chapter will be dedicated to the electromagnetic counterpart of 1D Fibonacci structures as a relatively simplest case of the large class of photonic quasicrystals.
Photonic and phononic quasicrystals
Energy Technology Data Exchange (ETDEWEB)
Steurer, Walter; Sutter-Widmer, Daniel [Laboratory of Crystallography, Department of Materials, ETH Zurich, Wolfgang-Pauli-Strasse 10, CH-8093 Zurich (Switzerland)
2007-07-07
This review focuses on the peculiarities of quasiperiodic order for the properties of photonic and phononic (sonic) heterostructures. The most beneficial feature of quasiperiodicity is that it can combine perfectly ordered structures with purely point-diffractive spectra of arbitrarily high rotational symmetry. Both are prerequisites for the construction of isotropic band gap composites, in particular from materials with low index contrast, which are required for numerous applications. Another interesting property of quasiperiodic structures is their scaling symmetry, which may be exploited to create spectral gaps in the sub-wavelength regime. This review covers structure/property relationships of heterostructures based on one-dimensional (1D) substitutional sequences such as the Fibonacci, Thue-Morse, period-doubling, Rudin-Shapiro and Cantor sequence as well as on 1D modulated structures, further on 2D tilings with 8-, 10-, 12- and 14-fold symmetry as well as on the pinwheel tiling, the Sierpinski gasket and on curvilinear tilings and, finally, on the 3D icosahedral Penrose tiling. (topical review)
Surface-wave photonic quasicrystal
Gao, Zhen; Zhang, Youming; Xu, Hongyi; Zhang, Baile
2016-01-01
In developing strategies of manipulating surface electromagnetic waves, it has been recently recognized that a complete forbidden band gap can exist in a periodic surface-wave photonic crystal, which has subsequently produced various surface-wave photonic devices. However, it is not obvious whether such a concept can be extended to a non-periodic surface-wave system that lacks translational symmetry. Here we experimentally demonstrate that a surface-wave photonic quasicrystal that lacks periodicity can also exhibit a forbidden band gap for surface electromagnetic waves. The lower cutoff of this forbidden band gap is mainly determined by the maximum separation between nearest neighboring pillars. Point defects within this band gap show distinct properties compared to a periodic photonic crystal for the absence of translational symmetry. A line-defect waveguide, which is crafted out of this surface-wave photonic quasicrystal by shortening a random row of metallic rods, is also demonstrated to guide and bend sur...
Excitonic polaritons in Fibonacci quasicrystals.
Hendrickson, J; Richards, B C; Sweet, J; Khitrova, G; Poddubny, A N; Ivchenko, E L; Wegener, M; Gibbs, H M
2008-09-29
The fabrication and characterization of light-emitting one-dimensional photonic quasicrystals based on excitonic resonances is reported. The structures consist of high-quality GaAs/AlGaAs quantum wells grown by molecular-beam epitaxy with wavelength-scale spacings satisfying a Fibonacci sequence. The polaritonic (resonant light-matter coupling) effects and light emission originate from the quantum well excitonic resonances. Measured reflectivity spectra as a function of detuning between emission and Bragg wavelength are in good agreement with excitonic polariton theory. Photoluminescence experiments show that active photonic quasicrystals, unlike photonic crystals, can be good light emitters: While their long-range order results in a stopband similar to that of photonic crystals, the lack of periodicity results in strong emission.
Anomalous electronic conductance in quasicrystals
Roche, Stephan; Moulopoulos, Konstantinos
2000-03-01
Subtle quantum interference effects in one-dimensional quasicrystals are reported. Quite opposite to their metallic counterparts, quasiperiodic systems are shown to exhibit interesting variations of their conducting properties upon disruption of their long-range order. A sudden phason change in the structure leads to a series of transitions that proceed from extremely simple and regular to highly complex self-similar resistive patterns.
Quasicrystals step out of the shadows
Directory of Open Access Journals (Sweden)
Matthew Peach
2006-07-01
Full Text Available Photonic quasicrystals, optical structures that are not strictly periodic but do show regular arrangements, are beginning to find applications beyond the laboratory. To understand them, one must first understand conventional photonic crystals. Materials Today investigates the foundations of quasicrystals and looks at where they might find use.
Hydrogen storage properties for Mg–Zn–Y quasicrystal and ternary alloys
Energy Technology Data Exchange (ETDEWEB)
Luo, Xuanli, E-mail: Xuanli.Luo@nottingham.ac.uk; Grant, David M., E-mail: David.Grant@nottingham.ac.uk; Walker, Gavin S., E-mail: Gavin.Walker@nottingham.ac.uk
2015-10-05
Highlights: • Quasicrystal (QC) and H-phase alloys were detected in the Zn–Mg–Y samples. • Hydrogen storage properties of Zn–Mg–Y samples were investigated. • Zn{sub 50}Mg{sub 42}Y{sub 8} showed a capacity of 0.9 wt.% and decomposition temperature of 445 °C. - Abstract: Three Zn–Mg–Y alloys with nominal compositions of Zn{sub 50}Mg{sub 42}Y{sub 8} and Zn{sub 60}Mg{sub 30}Y{sub 10} were prepared by induction melting or gas atomisation. XRD and SEM analysis shows samples ZMY-1 and ZMY-2 consisted of multiple phases including icosahedral quasicrystal (QC) i-phase, hexagonal H-phase and Mg{sub 7}Zn{sub 3}, whilst ZMY-3 contained QC only. The hydrogen storage properties of the Zn–Mg–Y quasicrystal and ternary alloys were investigated for the first time. The quasicrystal sample ZMY-3 hydrogenated at 300 °C had 0.3 wt.% capacity and the DSC decomposition peak temperature was 503 °C. Amongst the three samples, the highest hydrogen storage capacity (0.9 wt.%) and the lowest decomposition peak temperature (445 °C) was achieved by sample ZMY-1. The pressure–composition–isotherm (PCI) curve of ZMY-1 sample showed a flat plateau gave a plateau pressure of 3.5 bar at 300 °C, which indicates a lower dehydrogenation enthalpy than MgH{sub 2}.
Topological States and Adiabatic Pumping in Quasicrystals
Kraus, Yaakov; Lahini, Yoav; Ringel, Zohar; Verbin, Mor; Zilberberg, Oded
2012-02-01
We find a connection between quasicrystals and topological matter, namely that quasicrystals exhibit non-trivial topological phases attributed to dimensions higher than their own [1]. Quasicrystals are materials which are neither ordered nor disordered, i.e. they exhibit only long-range order [2]. This long-range order is usually expressed as a projection from a higher dimensional ordered system. Recently, the unrelated discovery of Topological Insulators [3] defined a new type of materials classified by their topology. We show theoretically and experimentally using photonic lattices, that one-dimensional quasicrystals exhibit topologically-protected boundary states equivalent to the edge states of the two-dimensional Integer Quantum Hall Effect. We harness this property to adiabatically pump light across the quasicrystal, and generalize our results to higher dimensional systems. Hence, quasicrystals offer a new platform for the study of topological phases while their topology may better explain their surface properties.[4pt] [1] Y. E. Kraus, Y. Lahini, Z. Ringel, M. Verbin, and O. Zilberberg, arXiv:1109.5983 (2011).[0pt] [2] C. Janot, Quasicrystals (Clarendon, Oxford, 1994), 2nd ed.[0pt] [3] M. Z. Hasan and C. L. Kane, Rev. Mod. Phys. 82, 3045 (2010).
Quasicrystals Structure and Physical Properties
Trebin, Hans-Rainer
2003-01-01
A comprehensive and up-to-date review, covering the broad range of this outstanding class of materials among intermetallic alloys. Starting with metallurgy and characterization, the authors continue on to structure and mathematical modeling. They use this basis to move on to dealing with electronic, magnetic, thermal, dynamic and mechanical properties, before finally providing an insight into surfaces and thin films. The authors belong to a research program on quasicrystals, sponsored by the German Research Society and managed by Hans-Rainer Trebin, such that most of the latest results are pre
Quasicrystal discovery bags 2011 chemistry Nobel
Banks, Michael
2011-11-01
The 2011 Nobel Prize for Chemistry has been awarded to Daniel Shechtman from Technion - Israel institute of Technology for his discovery of quasicrystals, which are materials that have ordered but not periodic structures.
Disorder-Enhanced Transport in Photonic Quasicrystals
Levi, Liad; Rechtsman, Mikael; Freedman, Barak; Schwartz, Tal; Manela, Ofer; Segev, Mordechai
2011-06-01
Quasicrystals are aperiodic structures with rotational symmetries forbidden to conventional periodic crystals; examples of quasicrystals can be found in aluminum alloys, polymers, and even ancient Islamic art. Here, we present direct experimental observation of disorder-enhanced wave transport in quasicrystals, which contrasts directly with the characteristic suppression of transport by disorder. Our experiments are carried out in photonic quasicrystals, where we find that increasing disorder leads to enhanced expansion of the beam propagating through the medium. By further increasing the disorder, we observe that the beam progresses through a regime of diffusive-like transport until it finally transitions to Anderson localization and the suppression of transport. We study this fundamental phenomenon and elucidate its origins by relating it to the basic properties of quasicrystalline media in the presence of disorder.
MOVING SCREW DISLOCATION IN CUBIC QUASICRYSTAL
Institute of Scientific and Technical Information of China (English)
ZHOU Wang-min; SONG Yu-hai
2005-01-01
The elasticity theory of the dislocation of cubic quasicrystals is developed.The governing equations of anti-plane elasticity dynamics problem of the quasicrystals were reduced to a solution of wave equations by introducing displacement functions,and the analytical expressions of displacements, stresses and energies induced by a moving screw dislocation in the cubic quasicrystalline and the velocity limit of the dislocation were obtained. These provide important information for studying the plastic deformation of the new solid material.
Euchner, Holger; Yamada, Tsunetomo; Schober, Helmut; Rols, Stephane; Mihalkovič, Marek; Tamura, Ryuji; Ishimasa, Tsutomu; de Boissieu, Marc
2012-10-17
Periodic approximants to quasicrystals offer a unique opportunity to better understand the structure, physical properties and stabilizing mechanisms of their quasicrystal counterparts. We present a detailed study of the order-disorder phase transition occurring at about 160 K in the Zn(6)Sc cubic approximant to the icosahedral quasicrystal i-MgZnSc. This transition goes along with an anti-parallel ordering of the tetrahedra located at the centres of large atomic clusters, which are packed on a bcc lattice. Single crystal x-ray diffuse scattering shows that the tetrahedra display pre-transitional short range ordering above T(c) (Yamada et al 2012 in preparation). Using quasielastic neutron scattering (QENS) we clearly evidence this short range order to be dynamical in nature above T(c). The QENS data are consistent with a model of tetrahedra 'jumping' between almost equivalent positions, which is supported by molecular dynamics simulations. This demonstrates a unique dynamical flexibility of the Zn(6)Sc structure even at room temperature.
Methods for Calculating Empires in Quasicrystals
Directory of Open Access Journals (Sweden)
Fang Fang
2017-10-01
Full Text Available This paper reviews the empire problem for quasiperiodic tilings and the existing methods for generating the empires of the vertex configurations in quasicrystals, while introducing a new and more efficient method based on the cut-and-project technique. Using Penrose tiling as an example, this method finds the forced tiles with the restrictions in the high dimensional lattice (the mother lattice that can be cut-and-projected into the lower dimensional quasicrystal. We compare our method to the two existing methods, namely one method that uses the algorithm of the Fibonacci chain to force the Ammann bars in order to find the forced tiles of an empire and the method that follows the work of N.G. de Bruijn on constructing a Penrose tiling as the dual to a pentagrid. This new method is not only conceptually simple and clear, but it also allows us to calculate the empires of the vertex configurations in a defected quasicrystal by reversing the configuration of the quasicrystal to its higher dimensional lattice, where we then apply the restrictions. These advantages may provide a key guiding principle for phason dynamics and an important tool for self error-correction in quasicrystal growth.
Luminescence properties of a Fibonacci photonic quasicrystal.
Passias, V; Valappil, N V; Shi, Z; Deych, L; Lisyansky, A A; Menon, V M
2009-04-13
An active one-dimensional Fibonacci photonic quasi-crystal is realized via spin coating. Luminescence properties of an organic dye embedded in the quasi-crystal are studied experimentally and compared to theoretical simulations. The luminescence occurs via the pseudo-bandedge mode and follows the dispersion properties of the Fibonacci crystal. Time resolved luminescence measurement of the active structure shows faster spontaneous emission rate, indicating the effect of the large photon densities available at the bandedge due to the presence of critically localized states. The experimental results are in good agreement with the theoretical calculations for steady-state luminescence spectra.
Luminescence Properties of a Fibonacci Photonic Quasicrystal
Passias, Vasilios; Shi, Zhou; Deych, Lev; Lisyansky, Alexander; Menon, Vinod M
2008-01-01
We report the realization of an active one-dimensional Fibonacci photonic quasi-crystal via spin coating. Manipulation of the luminescence properties of an organic dye embedded in the quasi-crystal is presented and compared to theoretical simulations. The luminescence occurs via the pseudo-bandedge mode and follows the dispersion properties of the Fibonacci crystal. Time resolved luminescence measurement of the active structure shows faster spontaneous emission rate, indicating the effect of the large photon densities available at the bandedge due to the presence of critically localized states. The experimental results are in excellent agreement with the theoretical calculations.
Photonic quasicrystals for application in WDM systems
DEFF Research Database (Denmark)
Romero-Vivas, J.; Chigrin, D. N.; Lavrinenko, Andrei;
2005-01-01
Photonic quasicrystals can possess an isotropic (complete) photonic bandgap even in the case of low refractive indices of the constitutive materials, which makes them atrractive optical materials with important technological applications. In this work, several aspects related to the design of wav...
Surfaces of Intermetallics: Quasicrystals and Beyond
Energy Technology Data Exchange (ETDEWEB)
Yuen, Chad [Iowa State Univ., Ames, IA (United States)
2012-01-01
The goal of this work is to characterize surfaces of intermetallics, including quasicrystals. In this work, surface characterization is primarily focused on composition and structure using X-ray photoelectron spectroscopy (XPS) and scanning tunneling microscopy (STM) performed under ultrahigh vacuum (UHV) conditions.
Omnidirectional reflection from generalized Fibonacci quasicrystals.
Barriuso, Alberto G; Monzón, Juan J; Yonte, Teresa; Felipe, Angel; Sánchez-Soto, Luis L
2013-12-02
We determine the optimal thicknesses for which omnidirectional reflection from generalized Fibonacci quasicrystals occurs. By capitalizing on the idea of wavelength- and angle-averaged reflectance, we assess in a consistent way the performance of the different systems. Our results indicate that some of these aperiodic arrangements can largely over-perform the conventional photonic crystals as omnidirectional reflection is concerned.
Group-theoretical method for physical property tensors of quasicrystals
Institute of Scientific and Technical Information of China (English)
Gong Ping; Hu Cheng-Zheng; Zhou Xiang; Wang Ai-Jun; Miao Ling
2006-01-01
In addition to the phonon variable there is the phason variable in hydrodynamics for quasicrystals. These two kinds of hydrodynamic variables have different transformation properties. The phonon variable transforms under the vector representation, whereas the phason variable transforms under another related representation. Thus, a basis (or a set of basis functions) in the representation space should include such two kinds of variables. This makes it more difficult to determine the physical property tensors of quasicrystals. In this paper the group-theoretical method is given to determine the physical property tensors of quasicrystals. As an illustration of this method we calculate the third-order elasticity tensors of quasicrystals with five-fold symmetry by means of basis functions. It follows that the linear phonon elasticity is isotropic, but the nonlinear phonon elasticity is anisotropic for pentagonal quasicrystals. Meanwhile, the basis functions are constructed for all noncrystallographic point groups of quasicrystals.
Formation and Oxidation Behavior of Al-Cu-Fe Quasicrystal
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
Al62.5Cu25Fe12.5 alloy was prepared by arc melting. It was found that the formation of quasicrystalline phase is related to the condition of annealing, such as temperature and duration. Weight gain of Al-Cu-Fe quasicrystal during the oxidation at 700 and 800 C in dry air was measured by means of thermal balance. The oxidation kinetics showed that the quasicrystal has good oxidation resistance. Only α-Al2O3 was formed on Al62.5Cu25Fe12.5 quasicrystal. The surface morphologies of Al-Cu-Fe quasicrystal after isothermal oxidation for different times were observed.
Energy Technology Data Exchange (ETDEWEB)
Zhu, Z.W. [Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan); Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China); Gu, L. [WPI, Advance Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan); Xie, G.Q. [Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan); Zhang, W., E-mail: wzhang@imr.tohoku.ac.jp [Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan); Inoue, A. [WPI, Advance Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan); Zhang, H.F., E-mail: hfzhang@imr.ac.cn [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China); Hu, Z.Q. [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China)
2011-04-15
The relation between icosahedral short-range ordering (ISRO) and plastic deformation was investigated in Zr{sub 70-x}Nb{sub x}Cu{sub 13.5}Ni{sub 8.5}Al{sub 8} (at.%, x = 0, 2, 4, 6, 7, 8, 10) bulk metallic glasses (BMG). The formation of icosahedral quasicrystal (I-phase) during the annealing process implies that ISRO widely exists in these materials. The degree of ISRO is thermodynamically evaluated to show that ISRO increases with increasing Nb content. Compression tests indicate that BMG with 0-7 at.% Nb possess similar unusual plastic deformability, which is attributed to ISRO-mediated local distribution of free volume (FV) and ISRO prompted deformation-induced crystallization. A proposed core-shell model coupled with transmission electron microscopy analysis demonstrates that the FV is distributed more heterogeneously with increasing ISRO, which is beneficial for multiplying the shear bands. Deformation-induced crystallization is facilitated, owing to the low interfacial energy of the nucleation and growth of the crystals attributed to ISRO in the amorphous matrix, which improves plasticity by consuming energy and the product altering the stress field in the amorphous matrix. Design of new ductile BMG is discussed in these strategies.
Fibonacci, quasicrystals and the beauty of flowers.
Gardiner, John
2012-12-01
The appearance of Fibonacci sequences and the golden ratio in plant structures is one of the great outstanding puzzles of biology. Here I suggest that quasicrystals, which naturally pack in the golden ratio, may be ubiquitous in biological systems and introduce the golden ratio into plant phyllotaxy. The appearance of golden ratio-based structures as beautiful indicates that the golden ratio may play a role in the development of consciousness and lead to the aesthetic natural selection of flowering plants.
Fibonacci, quasicrystals and the beauty of flowers
Gardiner, John
2012-01-01
The appearance of Fibonacci sequences and the golden ratio in plant structures is one of the great outstanding puzzles of biology. Here I suggest that quasicrystals, which naturally pack in the golden ratio, may be ubiquitous in biological systems and introduce the golden ratio into plant phyllotaxy. The appearance of golden ratio-based structures as beautiful indicates that the golden ratio may play a role in the development of consciousness and lead to the aesthetic natural selection of flowering plants. PMID:23072998
Levitated crystals and quasicrystals of metamaterials
Energy Technology Data Exchange (ETDEWEB)
Wang, Zhehui [Los Alamos National Laboratory; Morris, Christopher [Los Alamos National Laboratory; Goree, John A [Dept Phys and Astron., University of Iowa
2012-07-25
New scientific and technological opportunities exist by marrying dusty plasma research with metamaterials. Specifically, by balancing control and self-assembly, certain laboratory plasmas can become a generic levitation platform for novel structure formation and nanomaterial synthesis. We propose to experimentally investigate two dimensional (2D) and three dimensional (3D) levitated structures of metamaterials and their properties. Such structures can self assemble in laboratory plasmas, similar to levitated dust crystals which were discovered in the mid 1990's. Laboratory plasma platform for metamaterial formation eliminates substrates upon which most metamaterials have to be supported. Three types of experiments, with similar setups, are discussed here. Levitated crystal structures of metamaterials using anisotropic microparticles are the most basic of the three. The second experiment examines whether quasicrystals of metamaterials are possible. Quasicrystals, discovered in the 1980's, possess so-called forbidden symmetries according to the conventional crystallography. The proposed experiment could answer many fundamental questions about structural, thermal and dynamical properties of quasicrystals. And finally, how to use nanoparticle coated microparticles to synthesize very long carbon nanotubes is also described. All of the experiments can fit inside a standard International Space Station locker with dimensions of 8-inch x 17-inch X 18-inch. Microgravity environment is deemed essential in particular for large 3D structures and very long carbon nanotube synthesis.
CRACK PROBLEM UNDER SHEAR LOADING IN CUBIC QUASICRYSTAL
Institute of Scientific and Technical Information of China (English)
周旺民; 范天佑; 尹姝媛
2003-01-01
The axisymmetric elasticity problem of cubic quasicrystal is reduced to a single higher-order partial differential equation by introducing a displacement function. Based on the work, the analytic solutions of elastic field of cubic quasicrystal with a penny-shaped crack under the shear loading are found, and the stress intensity factor and strain energy release rate are determined.
The quasicrystal model of cluster systems in condensed matter
Melnikov, G.
2017-01-01
The paper proposes a quasicrystal model of the structure of clusters. The model is based on the similarity of the structure of clusters and macroscopic structure of quasicrystals. It offers a formula to calculate the radii of successive coordination spheres in quasicrystalline films. The formula is based on the properties of Fibonacci sequence and characteristics of the power potential of interaction between particles.
Study of atomic jumps in quasi-crystals; Etude des sauts atomiques dans les quasi-cristaux
Energy Technology Data Exchange (ETDEWEB)
Lyonnard, S
1997-05-07
The terminology phason used in quasicrystals to refer to atomic jumps. The study of the hopping process is important for the understanding of many basic issues in quasi-crystallography: structure, stability, diffusion, phase transitions between quasicrystals and approximants, mechanical properties. Quasi-elastic neutron scattering allows to find the characteristics of each elementary jump: chemical species involves, relaxation times, activation energies, jump distances and orientations. We performed a series of experiments in the perfect icosahedral phases AlFeCu and AlMnPd, on both powders and single domain samples, using time-of-flight, backscattering and triple axis spectrometers. We evidenced the existence of very fast phason hopping, and studied about ten different atomic jumps. An unusual temperature dependence has been found systematically: each process is assisted by a thermally activated mechanism. The assistance process has to be determined case by case, but the more plausible explanation invokes assistance by phonons or phason clouds. Moreover, the dependence of the quasi elastic signal as a function of the momentum transfer shows that the jumps are local and do not give rise to any long-range diffusion. Phason hopping mainly corresponds to the atom moving forwards and backwards between two energetically equivalent sites. Finally, we have been able to show that the jumps occur along the various quasi-crystalline symmetry axes. (author) 91 refs.
Topological Quantum Hashing with the Icosahedral Group
Burrello, Michele; Xu, Haitan; Mussardo, Giuseppe; Wan, Xin
2010-04-01
We study an efficient algorithm to hash any single-qubit gate into a braid of Fibonacci anyons represented by a product of icosahedral group elements. By representing the group elements by braid segments of different lengths, we introduce a series of pseudogroups. Joining these braid segments in a renormalization group fashion, we obtain a Gaussian unitary ensemble of random-matrix representations of braids. With braids of length O(log2(1/ɛ)), we can approximate all SU(2) matrices to an average error ɛ with a cost of O(log(1/ɛ)) in time. The algorithm is applicable to generic quantum compiling.
Identification and characterization of icosahedral metallic nanowires
Energy Technology Data Exchange (ETDEWEB)
Pelaez, Samuel; Serena, Pedro A. [Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Cientificas, c/Sor Juana Ines de la Cruz 3, Cantoblanco, 28049-Madrid (Spain); Guerrero, Carlo [Departamento de Fisica, Facultad Experimental de Ciencias, La Universidad del Zulia, Maracaibo (Venezuela); Paredes, Ricardo [Centro de Fisica, Instituto Venezolano de Investigaciones Cientificas, Apto. 20632, Caracas 1020A (Venezuela); Garcia-Mochales, Pedro [Departamento de Fisica de la Materia Condensada, Facultad de Ciencias, Universidad Autonoma de Madrid, c/Tomas y Valiente 7, Cantoblanco, 28049-Madrid (Spain)
2009-10-15
We present and discuss an algorithm to identify ans characterize the long icosahedral structures (staggered pentagonal nanowires with 1-5-1-5 atomic structure) that appear in Molecular Dynamics simulations of metallic nanowires of different species subjected to stretching. The use of the algorithm allows the identification of pentagonal rings forming the icosahedral structure as well as the determination of its number n{sub p}, and the maximum length of the pentagonal nanowire L{sub p}{sup m}. The algorithm is tested with some ideal structures to show its ability to discriminate between pentagonal rings and other ring structures. We applied the algorithm to Ni nanowires with temperatures ranging between 4 K and 865 K, stretched along the[100] direction. We studied statistically the formation of pentagonal nanowires obtaining the distributions of length L{sub p}{sup m} and number of rings n{sub p} as function of the temperature. The L{sub p}{sup m} distribution presents a peaked shape, with peaks locate at fixes distances whose separation corresponds to the distance between two consecutive pentagonal rings. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Lasing action in gallium nitride quasicrystal nanorod arrays.
Chang, Shih-Pang; Sou, Kuok-Pan; Chen, Chieh-Han; Cheng, Yuh-Jen; Huang, Ji-Kai; Lin, Chung-Hsiang; Kuo, Hao-Chung; Chang, Chun-Yen; Hsieh, Wen-Feng
2012-05-21
We report the observation of lasing action from an optically pumped gallium nitride quasicrystal nanorod arrays. The nanorods were fabricated from a GaN substrate by patterned etching, followed by epitaxial regrowth. The nanorods were arranged in a 12-fold symmetric quasicrystal pattern. The regrowth grew hexagonal crystalline facets and core-shell multiple quantum wells (MQWs) on nanorods. Under optical pumping, multiple lasing peaks resembling random lasing were observed. The lasing was identified to be from the emission of MQWs on the nanorod sidewalls. The resonant spectrum and mode field of the 12-fold symmetric photonic quasicrystal nanorod arrays is discussed.
Fibonacci optical lattices for tunable quantum quasicrystals
Singh, K.; Saha, K.; Parameswaran, S. A.; Weld, D. M.
2015-12-01
We describe a quasiperiodic optical lattice, created by a physical realization of the abstract cut-and-project construction underlying all quasicrystals. The resulting potential is a generalization of the Fibonacci tiling. Calculation of the energies and wave functions of ultracold atoms loaded into such a lattice demonstrate a multifractal energy spectrum, a singular continuous momentum-space structure, and the existence of controllable edge states. These results open the door to cold atom quantum simulation experiments in tunable or dynamic quasicrystalline potentials, including topological pumping of edge states and phasonic spectroscopy.
Preparation and wear resistance of Ti-Zr-Ni quasicrystal and polyamide composite materials
Wang, Xinlu; Li, Xuesong; Zhang, Zhenjiang; Zhang, Shanshan; Liu, Wanqiang; Wang, Limin
2011-07-01
Ti-Zr-Ni icosahedral quasicrystal powders (Ti-QC), prepared by mechanical alloying and then annealing in a vacuum furnace, were used as a novel filler material in polyamide 12 (PA12). The melt processability of the composite was studied using a Haake torque rheometer. This indicates that PA12/Ti-QC composites can be melt-processed into a wear-resistant material. Further, these composites, fabricated by compression molding, were tested in sliding wear against a polished bearing steel counterface. The results from wear testing show that the addition of Ti-QC filler to PA12 enhances wear resistance and reduces volume loss by half compared with neat PA12. Furthermore, it is found that the hardness of the composite increases with increasing content of Ti-QC filler. In addition, PA12/Ti-QC composites exhibit a slightly higher crystallization temperature and better thermal stability than PA12. These combined results demonstrate that Ti-QC filler may be a desirable alternative when attempting to increase the wear resistance of PA12.
Mathematical theory of elasticity of quasicrystals and its applications
Fan, Tianyou
2011-01-01
This book presents a clear-cut, strict and systematic mathematical overview of the continuum mechanics of novel materials, condensed matter physics and partial differential equations, and explores the mathematical theory of elasticity of quasicrystals.
Self-assembly of two-dimensional binary quasicrystals: a possible route to a DNA quasicrystal
Reinhardt, Aleks; Schreck, John S.; Romano, Flavio; Doye, Jonathan P. K.
2017-01-01
We use Monte Carlo simulations and free-energy techniques to show that binary solutions of penta- and hexavalent two-dimensional patchy particles can form thermodynamically stable quasicrystals even at very narrow patch widths, provided their patch interactions are chosen in an appropriate way. Such patchy particles can be thought of as a coarse-grained representation of DNA multi-arm ‘star’ motifs, which can be chosen to bond with one another very specifically by tuning the DNA sequences of the protruding arms. We explore several possible design strategies and conclude that DNA star tiles that are designed to interact with one another in a specific but not overly constrained way could potentially be used to construct soft quasicrystals in experiment. We verify that such star tiles can form stable dodecagonal motifs using oxDNA, a realistic coarse-grained model of DNA.
Self-assembly of two-dimensional binary quasicrystals: A possible route to a DNA quasicrystal
Reinhardt, Aleks; Romano, Flavio; Doye, Jonathan P K
2016-01-01
We use Monte Carlo simulations and free-energy techniques to show that binary solutions of penta- and hexavalent two-dimensional patchy particles can form thermodynamically stable quasicrystals even at very narrow patch widths, provided their patch interactions are chosen in an appropriate way. Such patchy particles can be thought of as a coarse-grained representation of DNA multi-arm `star' motifs, which can be chosen to bond with one another very specifically by tuning the DNA sequences of the protruding arms. We explore several possible design strategies and conclude that DNA star tiles that are designed to interact with one another in a specific but not overly constrained way could potentially be used to construct soft quasicrystals in experiment. We verify that such star tiles can form stable dodecagonal motifs using oxDNA, a realistic coarse-grained model of DNA.
Stress Intensity of Antiplane Conjugate Cracks in Cubic Quasicrystal
Institute of Scientific and Technical Information of China (English)
ZHANG Lei
2008-01-01
Based on the theory of Muskhelishvili, the general solutions for stress and strain of conjugate cracks in cubic quasicrystal are obtained, with which the stress intensity factors of cubic quasicrystal at crack tips and the stress distribution functions of phonon and phason fields are given. The results show that though phason field is coupled with phonon field by constitutive equations, the stress intensity factors are not coupled with any other factors.
Computing phase diagrams for a quasicrystal-forming patchy-particle system.
Reinhardt, Aleks; Romano, Flavio; Doye, Jonathan P K
2013-06-21
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 dodecagonal quasicrystals. We find that the quasicrystal is a thermodynamically stable phase for a wide range of conditions and remains a robust feature of the system as the potential's parameters are varied. We also demonstrate that the quasicrystal is entropically stabilized over its crystalline approximants.
Energy Technology Data Exchange (ETDEWEB)
Ariga, Youhei [Shibaura Institute of Technology, Department of Engineering Science and Mechanics, 3-7-5 Toyosu, Koto-ku, Tokyo 135-8548 (Japan); Takasaki, Akito, E-mail: takasaki@sic.shibaura-it.ac.jp [Shibaura Institute of Technology, Department of Engineering Science and Mechanics, 3-7-5 Toyosu, Koto-ku, Tokyo 135-8548 (Japan); Kimijima, Tsubasa [Shibaura Institute of Technology, Department of Engineering Science and Mechanics, 3-7-5 Toyosu, Koto-ku, Tokyo 135-8548 (Japan); Świerczek, Konrad [AGH University of Science and Technology, Faculty of Energy and Fuels, al. Mickiewicza, 30, 30-059 Kraków (Poland)
2015-10-05
Highlights: • Formation of icosahedral quasicrystal phase in Ti–Zr–Ni–Pd powders after MA and annealing. • The maximum discharge capacity achieved was 220 mA h/g. • The powder surface turned rough and exhibited various finer pores after hydrogen cycling. - Abstract: Elemental powders consisted of chemical composition of Ti{sub 49}Zr{sub 26}Ni{sub 25−x}Pd{sub x} (x = 0, 1, 3, 6) were mechanically alloyed and annealed subsequently, and the discharge performance of the electrodes was measured by a three-electrode cell at room temperature. The annealing after mechanical alloying caused a formation of the icosahedral quasicrystal phase with a Ti{sub 2}Ni type crystal, C14 Laves and α-Ti/Zr phases. The quasilattice constant increased with increasing amount of Pd substituted for Ni up to 3 at.% due to difference in atomic radius between Pd and Ni. The maximum discharge capacity achieved was about 220 mA h/g from a (Ti{sub 49}Zr{sub 26}Ni{sub 22}Pd{sub 3}) electrode at the first discharge process.
On the geometry of regular icosahedral capsids containing disymmetrons
Ang, Kai-Siang
2016-01-01
Icosahedral virus capsids are composed of symmetrons, organized arrangements of capsomers. There are three types of symmetrons: disymmetrons, trisymmetrons, and pentasymmetrons, which have different shapes and are centered on the icosahedral 2-fold, 3-fold and 5-fold axes of symmetry, respectively. In 2010 [Sinkovits & Baker] gave a classification of all possible ways of building an icosahedral structure solely from trisymmetrons and pentasymmetrons, which requires the triangulation number T to be odd. In the present paper we incorporate disymmetrons to obtain a geometric classification of icosahedral viruses formed by regular penta-, tri-, and disymmetrons. For every class of solutions, we further provide formulas for symmetron sizes and parity restrictions on h, k, and T numbers. We also present several methods in which invariants may be used to classify a given configuration.
Energy Technology Data Exchange (ETDEWEB)
Takasaki, Akito, E-mail: takasaki@sic.shibaura-it.ac.jp [Shibaura Institute of Technology, 3-7-5 Toyosu, Koto-ku, Tokyo 135-8548 (Japan); Żywczak, A.; Gondek, Ł.; Figiel, H. [AGH University of Science and Technology, 30 Mickiewicza Ave., Krakow 30-059 (Poland)
2013-12-15
Highlights: •Ti–Zr–Ni–Co amorphous phase was formed directly by mechanical alloying. •Ti–Zr–Ni–Co quasicrystal phase was formed by subsequent annealing. •The hydrogen capacity at 573 K for the quasicrystal sample was about 58at%. •The quasicrystal samples transformed to several hydrides after hydrogenation. •The activation energies for hydrogen desorption were measured. -- Abstract: The effect of substitution of Co for Ni on hydrogen storage characteristics of Ti–Zr–Ni/Co powders (Ti{sub 45}Zr{sub 38}Ni{sub 17−x}Co{sub x} (x = 4, 8)) produced by mechanical alloying (MA) was investigated. The final product after MA was amorphous for all the powders, but subsequent annealing caused the formation of the icosahedral quasicrystal (i) phase with a Ti{sub 2}Ni type crystal and a C14 like Laves phases. The amount of i-phase decreased, and reversely those of Ti{sub 2}Ni and the Laves phases increased with increasing the amount of Co. After hydrogenation at 573 K and at an initial hydrogen pressure of 3.8 MPa, the maximum hydrogen concentration for the annealed powders reached was about 58 at%, and all the phases in the powders transformed to metallic hydrides ((Zr,Ti)H{sub 2}, Ni(Zr,Ti)H{sub 3} and Co(Zr,Ti)H{sub 3}). Because of the formation of several hydrides, accelerated hydrogen desorption occurred at several temperatures. The activation energies for hydrogen desorption varied from about 70 kJ/mol to 180 kJ/mol.
A MODE-Ⅱ GRIFFITH CRACK IN DECAGONAL QUASICRYSTALS
Institute of Scientific and Technical Information of China (English)
郭玉翠; 范天佑
2001-01-01
By using the method of stress functions, the problem of mode- Ⅱ Griffith crack in decagonal quasicrystals was solved. First, the crack problem of two-dimensional quasicrystals was decomposed into a plane strain state problem superposed on anti-plane state problem and secondly, by introducing stress functions, the 18 basic elasticity equations on coupling phonon-phason field of decagonal quasicrystals were reduced to a single higherorder partial differential equations. The solution of this equation under mixed boundary conditions of mode- Ⅱ Griffith crack was obtained in terms of Fourier transform and dual integral equations methods. All components of stresses and displacements can be expressed by elemental functions and the stress intensity factor and the strain energy release rate were determined.
Mathematical theory of elasticity of quasicrystals and its applications
Fan, Tian-You
2016-01-01
This interdisciplinary work on condensed matter physics, the continuum mechanics of novel materials, and partial differential equations, discusses the mathematical theory of elasticity and hydrodynamics of quasicrystals, as well as its applications. By establishing new partial differential equations of higher order and their solutions under complicated boundary value and initial value conditions, the theories developed here dramatically simplify the solution of complex elasticity problems. Comprehensive and detailed mathematical derivations guide readers through the work. By combining theoretical analysis and experimental data, mathematical studies and practical applications, readers will gain a systematic, comprehensive and in-depth understanding of condensed matter physics, new continuum mechanics and applied mathematics. This new edition covers the latest developments in quasicrystal studies. In particular, it pays special attention to the hydrodynamics, soft-matter quasicrystals, and the Poisson bracket m...
Friction behavior of Al-Cu-Fe-B polycrystalline quasicrystals
Institute of Scientific and Technical Information of China (English)
周细应; 李培耀; 罗军明; 钱士强; 童建华
2004-01-01
Dry sliding friction between the polycrystalline Al59 Cu25.5 Fe12.5 B3 quasicrystals(QCs) and coating of thediamond-like carbon(DLC) was carried out by self-made tribometer under different conditions. The influences of four parameters(temperature, sliding velocity, applied load, atmosphere) on friction of quasicrystal surface were studied. Microstructure of quasicrystal, morphology of worn surface, and wear debris were observed by scanning electron microscope(SEM). The results show that for QCs, the friction coefficient and the roughness of worn surface is influenced by the parameters, especially greatly by the temperature. With increasing the applied load and sliding velocity, the friction coefficient decreases. The dominant wear mechanism at 350 ℃ is delamination for QCs. The cracks forms on the worn surface during friction. Moreover, phase transformation is not observed on worn surface of QCs at 350 ℃.
Stagno, Vincenzo; Bindi, Luca; Steinhardt, Paul J.; Fei, Yingwei
2017-10-01
Two of the three natural quasiperiodic crystals found in the Khatyrka meteorite show a composition within the Al-Cu-Fe system. Icosahedrite, with formula Al63Cu24Fe13, coexists with the new Al62Cu31Fe7 quasicrystal plus additional Al-metallic minerals such as stolperite (AlCu), kryachkoite [(Al,Cu)6(Fe,Cu)], hollisterite (AlFe3), khatyrkite (Al2Cu) and cupalite (AlCu), associated to high-pressure phases like ringwoodite/ahrensite, coesite, and stishovite. These high-pressure minerals represent the evidence that most of the Khatyrka meteoritic fragments formed at least at 5 GPa and 1200 °C, if not at more extreme conditions. On the other hand, experimental studies on phase equilibria within the representative Al-Cu-Fe system appear mostly limited to ambient pressure conditions, yet. This makes the interpretation of the coexisting mineral phases in the meteoritic sample quite difficult. We performed experiments at 3, 5 and 21 GPa and temperatures of 800-1500 °C using the multi-anvil apparatus to investigate the phase equilibria in the Al65Cu23Fe12 system representative of the first natural quasicrystal, icosahedrite. Our results, supported by single-crystal X-ray diffraction and analyses by scanning electron microscopy, confirm the stability of icosahedrite at high pressure and temperature along with additional coexisting Al-bearing phases representative of khatyrkite and stolperite as those found in the natural meteorite. One reversal experiment performed at 5 GPa and 1200 °C shows the formation of the icosahedral quasicrystal from a pure Al, Cu and Fe mixture, a first experimental synthesis of icosahedrite under those conditions. Pressure appears to not play a major role in the distribution of Al, Cu and Fe between the coexisting phases, icosahedrite in particular. Results from this study extend our knowledge on the stability of icosahedral AlCuFe at higher temperature and pressure than previously examined, and provide a new constraint on the stability of
Water clusters confined in icosahedral fullerene cavities
Energy Technology Data Exchange (ETDEWEB)
Hernandez-Rojas, J., E-mail: jhrojas@ull.es [Departamento de F Latin-Small-Letter-Dotless-I Acute-Accent sica Fundamental II and IUdEA, Universidad de La Laguna, 38205 Tenerife (Spain); Monteseguro, V. [Departamento de F Latin-Small-Letter-Dotless-I Acute-Accent sica Fundamental II and IUdEA, Universidad de La Laguna, 38205 Tenerife (Spain); Breton, J., E-mail: jbreton@ull.es [Departamento de F Latin-Small-Letter-Dotless-I Acute-Accent sica Fundamental II and IUdEA, Universidad de La Laguna, 38205 Tenerife (Spain); Gomez Llorente, J.M., E-mail: jmgomez@ull.es [Departamento de F Latin-Small-Letter-Dotless-I Acute-Accent sica Fundamental II and IUdEA, Universidad de La Laguna, 38205 Tenerife (Spain)
2012-05-03
Graphical abstract: Black-Square Display Omitted Highlights: Black-Right-Pointing-Pointer We model the interaction energy of water clusters confined in fullerene cavities. Black-Right-Pointing-Pointer C{sub 60} and C{sub 180} are chosen as icosahedral cavities. Black-Right-Pointing-Pointer The rigid TIP4P and flexible q-TIP4P/F water-water potentials are used. Black-Right-Pointing-Pointer While C{sub 60} can confine exothermically only one water molecule, C{sub 180} does up to 17. Black-Right-Pointing-Pointer New global minimum structures are reported for water clusters inside C{sub 180}. - Abstract: Likely candidates for the global energy minima of endohedral (H{sub 2}O){sub N}-C{sub 60} and (H{sub 2}O){sub N}-C{sub 180}, and exohedral (H{sub 2}O){sub N}C{sub 180} water-fullerene clusters with N Less-Than-Or-Slanted-Equal-To 20, are found using basin-hopping global optimization. The potential energy surfaces are constructed using both the rigid TIP4P and the flexible q-TIP4P/F potentials to model the water-water interaction, together with a Lennard-Jones potential for the water-fullerene interaction. In agreement with previous ab initio studies, we find that the small C{sub 60} cavity is able to encapsulate exothermically only one water molecule. On the other hand, the larger C{sub 180} cavity can encapsulate up to 17 water molecules exothermically. This threshold value is higher than that reported in a previous ab initio study (N Less-Than-Or-Slanted-Equal-To 12). New confined water cluster structures are found. One which is particularly interesting is the structure of (H{sub 2}O){sub 14}-C{sub 180}, with the water molecules forming an internal cage in which six oxygen atoms are located at the vertices of an almost regular octahedron and the eight remaining ones lie on top of the octahedron faces. For N Greater-Than-Or-Slanted-Equal-To 15 one water molecule is always present at the center of the water cage, which is distorted to accommodate the extra molecules.
The Stability of Icosahedral Cluster and the Range of Interaction Potential
Institute of Scientific and Technical Information of China (English)
DING Feng; WANG Jin-Lan; SHEN Wei-Feng; WANG Bao-Lin; LI Hui; WANG Guang-Hou
2001-01-01
The relation between the stability of icosahedral clusters and the range of interaction potential is discussed.We found that the stability of icosahedral clusters nay decrease with decreasing range of interaction potential. A simple formula about the critical number of icosahedral clusters and the range of interaction potential (M1/3c = A1 + A2r2eff)was proposed. The calculation of the stability of icosahedral fullerence molecular clusters shows that our idea is right.``
A Study of Quasicrystal Structure Factors by Using Quantitative CBED
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
The procedure of simulating convergent beam electron diffraction (CBED) pattern of quasicrystals by dynamical theory is described. The simulated patterns are generally coincide with the experimental patterns. The variations of intensity distribution in CBED pattern with the amplitude and phase of the structure factor of quasicrystai are caiculated with dynamical theory. The sensitivity of intensity distribution to the structure factor is investigated.
Light transport through the bandedge states of Fibonacci quasicrystals
Dal Negro, Luca; Oton, Claudio J.; Gaburro, Zeno; Pavesi, Lorenzo; Johnson, Patrick; Lagendijk, Ad; Righini, Roberto; Colocci, Marcello; Wiersma, Diederik S.
2003-01-01
The propagation of light in nonperiodic quasicrystals is studied by ultrashort pulse interferometry. Samples consist of multilayer dielectric structures of the Fibonacci type and are realized from porous silicon. We observe mode beating and strong pulse stretching in the light transport through thes
Contact mechanics, friction and adhesion with application to quasicrystals
DEFF Research Database (Denmark)
Persson, Bo; Carbone, Giuseppe; Samoilov, Vladimir N.;
2015-01-01
We discuss the origin of friction and adhesion between hard solids such as quasicrystals. We emphasize the fundamental role of surface roughness in many contact mechanics problems, in particular for friction and adhesion between solid bodies. The most important property of rough surfaces is the s...
Crystallography of decahedral and icosahedral particles. II - High symmetry orientations
Yang, C. Y.; Yacaman, M. J.; Heinemann, K.
1979-01-01
Based on the exact crystal structure of decahedral and icosahedral particles, high energy electron diffraction patterns and image profiles have been derived for various high symmetry orientations of the particles with respect to the incident beam. These results form a basis for the identification of small metal particle structures with advanced methods of transmission electron microscopy.
Raman effect in icosahedral boron-rich solids
Werheit, Helmut; Filipov, Volodymyr; Kuhlmann, Udo; Schwarz, Ulrich; Armbrüster, Marc; Leithe-Jasper, Andreas; Tanaka, Takaho; Higashi, Iwami; Lundström, Torsten; Gurin, Vladimir N; Korsukova, Maria M
2010-01-01
We present Raman spectra of numerous icosahedral boron-rich solids having the structure of α-rhombohedral, β-rhombohedral, α-tetragonal, β-tetragonal, YB66, orthorhombic or amorphous boron. The spectra were newly measured and, in some cases, compared with reported data and discussed. We emphasize the importance of a high signal-to-noise ratio in the Raman spectra for detecting weak effects evoked by the modification of compounds, accommodation of interstitial atoms and other structural defects. Vibrations of the icosahedra, occurring in all the spectra, are interpreted using the description of modes in α-rhombohedral boron by Beckel et al. The Raman spectrum of boron carbide is largely clarified. Relative intra- and inter-icosahedral bonding forces are estimated for the different structural groups and for vanadium-doped β-rhombohedral boron. The validity of Badger's rule is demonstrated for the force constants of inter-icosahedral B–B bonds, whereas the agreement is less satisfactory for the intra-icosahedral B–B bonds. PMID:27877328
Raman effect in icosahedral boron-rich solids
Directory of Open Access Journals (Sweden)
Helmut Werheit, Volodymyr Filipov, Udo Kuhlmann, Ulrich Schwarz, Marc Armbrüster, Andreas Leithe-Jasper, Takaho Tanaka, Iwami Higashi, Torsten Lundström, Vladimir N Gurin and Maria M Korsukova
2010-01-01
Full Text Available We present Raman spectra of numerous icosahedral boron-rich solids having the structure of α-rhombohedral, β-rhombohedral, α-tetragonal, β-tetragonal, YB66, orthorhombic or amorphous boron. The spectra were newly measured and, in some cases, compared with reported data and discussed. We emphasize the importance of a high signal-to-noise ratio in the Raman spectra for detecting weak effects evoked by the modification of compounds, accommodation of interstitial atoms and other structural defects. Vibrations of the icosahedra, occurring in all the spectra, are interpreted using the description of modes in α-rhombohedral boron by Beckel et al. The Raman spectrum of boron carbide is largely clarified. Relative intra- and inter-icosahedral bonding forces are estimated for the different structural groups and for vanadium-doped β-rhombohedral boron. The validity of Badger's rule is demonstrated for the force constants of inter-icosahedral B–B bonds, whereas the agreement is less satisfactory for the intra-icosahedral B–B bonds.
TOPICAL REVIEW: Photonic and phononic quasicrystals
Steurer, Walter; Sutter-Widmer, Daniel
2007-07-01
This review focuses on the peculiarities of quasiperiodic order for the properties of photonic and phononic (sonic) heterostructures. The most beneficial feature of quasiperiodicity is that it can combine perfectly ordered structures with purely point-diffractive spectra of arbitrarily high rotational symmetry. Both are prerequisites for the construction of isotropic band gap composites, in particular from materials with low index contrast, which are required for numerous applications. Another interesting property of quasiperiodic structures is their scaling symmetry, which may be exploited to create spectral gaps in the sub-wavelength regime. This review covers structure/property relationships of heterostructures based on one-dimensional (1D) substitutional sequences such as the Fibonacci, Thue Morse, period-doubling, Rudin Shapiro and Cantor sequence as well as on 1D modulated structures, further on 2D tilings with 8-, 10-, 12- and 14-fold symmetry as well as on the pinwheel tiling, the Sierpinski gasket and on curvilinear tilings and, finally, on the 3D icosahedral Penrose tiling.
Green's functions of one-dimensional quasicrystal bi-material with piezoelectric effect
Zhang, Liangliang; Wu, Di; Xu, Wenshuai; Yang, Lianzhi; Ricoeur, Andreas; Wang, Zhibin; Gao, Yang
2016-09-01
Based on the Stroh formalism of one-dimensional quasicrystals with piezoelectric effect, the problems of an infinite plane composed of two different quasicrystal half-planes are taken into account. The solutions of the internal and interfacial Green's functions of quasicrystal bi-material are obtained. Moreover, numerical examples are analyzed for a quasicrystal bi-material subjected to line forces or line dislocations, showing the contour maps of the coupled fields. The impacts of changing material constants on the coupled field components are investigated.
Composition-driven spin glass to ferromagnetic transition in the quasicrystal approximant Au-Al-Gd
Ishikawa, A.; Hiroto, T.; Tokiwa, K.; Fujii, T.; Tamura, R.
2016-01-01
We investigated the composition dependence of the magnetic susceptibility of the quasicrystal approximant Au-Al-Gd. A composition-driven ferromagnetic transition is observed in a quasicrystal approximant, which is attributed to the Ruderman-Kittel-Kasuya-Yosida (RKKY) oscillation via a variation in the Fermi wave vector. The ferromagnetic transition is most simply understood as a result of the close matching of the nearest and second-nearest spin distances with the maximum positions of the RKKY potential. The present work provides an idea that allows us to tailor the magnetic order via the electron concentration in quasicrystal approximants as well as in quasicrystals.
Optical Mode Control by Geometric Phase in Quasicrystal Metasurface
Yulevich, Igor; Shitrit, Nir; Veksler, Dekel; Kleiner, Vladimir; Hasman, Erez
2015-01-01
We report on the observation of optical spin-controlled modes from a quasicrystalline metasurface as a result of an aperiodic geometric phase induced by anisotropic subwavelength structure. When geometric phase defects are introduced in the aperiodic structured surface, the modes exhibit polarization helicity dependence resulting in the optical spin-Hall effect. The radiative thermal dispersion bands from a quasicrystal structure were studied where the observed bands arise from the optical spin-orbit interaction induced by the aperiodic space-variant orientations of anisotropic antennas. The optical spin-flip behavior of the revealed modes that arise from the geometric phase pickup was experimentally observed within the visible spectrum by measuring the spin-projected diffraction patterns. The introduced ability to manipulate the light-matter interaction of quasicrystals in a spin-dependent manner provides the route for molding light via spin-optical aperiodic artificial planar surfaces.
Topological equivalence between the Fibonacci quasicrystal and the Harper model.
Kraus, Yaacov E; Zilberberg, Oded
2012-09-14
One-dimensional quasiperiodic systems, such as the Harper model and the Fibonacci quasicrystal, have long been the focus of extensive theoretical and experimental research. Recently, the Harper model was found to be topologically nontrivial. Here, we derive a general model that embodies a continuous deformation between these seemingly unrelated models. We show that this deformation does not close any bulk gaps, and thus prove that these models are in fact topologically equivalent. Remarkably, they are equivalent regardless of whether the quasiperiodicity appears as an on-site or hopping modulation. This proves that these different models share the same boundary phenomena and explains past measurements. We generalize this equivalence to any Fibonacci-like quasicrystal, i.e., a cut and project in any irrational angle.
Hadler, Amelia B; Harris, Nicholas A; Fredrickson, Daniel C
2013-11-20
Despite significant progress in the structural characterization of the quasicrystalline state, the chemical origins of long- and short-range icosahedral order remain mysterious and a subject of debate. In this Article, we present the crystal structure of a new complex intermetallic phase, Ca10Cd27Cu2 (mC234.24), whose geometrical features offer clues to the driving forces underlying the icosahedral clusters that occur in Bergman-type quasicrystals. Ca10Cd27Cu2 adopts a C-centered monoclinic superstructure of the 1/1 Bergman approximant structure, in which [110] layers of Bergman clusters in the 1/1 structure are separated through the insertion of additional atoms (accompanied by substantial positional disorder). An examination of the coordination environments of Ca and Cu (in the ordered regions) reveals that the structure can be viewed as a combination of coordination polyhedra present in the nearest binary phases in the Ca-Cd-Cu compositional space. A notable feature is the separation of Ca-Cd and Cu-Cd interactions, with Bergman clusters emerging as Ca-Cd Friauf polyhedra (derived from the MgZn2-type CaCd2 phase) encapsulate a Cu-Cd icosahedron similar to those appearing in Cu2Cd5. DFT chemical pressure calculations on nearby binary phases point to the importance of this segregation of Ca-Cd and Cu-Cd interactions. The mismatch in atomic size between Cu and Cd leads to an inability to satisfy Ca-Cu and Ca-Cd interactions simultaneously in the Friauf polyhedra of the nearby Laves phase CaCd2. The relegation of the Cu atoms to icosahedra prevents this frustration while nucleating the formation of Bergman clusters.
Reconstructing an icosahedral virus from single-particle diffraction experiments.
Saldin, D K; Poon, H-C; Schwander, P; Uddin, M; Schmidt, M
2011-08-29
The first experimental data from single-particle scattering experiments from free electron lasers (FELs) are now becoming available. The first such experiments are being performed on relatively large objects such as viruses, which produce relatively low-resolution, low-noise diffraction patterns in so-called "diffract-and-destroy" experiments. We describe a very simple test on the angular correlations of measured diffraction data to determine if the scattering is from an icosahedral particle. If this is confirmed, the efficient algorithm proposed can then combine diffraction data from multiple shots of particles in random unknown orientations to generate a full 3D image of the icosahedral particle. We demonstrate this with a simulation for the satellite tobacco necrosis virus (STNV), the atomic coordinates of whose asymmetric unit is given in Protein Data Bank entry 2BUK.
Dislocations in the second kind two-dimensional quasicrystals of soft matter
Li, X. F.; Fan, T. Y.
2016-12-01
This letter reports dislocations and solutions of the second kind two-dimensional quasicrystals of soft matter, and all solutions are analytic and in closed form, which provide a basis for the defect study of this kind of quasicrystals in soft matter.
Classification and Evolutionary Trends of Icosahedral Viral Capsids
Directory of Open Access Journals (Sweden)
Richard Kerner
2008-01-01
Full Text Available A classification of icosahedral viral capsids is proposed. We show how the self-organization of capsids during their formation implies a definite composition of their elementary building blocks. The exact number of hexamers with three different admissible symmetries is related to capsids' sizes, labelled by their T-numbers. Simple rules determining these numbers for each value of T are deduced and certain consequences concerning the probabilities of mutations and evolution of viruses are discussed.
Crystallography of decahedral and icosahedral particles. I - Geometry of twinning
Yang, C. Y.
1979-01-01
The crystal structure of the tetrahedral twins in multiply-twinned particles with decahedral and icosahedral point group symmetries has been examined and correlated with the face-centered cubic structure. Details on the crystal structure as well as the geometrical relationships among twins in each particle are presented. These crystallographic facts serve as a basis for the interpretation of small particle images obtained with advanced methods of transmission electron microscopy.
Superior room-temperature ductility of typically brittle quasicrystals at small sizes
Zou, Yu; Kuczera, Pawel; Sologubenko, Alla; Sumigawa, Takashi; Kitamura, Takayuki; Steurer, Walter; Spolenak, Ralph
2016-08-01
The discovery of quasicrystals three decades ago unveiled a class of matter that exhibits long-range order but lacks translational periodicity. Owing to their unique structures, quasicrystals possess many unusual properties. However, a well-known bottleneck that impedes their widespread application is their intrinsic brittleness: plastic deformation has been found to only be possible at high temperatures or under hydrostatic pressures, and their deformation mechanism at low temperatures is still unclear. Here, we report that typically brittle quasicrystals can exhibit remarkable ductility of over 50% strains and high strengths of ~4.5 GPa at room temperature and sub-micrometer scales. In contrast to the generally accepted dominant deformation mechanism in quasicrystals--dislocation climb, our observation suggests that dislocation glide may govern plasticity under high-stress and low-temperature conditions. The ability to plastically deform quasicrystals at room temperature should lead to an improved understanding of their deformation mechanism and application in small-scale devices.
Green's functions of one-dimensional quasicrystal bi-material with piezoelectric effect
Energy Technology Data Exchange (ETDEWEB)
Zhang, Liangliang [College of Engineering, China Agricultural University, Beijing 100083 (China); Sinomatech Wind Power Blade Co., Ltd, Beijing 100092 (China); Wu, Di [College of Engineering, China Agricultural University, Beijing 100083 (China); Xu, Wenshuai [College of Science, China Agricultural University, Beijing 100083 (China); Yang, Lianzhi [Civil and Environmental Engineering School, University of Science and Technology Beijing, Beijing 100083 (China); Ricoeur, Andreas; Wang, Zhibin [Institute of Mechanics, University of Kassel, 34125 Kassel (Germany); Gao, Yang, E-mail: gaoyangg@gmail.com [College of Science, China Agricultural University, Beijing 100083 (China)
2016-09-16
Based on the Stroh formalism of one-dimensional quasicrystals with piezoelectric effect, the problems of an infinite plane composed of two different quasicrystal half-planes are taken into account. The solutions of the internal and interfacial Green's functions of quasicrystal bi-material are obtained. Moreover, numerical examples are analyzed for a quasicrystal bi-material subjected to line forces or line dislocations, showing the contour maps of the coupled fields. The impacts of changing material constants on the coupled field components are investigated. - Highlights: • Green's functions of 1D piezoelectric quasicrystal bi-material are studied. • The coupled fields subjected to line forces or line dislocations are obtained. • Mechanical behavior under the effect of different material constants is researched.
Multilayered sandwich-like architecture containing large-scale faceted Al–Cu–Fe quasicrystal grains
Energy Technology Data Exchange (ETDEWEB)
Wei, Dongxia; He, Zhanbing, E-mail: hezhanbing@ustb.edu.cn
2016-01-15
Faceted quasicrystals are structurally special compared with traditional crystals. Although the application of faceted quasicrystals has been expected, wide-scale application has not occurred owing to the limited exposure of the facets. Using a facile method of heat treatment, we synthesize a multilayered sandwich-like structure with each layer composed of large-scale pentagonal-dodecahedra of Al–Cu–Fe quasicrystals. Moreover, there are channels between the adjacent Al–Cu–Fe layers that serve to increase the exposure of the facets of quasicrystals. Scanning electron microscopy, transmission electron microscopy, and X-ray diffraction are used to characterize the multilayered architecture, and the generation mechanisms of this special structure are also discussed. - Highlights: • A multilayered sandwich-like structure is produced by a facile method. • Each layer is covered by large-scale faceted Al–Cu–Fe quasicrystals. • There are channels between the adjacent Al–Cu–Fe layers.
Disorder in Al-li-cu and Al-mn-si icosahedral alloys.
Heiney, P A; Bancel, P A; Horn, P M; Jordan, J L; Laplaca, S; Angilello, J; Gayle, F W
1987-10-30
Faceted dendrites of icosahedral AL(6)Li(3)Cu have been studied by high-resolution x-ray scattering. The samples display long-range icosahedral symmetry both in their diffraction patterns and in their macroscopic morphology. Despite the appearance of well-defined facets, the samples have a high degree of atomic disorder. The Bragg peaks have symmetry-dependent shapes and widths that scale linearly with G perpendicular (phason momentum). The peak widths are surprisingly similar to those found in icosahedral Al-Mn-Si alloys in both their absolute magnitude and their dependence on G perpendicular. The origin of these features in models for the icosahedral phase is discussed.
Interface-driven formation of a two-dimensional dodecagonal fullerene quasicrystal
Paßens, M.; Caciuc, V.; Atodiresei, N.; Feuerbacher, M.; Moors, M.; Dunin-Borkowski, R. E.; Blügel, S.; Waser, R.; Karthäuser, S.
2017-05-01
Since their discovery, quasicrystals have attracted continuous research interest due to their unique structural and physical properties. Recently, it was demonstrated that dodecagonal quasicrystals could be used as bandgap materials in next-generation photonic devices. However, a full understanding of the formation mechanism of quasicrystals is necessary to control their physical properties. Here we report the formation of a two-dimensional dodecagonal fullerene quasicrystal on a Pt3Ti(111) surface, which can be described in terms of a square-triangle tiling. Employing density functional theory calculations, we identify the complex adsorption energy landscape of the Pt-terminated Pt3Ti surface that is responsible for the quasicrystal formation. We demonstrate the presence of quasicrystal-specific phason strain, which provides the degree of freedom required to accommodate the quasicrystalline structure on the periodic substrate. Our results reveal detailed insight into an interface-driven formation mechanism and open the way to the creation of tailored fullerene quasicrystals with specific physical properties.
Melting of bcc Transition Metals and Icosahedral Clustering
Energy Technology Data Exchange (ETDEWEB)
Ross, M; Boehler, R; Japel, S
2006-05-26
In contrast to polyvalent metals, transition metals have low melting slopes(dT/dP) that are due to partially filled d-bands that allow for a lowering of liquid phase energy through s-d electron transfer and the formation of local structures. In the case of bcc transition metals we show the apparent discrepancy of DAC melting measurements with shock melting of Mo can be understood by reexamining the shock data for V and Ta and introducing the presence of an icosahedral short range order (ISRO) melt phase.
Platonic solids back in the sky: Icosahedral inflation
Kang, Jonghee
2015-01-01
We generalize the model of solid inflation to an anisotropic cosmic solid. Barring fine tunings, the observed isotropy of the cosmological background and of the scalar two-point function isolate the icosahedral group as the only possible symmetry group of such a solid. In such a case, higher-point correlation functions---starting with the three-point one---are naturally maximally anisotropic, which makes the standard detection strategies highly inefficient and calls for a dedicated analysis of CMB data. The tensor two-point function can also be highly anisotropic, but only in the presence of sizable higher-derivative couplings.
Growth of decagonal quasicrystal phase in laser resolidified Al72Ni12Co16
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
An ultra-high temperature gradient directional solidification process produced by a widened laser beam was adopted to achieve the directionally solidified microstructure of the stable decagonal quasicrystal phase in Al72Ni12Co16 alloy. X-ray, SEM, TEM and optical microscopy techniques were used to investigate the microstructures and identify the phase. The directionally solidified decagonal quasicrystal showed the facet morphology and grew in lateral growth mode. The unusual periodic and quasiperiodic atomic structures of the decagonal quasicrystal and the epitaxial growth in the melt pool were considered to be the key factors influencing the growth morphology. The experimental results were consistent with the Toner's theoretical atomistic growth model.
Solvability on boundary-value problems of elasticity of three-dimensional quasicrystals
Institute of Scientific and Technical Information of China (English)
无
2007-01-01
Weak solution (or generalized solution) for the boundary-value problems of partial differential equations of elasticity of 3D (three-dimensional) quasicrystals is given,in which the matrix expression is used. In terms of Korn inequality and theory of function space, we prove the uniqueness of the weak solution. This gives an extension of existence theorem of solution for classical elasticity to that of quasicrystals, and develops the weak solution theory of elasticity of 2D quasicrystals given by the second author of the paper and his students.
Thermal conductivity of one-dimensional Fibonacci quasicrystals
Maciá, Enrique
2000-03-01
We consider a general Fibonacci quasicrystal (FQC) in which both the masses and the elastic constants are aperiodically arranged. Making use of a suitable decimation scheme, inspired by real-space renormalization-group concepts, we obtain closed analytical expressions for the global transfer matrix and transmission coefficient for several resonant critical normal modes. The fractal structure of the frequency spectrum significantly influences both the cumulative contribution of the different normal modes to the thermal transport and the dependence of the thermal conductivity with the temperature over a wide temperature range. The role of resonant effects in the heat transport through the FQC is numerically and analytically discussed.
Quantum Simulation of a 2D Quasicrystal with Cold Atoms
Directory of Open Access Journals (Sweden)
Nicolas Macé
2016-09-01
Full Text Available We describe a way to obtain a two-dimensional quasiperiodic tiling with eight-fold symmetry using cold atoms. One can obtain a series of such optical tilings, related by scale transformations, for a series of specific values of the chemical potential of the atoms. A theoretical model for the optical system is described and compared with that of the well-known cut-and-project method for the Ammann–Beenker tiling. The relation between the two tilings is discussed. This type of cold atom structure should allow the simulation of several important lattice models for interacting quantum particles and spins in quasicrystals.
Energy Technology Data Exchange (ETDEWEB)
Yamada, Tsunetomo; Boissieu, Marc de [Tokyo University of Science, Noda (Japan). Dept. of Materials Science and Technology; Grenoble-INP, CNRS, UJF, St Martin d' Heres (France). Sciences et Ingeenierie des Materiaux et Procees; Garbarino, Gaston [European Synchrotron Radiation Facility (ESRF), Grenoble (France); Takakura, Hiroyuki [Hokkaido Univ., Sapporo (Japan). Div. of Applied Physics; Pay Gomez, Cesar [Uppsala Univ. (Sweden). Dept. of Chemistry; Tamura, Ryuji [Tokyo University of Science, Noda (Japan). Dept. of Materials Science and Technology
2014-04-01
The Zn{sub 6}Sc 1/1 cubic approximant to a quasicrystal has been studied in-situ at high pressures by single-crystal X-ray diffraction. This phase can be described as a bcc packing of Tsai-type icosahedral clusters whose center is occupied by a disordered Zn{sub 4} tetrahedron. At ambient pressure the Zn{sub 6}Sc undergoes a structural phase transition at 159 K to a monoclinic superstructure in which the Zn{sub 4} tetrahedra are orientationally ordered along the direction of the high-temperature bcc phase. In the pressure range up to 35 GPa, two new superstructures have been observed. The second phase corresponds to a four-fold pseudo cubic superstructure, i.e. a very large unit cell with a lattice parameter of about 5.5 nm. The resulting pressure-temperature phase diagram is different from that of Cd{sub 6}Yb, which was reported by Watanuki et al. (2006). (orig.)
Energy Technology Data Exchange (ETDEWEB)
Jiaxing, Cheng; Dongfa, Sheng [Southwest Forestry University, Yunnan (China)
2017-05-15
As an important supplement and development to crystallography, the applications about quasicrystal materials have played a core role in many fields, such as manufacturing and the space industry. Due to the sensitivity of quasicrystals to defects, the research on the fracture problem of quasicrystals has attracted a great deal of attention. We present a boundary collocation method to research fracture problems for a finite dimension rectangular one-dimensional hexagonal quasicrystal plate. Because mode I and mode II problems for one- dimensional hexagonal quasicrystals are like that for the classical elastic materials, only the anti-plane problem is discussed in this paper. The correctness of the present numerical method is verified through a comparison of the present results and the existing results. And then, the size effects on stress field, stress intensity factor and energy release rate are discussed in detail. The obtained results can provide valuable references for the fracture behavior of quasicrystals.
Hielscher, J.; Martinsons, M.; Schmiedeberg, M.; Kapfer, S. C.
2017-03-01
Phasons are additional degrees of freedom which occur in quasicrystals alongside the phonons known from conventional periodic crystals. The rearrangements of particles that are associated with a phason mode are hard to interpret in physical space. We reconstruct the quasicrystal structure by an embedding into extended higher-dimensional space, where phasons correspond to displacements perpendicular to the physical space. In dislocation-free decagonal colloidal quasicrystals annealed with Brownian dynamics simulations, we identify thermal phonon and phason modes. Finite phononic strain is pinned by phasonic excitations even after cooling down to zero temperature. For the phasonic displacements underlying the flip pattern, the reconstruction method gives an approximation within the limits of a multi-mode harmonic ansatz, and points to fundamental limitations of a harmonic picture for phasonic excitations in intrinsic colloidal quasicrystals.
Institute of Scientific and Technical Information of China (English)
童剑; 黄华; 袁广银; 丁文江
2011-01-01
Quasicrystal phase offers a good combination of strength and ductility due to the strong interface between the quasicrystal phase and the Mg-matrix. Hot compression tests of Mg-Zn-Al-(Y) based alloys reinforced with quasicrystal were performed on Gleeble-1500 thermal simulation machine at a constant deformation temperature of 230 ℃ and strain rates ranged from 0.0015 s-1 to 1.5 s-1. Microstructure evolution of hot-compressed Mg-Zn-Al-(Y) alloys and the relationship between flow stress and strain rate were studied. XRD and SAED results show that the microstructures of as-cast Mg-8Zn-4Al (ZA84) and Mg-8Zn-4Al-0.5Y (ZAY8405) are composed of icosahedral quasicrystal phase and a-Mg matrix. The quasicrystals in ZA84 and ZAY8405 alloys have a stoichiometric composition of Mg38Zn43Alig and Mg5iZn30Al19 respectively. Dynamic recrystalization (DRX) take place during hot compression and the flow stress increases when increasing the strain rate at a constant compression temperature, which can be represented by the Power Exponential Equation. Deformation twinning and dynamic recrystalization are easier to take place in ZAY8405 alloys due to the refined and dispersed quasicrystal phase with Y addition.%通过常规金属型铸造工艺制备准晶相增强的Mg-8Zn-4Al(ZA84)和Mg-8Zn-4Al-0.5Y(ZAY8405)合金,采用Gleeble-1500热模拟试验机在温度230℃和应变速率0.0015-1.5 s-1的条件下,对准晶增强的Mg-Zn-Al-(Y)合金的热压缩变形行为进行了研究.结果表明:ZA84和ZAY8405合金铸态组织主要由二十面体准晶和α-Mg所组成,Y的加入可进一步细化凝固过程中形成的准晶相；Mg-Zn-Al-(Y)合金热变形过程中合金发生典型的动态再结晶,流变应力随应变速率增大而增大,并可通过幂指数模型进行描述,应变速率变化对ZAY8405合金流变应力的影响更大；热变形过程中,准晶可促进Mg-Zn-Al-(Y)合金的动态再结晶,ZAY8405合金中弥散分布的细小准晶以及Y的加入更有
Dynamico, an Icosahedral Dynamical Core Designed for Consistency and Versatility
Dubos, T.
2014-12-01
The design of the icosahedral-hexagonal dynamical core DYNAMICO is presented. DYNAMICO solves the multi-layer rotating shallow-water equations, a compressible variant of the same equivalent to a discretization of the hydrostatic primitive equations (HPE) in a Lagrangian vertical coordinate, and the HPE in a hybrid mass-based vertical coordinate. In line with more general lines of thought known as physics-preserving discretizations and discrete differential geometry, kinematics and dynamics are separated as strictly as possible. This separation means that the transport of mass, scalars and potential temperature uses no information regarding the specific momentum equation being solved. This disregarded information includes the equation of state as well as any metric information, and is used only for certain terms of the momentum budget, written in Hamiltonian, vector-invariant form. The common Hamiltonian structure of the various equations of motion (Tort and Dubos, 2014 ; Dubos and Tort, 2014) is exploited to formulate energy-conserving spatial discretizations in a unified way. Furthermore most of the model code is common to the three sets of equations solved, making it easier to develop and validate each piece of the model separately. This design permits to consider several extensions in the near future, especially to deep-atmosphere, moist and non-hydrostatic equations. Representative academic three-dimensional benchmarks are run and analyzed, showing correctness of the model (Figure : time-zonal statistics from Held and Suarez (1994) simulations). Hopefully preliminary full-physics results will be presented as well. References : T. Dubos and M. Tort, "Equations of atmospheric motion in non-Eulerian vertical coordinates : vector-invariant form and Hamiltonian formulation", accepted by Mon. Wea. Rev. M. Tort and T. Dubos, "Usual approximations to the equations of atmospheric motion : a variational perspective" accepted by J. Atmos. Sci T. Dubos et al., "DYNAMICO
Dynamics and Geometry of Icosahedral Order in Liquid and Glassy Phases of Metallic Glasses
Directory of Open Access Journals (Sweden)
Masato Shimono
2015-07-01
Full Text Available The geometrical properties of the icosahedral ordered structure formed in liquid and glassy phases of metallic glasses are investigated by using molecular dynamics simulations. We investigate the Zr-Cu alloy system as well as a simple model for binary alloys, in which we can change the atomic size ratio between alloying components. In both cases, we found the same nature of icosahedral order in liquid and glassy phases. The icosahedral clusters are observed in liquid phases as well as in glassy phases. As the temperature approaches to the glass transition point Tg, the density of the clusters rapidly grows and the icosahedral clusters begin to connect to each other and form a medium-range network structure. By investigating the geometry of connection between clusters in the icosahedral network, we found that the dominant connecting pattern is the one sharing seven atoms which forms a pentagonal bicap with five-fold symmetry. From a geometrical point of view, we can understand the mechanism of the formation and growth of the icosahedral order by using the Regge calculus, which is originally employed to formulate a theory of gravity. The Regge calculus tells us that the distortion energy of the pentagonal bicap could be decreased by introducing an atomic size difference between alloying elements and that the icosahedral network would be stabilized by a considerably large atomic size difference.
Molecular Dynamics Simulation of Icosahedral Transformations in Solid Cu-Co Clusters
Institute of Scientific and Technical Information of China (English)
LI Guo-Jian; WANG Qiang; LIU Tie; LI Dong-Gang; LU Xiao; HE Ji-Cheng
2009-01-01
We study the icosahedral transformations of solid Cu-Co clusters with different initial configurations by using molecular dynamics with the embedded atom method.It is found that the formation of symmetric icosahedral cluster is strongly related to the atomic number and initial configuration.The transformation originates from the surface into the interior of the cluster and is a structural change which is rapid and diffusionless.The icosahedral clusters with any composition and configuration,such as core-shell or three-shell cluster,can be prepared by the means of solid-solid phase transition in bimetallic dusters.
Photonic band gap spectra in Octonacci metamaterial quasicrystals
Brandão, E. R.; Vasconcelos, M. S.; Albuquerque, E. L.; Fulco, U. L.
2017-02-01
In this work we study theoretically the photonic band gap spectra for a one-dimensional quasicrystal made up of SiO2 (layer A) and a metamaterial (layer B) organized following the Octonacci sequence, where its nth-stage Sn is given by the inflation rule Sn =Sn - 1Sn - 2Sn - 1 for n ≥ 3 , with initial conditions S1 = A and S2 = B . The metamaterial is characterized by a frequency dependent electric permittivity ε(ω) and magnetic permeability μ(ω) . The polariton dispersion relation is obtained analytically by employing a theoretical calculation based on a transfer-matrix approach. A quantitative analysis of the spectra is then discussed, stressing the distribution of the allowed photonic band widths for high generations of the Octonacci structure, which depict a self-similar scaling property behavior, with a power law depending on the common in-plane wavevector kx .
Omnidirectional bandgaps in Fibonacci quasicrystals containing single-negative materials.
Deng, Xin-Hua; Liu, Jiang-Tao; Huang, Jie-Hui; Zou, Liner; Liu, Nian-Hua
2010-02-10
The band structure and bandgaps of one-dimensional Fibonacci quasicrystals composed of epsilon-negative materials and mu-negative materials are studied. We show that an omnidirectional bandgap (OBG) exists in the Fibonacci structure. In contrast to the Bragg gaps, such an OBG is insensitive to the incident angle and the polarization of light, and the width and location of the OBG cease to change with increasing Fibonacci order, but vary with the thickness ratio of both components, and the OBG closes when the thickness ratio is equal to the golden ratio. Moreover, the general formulations of the higher and lower band edges of the OBG are obtained by the effective medium theory. These results could lead to further applications of Fibonacci structures.
Friction Anisotropy: A unique and intrinsic property of decagonal quasicrystals
Energy Technology Data Exchange (ETDEWEB)
Mulleregan, Alice; Park, Jeong Young; Salmeron, Miquel; Ogetree, D.F.; Jenks, C.J.; Thiel, P.A.; Brenner, J.; Dubois, J.M.
2008-06-25
We show that friction anisotropy is an intrinsic property of the atomic structure of Al-Ni-Co decagonal quasicrystals and not only of clean and well-ordered surfaces that can be prepared in vacuum [J.Y. Park et al., Science (2005)]. Friction anisotropy is manifested both in nanometer size contacts obtained with sharp atomic force microscope (AFM) tips as well as in macroscopic contacts produced in pin-on-disc tribometers. We show that the friction anisotropy, which is not observed when an amorphous oxide film covers the surface, is recovered when the film is removed due to wear. Equally important is the loss of the friction anisotropy when the quasicrystalline order is destroyed due to cumulative wear. These results reveal the intimate connection between the mechanical properties of these materials and their peculiar atomic structure.
Directory of Open Access Journals (Sweden)
Tatiana A. Demina
2016-07-01
Full Text Available Despite their high genomic diversity, all known viruses are structurally constrained to a limited number of virion morphotypes. One morphotype of viruses infecting bacteria, archaea, and eukaryotes is the tailless icosahedral morphotype with an internal membrane. Although it is considered an abundant morphotype in extreme environments, only seven such archaeal viruses are known. Here, we introduce Haloarcula californiae icosahedral virus 1 (HCIV-1, a halophilic euryarchaeal virus originating from salt crystals. HCIV-1 also retains its infectivity under low-salinity conditions, showing that it is able to adapt to environmental changes. The release of progeny virions resulting from cell lysis was evidenced by reduced cellular oxygen consumption, leakage of intracellular ATP, and binding of an indicator ion to ruptured cell membranes. The virion contains at least 12 different protein species, lipids selectively acquired from the host cell membrane, and a 31,314-bp-long linear double-stranded DNA (dsDNA. The overall genome organization and sequence show high similarity to the genomes of archaeal viruses in the Sphaerolipoviridae family. Phylogenetic analysis based on the major conserved components needed for virion assembly—the major capsid proteins and the packaging ATPase—placed HCIV-1 along with the alphasphaerolipoviruses in a distinct, well-supported clade. On the basis of its virion morphology and sequence similarities, most notably, those of its core virion components, we propose that HCIV-1 is a member of the PRD1-adenovirus structure-based lineage together with other sphaerolipoviruses. This addition to the lineage reinforces the notion of the ancient evolutionary links observed between the viruses and further highlights the limits of the choices found in nature for formation of a virion.
Controlled Magnetic Reversal and Frustration in Artificial Quasicrystals
Bhat, Vinayak
2014-03-01
Recent studies of ferromagnetic (FM) antidot arrays have been restricted to simple periodic lattices (square, triangular, etc.). We have fabricated artificial FM quasicrystals (AFQ), which are aperiodic antidot lattices that are self-similar, retain definite rotational symmetry, and consist of a multiply-connected network of permalloy film segments. We focus on Penrose P2 tilings (P2T) constructed from film segments of two lengths (d1 = 810 nm -1618 nm, d2 = 500 nm - 1 μ m), width W ~ 100 nm, and thickness t = 25 nm. Static and dynamic magnetizations were studied using DC magnetometry, broadband (BB) FMR, and micromagnetic simulations (MS). Reproducible ``knee'' anomalies observed in the hysteretic, low-field DC magnetization M(H,T) signal a series of abrupt transitions between ordered magnetization textures, concluding in a smooth evolution into a saturated state. Numerous FMR mode signatures quantitatively reproduce in opposite DC field sweeps in the near-saturated regime, which suggests pinning of the magnetization parallel to the AD edges and confinement of domain walls at P2T vertices control segment polarization and reversal. Novel ``asymmetric'' modes, defined by their presence on only one side of the field origin in a given sweep, are observed only in the reversal regime, and accompany knee anomalies in M(H,T). MS agree with experimental DC hysteresis loops and FMR spectra, and indicate that systematic control of magnetic reversal and domain wall motion can be achieved via tiling design, offering a new paradigm of magnonic quasicrystals. AFQ also behave as novel artificial spin ice systems that exhibit non-stochastic switching due to their aperiodicity and inequivalent pattern vertices. MS indicate pinned Dirac monopoles and confined magnetic avalanches exist in AFQ. Research supported by U.S. DoE Grant DE-FG02-97ER45653 and NSF Grant EPS-0814194.
Guo, Yiming; Stacey, Timothy E; Fredrickson, Daniel C
2014-05-19
The crystal structures of intermetallic phases offer a wealth of geometrical features (helices, multishelled clusters, and host-guest motifs) whose formation has yet to be explained or predicted by chemical theory. A recently developed extension of the acid-base concept to metallic systems, the μ3-acidity model, provides an avenue for developing this understanding for intermetallics formed from transition metals. In this Article, we illustrate how this approach can be used to understand one of the most striking geometrical entities to emerge in intermetallic chemistry, the Mackay cluster of icosahedral quasicrystals. We present μ3-acidity analyses, based on DFT-calibrated Hückel calculations, for a series of Sc-Ir intermetallics: ScIr (CsCl-type), Sc2Ir (Ti2Ni-type), Sc11Ir4, and the Mackay cluster containing phases Sc57Ir13 and Sc44Ir7. We begin by illustrating that a μ3-acidity model correctly predicts that each of these phases is stable relative to disproportionation into their neighboring compounds when a common set of Hückel parameters and d-orbital occupancies is used. Next, we explain these results by developing a relationship between the distance distribution of homoatomic contacts within an atom's coordination sphere and the μ3-neutralization it experiences. For a given average homoatomic distance, the role of heteroatomic contacts is higher when the distribution of homoatomic contacts is narrower. This effect is key to the strength of the acid-base neutralization of the Sc-rich phases, where the Sc atoms find a scarcity of Ir atoms from which to obtain neutralization. Under these circumstances, Sc-Ir contacts should be maximized, whereas the number and distance variations of the Sc-Sc contacts should be minimized. These expectations are borne out by the observed crystal structures. In particular, the Mackay clusters of Sc57Ir13 and Sc44Ir7, in which a central Ir atom is icosahedrally coordinated by a pentagonal dodecahedral array of face-sharing Sc
Hou, Peng-Fei; Chen, Bing-Jie; Zhang, Yang
2017-08-01
As a solid material between the crystal and the amorphous, the study on quasicrystals has become an important branch of condensed matter physics. Due to the special arrangement of atoms, quasicrystals own some desirable properties, such as low friction coefficient, low adhesion, high wear resistance and low porosity. Thus, quasicrystals are expected to be applied to the coating surfaces for engines, solar cells, nuclear fuel containers and heat converters. However, when the quasicrystals are used as coating material, it is very hard to simulate the coupling fields by the finite elements numerical methods because of its thin thickness and extreme stress gradient. This is the main reason why the structure of quasicrystal coating cannot be calculated accurately and stably by various numerical platform. A general solution method which can be used to solve this contact problem for a 1D hexagonal quasicrystal coating perfectly bonded to a transversely isotropic semi-infinite substrate under the point force is presented in this paper. The solutions of the Green's function under the distributed load can be obtained through the superposition principle. The simulation results show that this method is correct and effective, which has high calculation accuracy and fast convergence speed. The phonon-phason coupling field and elastic field in the coating and semi-infinite substrate will be derived based on the axisymmetric general solution, and the complicated coupling field of quasicrystals in coating contact space is explicitly presented in terms of elementary functions. In addition, the relationship between the coating thickness or external force and the stress component is also obtained to solve practical problems in engineering applications. The solutions presented not only bear theoretical merits, but also can serve as benchmarks to clarify various approximate methods.
Van Hove singularities of some icosahedral boron-rich solids by differential reflectivity spectra
Werheit, Helmut
2015-09-01
Differential reflectivity spectra of some icosahedral boron rich solids, β-rhombohedral boron, boron carbide and YB66-type crystals, were measured. The derivatives yield the van Hove singularities, which are compared with results obtained by other experimental methods.
Cooperative Jahn–Teller phase transition of icosahedral molecular units
Nasrollahi, Seyed H.; Vvedensky, Dimitri D.
2017-02-01
Non-linear molecules undergo distortions when the orbital degeneracy of the highest occupied level is lifted by the Jahn–Teller effect. If such molecules or clusters of atoms are coupled to one another, the system may experience a cooperative Jahn–Teller effect (CJTE). In this paper, we describe a model of how the CJTE leads to the crystallization of the disordered phase. The model Hamiltonian is based on a normal mode decomposition of the clusters in order to maintain the symmetry labels. We take account of the electron-strain and the electron-phonon couplings and, by displacing the coordinates of the oscillators, obtain a term that explicitly couples the Jahn–Teller centers, enabling us to perform a mean-field analysis. The calculation of the free energy then becomes straightforward, and obtaining phase diagrams in various regimes follows from the minimization of this free energy. The results show that the character of the phase transition may change from strong to weak first order and even to second-order, depending on the coupling to the vibrational modes. Taken together, these results may serve as a paradigm for crystallization near the transition temperature, where the atoms tend to form clusters of icosahedral symmetry.
PLANE ELASTICITY PROBLEM OF TWO-DIMENSIONAL OCTAGONAL QUASICRYSTALS AND CRACK PROBLEM
Institute of Scientific and Technical Information of China (English)
ZHOU WANG-MIN; FAN TIAN-YOU
2001-01-01
The plane elasticity theory of two-dimensional octagonal quasicrystals is developed in this paper. The plane elasticity problem of quasicrystals is reduced to a single higher-order partial differential equation by introducing a displacement function. As an example, the exact analytic solution of a Mode I Griffith crack in the material is obtained by using the Fourier transform and dual integral equations theory, then the displacement and stress fields, stress intensity factor and strain energy release rate can be calculated. The physical significance of the results relative to the phason and the difference between the mechanical behaviours of the crack problem in crystals and quasicrystals are figured out.These provide important information for studying the deformation and fracture of the new solid phase.
Evaluation of Fracture Toughness of Al-Cu-Fe-B Quasicrystal
Institute of Scientific and Technical Information of China (English)
ZHOU Xi-ying; LI Pei-yao; QIAN Shi-qiang
2003-01-01
Vickers indentation test,a simple method for the toughness determination,is used to test the fracture toughness of Al59Cu25.5Fe12.5B3 polycrystalline quasicrystal.According to the profiles of the indentation,the radial crack size and related equation,the microhardness Hv, Young's modulus E,cracking threshold,and fracture toughness have been evaluated.The results show that the Young's modulus of Al-Cu-Fe-B polycrystalline quasicrystal is evaluated as 134GPa,and the fracture toughness is about 1.36 MPa*m-1/2.For the Vickers indenter,the cracking threshold is in the range of 250MN-500MN.Moreover,the surface morphology of the indentations and the cracks are observed by means of Atomic Force Microscopy (AFM) and Scanning Electron Microscopy (SEM).The relationship between the microstructure of quasicrystal and crack initiation and propagation is discussed in detail.
Schmiedeberg, M.; Achim, C. V.; Hielscher, J.; Kapfer, S. C.; Löwen, H.
2017-07-01
We explore the growth of two-dimensional quasicrystals, i.e., aperiodic structures that possess long-range order, from two seeds at various distances and with different orientations by using dynamical phase-field crystal calculations. We compare the results to the growth of periodic crystals from two seeds. There, a domain border consisting of dislocations is observed in case of large distances between the seed and large angles between their orientation. Furthermore, a domain border is found if the seeds are placed at a distance that does not fit to the periodic lattice. In the case of the growth of quasicrystals, we only observe domain borders for large distances and different orientations. Note that all distances do inherently not match to a perfect domain wall-free quasicrystalline structure. Nevertheless, we find dislocation-free growth for all seeds at a small enough distance and for all seeds that approximately have the same orientation. In periodic structures, the stress that occurs due to incommensurate distances between the seeds results in phononic strain fields or, in the case of too large stresses, in dislocations. In contrast, in quasicrystals an additional phasonic strain field can occur and suppress dislocations. Phasons are additional degrees of freedom that are unique to quasicrystals. As a consequence, the additional phasonic strain field helps to distribute the stress and facilitates the growth of dislocation-free quasicrystals from multiple seeds. In contrast, in the periodic case the growth from multiple seeds most likely leads to a structure with multiple domains. Our work lays the theoretical foundations for growing perfect quasicrystals from different seeds and is therefore relevant for many applications.
TIME-HARMONIC DYNAMIC GREEN'S FUNCTIONS FOR ONE-DIMENSIONAL HEXAGONAL QUASICRYSTALS
Institute of Scientific and Technical Information of China (English)
Wang Xu
2005-01-01
Quasicrystals have additional phason degrees of freedom not found in conventional crystals. In this paper, we present an exact solution for time-harmonic dynamic Green's function of one-dimensional hexagonal quasicrystals with the Laue classes 6/mh and 6/mhmm. Through the introduction of two new functions ψ and ψ, the original problem is reduced to the determination of Green's functions for two independent Helmholtz equations. The explicit expressions of displacement and stress fields are presented and their asymptotic behaviors are discussed. The static Green's function can be obtained by letting the circular frequency approach zero.
Yue, Yang-Yang; Lu, Rong-er; Yang, Bo; Huang, Huang; Hong, Xu-Hao; Zhang, Chao; Qin, Yi-Qiang; Zhu, Yong-Yuan
2016-10-01
We take a theoretical investigation on the reciprocal property of a class of 2D nonlinear photonic quasicrystal proposed by Lifshitz et al. in PRL 95, 133901 (2005). Using the rectangular projection method, the analytical expression for the Fourier spectrum of the quasicrystal structure is obtained explicitly. It is interesting to find that the result has a similar form to the corresponding expression of the well-known 1D Fibonacci lattice. In addition, we predict a further extension of the result to higher dimensions. This work is of practical importance for the photonic device design in nonlinear optical conversion progresses.
Lekhnitskii’s formalism of one-dimensional quasicrystals and its application
Indian Academy of Sciences (India)
Yang Gao
2012-08-01
By generalizing the complex potential approach developed by Lekhnitskii, plane problems of one-dimensional quasicrystals are solved first by using an octet formalism for which there are four pairs of comple roots; The approach uses a representation of stresses and proceeds by integration of the expressions for deformations and application of the anisotropic constitutive law and the compatibility of displacements. To illustrate its utility, the generalized lekhnitskii's formalism is used to analyse the coupled phonon and phason fields in an infinite quasicrystal medium containing an elliptic rigid inclusion.
Glassy and icosahedral phases in rapidly solidified Ti-Zr-Hf-(Fe, Co orNi) alloys
Chen, N.; Louzguine-Luzgin, DV; Ranganathan, S; Inoue, A.
2005-01-01
The icosahedral quasicrystalline, amorphous plus crystalline and glassy phases were formed in $Ti_{40}Zr_{20}Hf_{20}(3d-LTM)_{20}$ alloys (3d-LTM = 3d late transition metals Fe, Co and Ni). The icosahedral phase formed in the melt-spun $Ti_{40}Zr_{20}Hf_{20}Fe_{20}$ alloy is metastable and the average size ofthe quasicrystalline icosahedral particles precipitated in the amorphous matrix is 5 nm. The metastable icosahedral phase transformed to a big-cubic fcc $Hf_{2}Fe$ phase with the grain si...
Lattice vibrations of the icosahedral solid. alpha. -boron
Energy Technology Data Exchange (ETDEWEB)
Beckel, C.L.; Yousaf, M.; Fuka, M.Z.; Raja, S.Y.; Lu, N. (Department of Physics and Astronomy, University of New Mexico, Albuquerque, New Mexico (USA))
1991-08-01
Crystalline {alpha}-boron consists of B{sub 12} icosahedra in a rhombohedral lattice of {ital R}{bar 3}{ital m} space-group symmetry. We here carry out a classical force-field analysis of the lattice vibrations. The {bold q}={bold 0} Brillouin-zone vibrations are treated as those of a {ital D}{sub 3{ital d}}-point-group-symmetry B{sub 12} cluster perturbed by intericosahedral crystalline forces; valence-force constants are fitted to account for Raman and ir spectral data. Two-centered intericosahedral bonds are found to be twice as strong as intraicosahedral bonds, while three-centered crystalline bonds are almost as strong as those within a B{sub 12} unit. The highest-frequency Raman line arises from the breathing mode, strongly perturbed by the two-centered interactions. The lowest-observed-frequency Raman line is attributed to B{sub 12} libration. As crystal-force-field strengths are turned up, noncrossing of frequencies is encountered; we, therefore, correlate {alpha}-crystal modes with {ital I}{sub {ital h}} regular-icosahedral and {ital D}{sub 3{ital d}} B{sub 12}-cluster modes through eigenvector expansions. Useful classical predictions are made of ir intensities for wave vector {bold q}={bold 0} modes by considering adjacent bond stretching; a prediction of Raman intensities in terms of bond polarizabilities appears to be of very limited value. The phonon analysis is extended from the Brillouin-zone center to the edges by introducing phase-angle differences along two distinct (one {ital C}{sub 3} and one {ital C}{sub 2}) rotational-symmetry axes. The acoustical-branch wave speeds are predicted to be 1.1{times}10{sup 6} and 0.38{times}10{sup 6} cm/sec for the {ital c}-direction longitudinal and transverse components, respectively.
Comparative Study of Non-Enveloped Icosahedral Viruses Size.
Nikitin, Nikolai; Trifonova, Ekaterina; Evtushenko, Evgeniy; Kirpichnikov, Mikhail; Atabekov, Joseph; Karpova, Olga
2015-01-01
Now, as before, transmission electron microscopy (TEM) is a widely used technique for the determination of virions size. In some studies, dynamic light scattering (DLS) has also been applied for this purpose. Data obtained by different authors and using different methods could vary significantly. The process of TEM sample preparation involves drying on the substrate, which can cause virions to undergo morphology changes. Therefore, other techniques should be used for measurements of virions size in liquid, (i.e. under conditions closer to native). DLS and nanoparticle tracking analysis (NTA) provide supplementary data about the virions hydrodynamic diameter and aggregation state in liquid. In contrast to DLS, NTA data have a higher resolution and also are less sensitive to minor admixtures. In the present work, the size of non-enveloped icosahedral viruses of different nature was analyzed by TEM, DLS and NTA: the viruses used were the encephalomyocarditis virus (animal virus), and cauliflower mosaic virus, brome mosaic virus and bean mild mosaic virus (plant viruses). The same, freshly purified, samples of each virus were used for analysis using the different techniques. The results were compared with earlier published data and description databases. DLS data about the hydrodynamic diameter of bean mild mosaic virus, and NTA data for all examined viruses, were obtained for the first time. For all virus samples, the values of size obtained by TEM were less than virions sizes determined by DLS and NTA. The contribution of the electrical double layer (EDL) in virions hydrodynamic diameter was evaluated. DLS and NTA data adjusted for EDL thickness were in better agreement with TEM results.
Comparative Study of Non-Enveloped Icosahedral Viruses Size.
Directory of Open Access Journals (Sweden)
Nikolai Nikitin
Full Text Available Now, as before, transmission electron microscopy (TEM is a widely used technique for the determination of virions size. In some studies, dynamic light scattering (DLS has also been applied for this purpose. Data obtained by different authors and using different methods could vary significantly. The process of TEM sample preparation involves drying on the substrate, which can cause virions to undergo morphology changes. Therefore, other techniques should be used for measurements of virions size in liquid, (i.e. under conditions closer to native. DLS and nanoparticle tracking analysis (NTA provide supplementary data about the virions hydrodynamic diameter and aggregation state in liquid. In contrast to DLS, NTA data have a higher resolution and also are less sensitive to minor admixtures. In the present work, the size of non-enveloped icosahedral viruses of different nature was analyzed by TEM, DLS and NTA: the viruses used were the encephalomyocarditis virus (animal virus, and cauliflower mosaic virus, brome mosaic virus and bean mild mosaic virus (plant viruses. The same, freshly purified, samples of each virus were used for analysis using the different techniques. The results were compared with earlier published data and description databases. DLS data about the hydrodynamic diameter of bean mild mosaic virus, and NTA data for all examined viruses, were obtained for the first time. For all virus samples, the values of size obtained by TEM were less than virions sizes determined by DLS and NTA. The contribution of the electrical double layer (EDL in virions hydrodynamic diameter was evaluated. DLS and NTA data adjusted for EDL thickness were in better agreement with TEM results.
2003-01-01
By investigating the properties of quasicrystals and quasicrystal-forming liquid alloys, we may determine the role of ordering of the liquid phase in the formation of quasicrystals, leading to a better fundamental understanding of both the quasicrystal and the liquid. A quasicrystal is solid characterized by a symmetric but non-periodic arrangement of atoms, usually in the form of an icosahedron (12 atoms, 20 triangular faces). It is theorized that the short-range order in liquids takes this same form. The degree of ordering depends on the temperature of the liquid, and affects many of the liquid s properties, including specific heat, viscosity, and electrical resistivity. The MSFC role in this project includes solidification studies, phase diagram determination, and thermophysical property measurements on the liquid quasicrystal-forming alloys, all by electrostatic levitation (ESL). The viscosity of liquid quasicrystal-forming alloys is measured by the oscillating drop method, both in the stable and undercooled liquid state. The specific heat of solid, undercooled liquid, and stable liquid are measured by the radiative cooling rate of the droplets.
Pattabhiraman, Harini; Dijkstra, Marjolein
2017-03-01
A two-dimensional dodecagonal quasicrystal was previously reported by Dotera et al (2014 Nature 506 208) in a system of particles interacting with a hard core of diameter σ and a repulsive square shoulder of diameter δ =1.40σ . In the current work, we examine the formation of this quasicrystal using bond orientational order parameters, correlation functions and tiling distributions. We find that this dodecagonal quasicrystal forms from a fluid phase. We further study the effect of the width of the repulsive shoulder by simulating the system over a range of values of δ. For the range of densities and temperatures considered, we observe the formation of the dodecagonal quasicrystal between δ =1.30σ and 1.44σ . We also study the effect of shape of the interaction potential by simulating the system using three other interaction potentials with two length scales, namely hard-core plus a linear ramp, modified exponential, or Buckingham (exp-6) potential. We observe the presence of the quasicrystal in all three systems. However, depending on the shape of the potential, the formation of the quasicrystal takes place at lower temperatures (or higher interaction strengths). Using free-energy calculations, we demonstrate that the quasicrystal is thermodynamically stable in the square-shoulder and linear-ramp system.
Phason-Strain Influence on Low-Temperature Specific Heat of the Decagonal Al-Ni-Co Quasicrystal
Institute of Scientific and Technical Information of China (English)
LI Cui-Lian; LIU You-Yan
2001-01-01
According to the quasicrystal continuum model and linear elasticity theory, based on the equivalence assumptionof phonons and phasons in quasicrystals, we have deduced five phase velocities of elastic wave propagating in the decagonal quasicrystals. By inserting these velocities into the specific heat expression, we have succeeded in explaining the experiment of specific heat performed on the single-grained decagonal AI-Ni-Co quasicrystalsat low temperature. Our results show that the contribution of the phason strain to the specific heat cannot beneglected at low temperature. Moreover, the phason-strain may be a main reason for the decagonal quasicrystalspossessing anisotropic thermal conductivity.
Non-stochastic switching and emergence of magnetic vortices in artificial quasicrystal spin ice
Energy Technology Data Exchange (ETDEWEB)
Bhat, V.S., E-mail: vinayak.bhat@uky.edu [Department of Physics and Astronomy, University of Kentucky, Lexington, KY 40506-0055 (United States); Farmer, B.; Smith, N.; Teipel, E.; Woods, J. [Department of Physics and Astronomy, University of Kentucky, Lexington, KY 40506-0055 (United States); Sklenar, J.; Ketterson, J.B. [Department of Physics and Astronomy, Northwestern University, Evanston, IL 60208-3112 (United States); Hastings, J.T. [Department of Electrical and Computer Engineering, University of Kentucky, Lexington, KY 40506-0055 (United States); De Long, L.E. [Department of Physics and Astronomy, University of Kentucky, Lexington, KY 40506-0055 (United States)
2014-08-15
Highlights: • We studied magnetic reversal in a fivefold rotational symmetric artificial quasicrystal spin ice. • Our experiments and simulations suggest the presence of non-stochastic switching in the quasicrystal. • Simulations reveal a strong connection between FM reversal and formation of vortex loops in the quasicrystal. • Our study shows that the magnetic reversal in the artificial quasicrystal is a collective phenomenon. - Abstract: Previous studies of artificial spin ice have been largely restricted to periodic dot lattices. Ferromagnetic switching of segments in an applied magnetic field is stochastic in periodic spin ice systems, which makes emergent phenomena, such as the formation of vortex loops, hard to control or predict. We fabricated finite, aperiodic Penrose P2 tilings as antidot lattices with fivefold rotational symmetry in permalloy thin films. Measurements of the field dependence of the static magnetization reveal reproducible knee anomalies whose number and form are temperature dependent, which suggests they mark cooperative rearrangements of the tiling magnetic texture. Our micromagnetic simulations of the P2 tiling are in good agreement with experimental magnetization data and exhibit non-stochastic magnetic switching of segments in applied field, and vortex loops that are stable over an extended field interval during magnetic reversal.
Fractal spectra in generalized Fibonacci one-dimensional magnonic quasicrystals
Energy Technology Data Exchange (ETDEWEB)
Costa, C.H.O. [Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio grande do Norte, 59072-970 Natal-RN (Brazil); Vasconcelos, M.S., E-mail: manoelvasconcelos@yahoo.com.br [Escola de Ciencias e Tecnologia, Universidade Federal do Rio grande do Norte, 59072-970 Natal-RN (Brazil); Barbosa, P.H.R.; Barbosa Filho, F.F. [Departamento de Fisica, Universidade Federal do Piaui, 64049-550 Teresina-Pi (Brazil)
2012-07-15
In this work we carry out a theoretical analysis of the spectra of magnons in quasiperiodic magnonic crystals arranged in accordance with generalized Fibonacci sequences in the exchange regime, by using a model based on a transfer-matrix method together random-phase approximation (RPA). The generalized Fibonacci sequences are characterized by an irrational parameter {sigma}(p,q), which rules the physical properties of the system. We discussed the magnonic fractal spectra for first three generalizations, i.e., silver, bronze and nickel mean. By varying the generation number, we have found that the fragmentation process of allowed bands makes possible the emergence of new allowed magnonic bulk bands in spectra regions that were magnonic band gaps before, such as which occurs in doped semiconductor devices. This interesting property arises in one-dimensional magnonic quasicrystals fabricated in accordance to quasiperiodic sequences, without the need to introduce some deferent atomic layer or defect in the system. We also make a qualitative and quantitative investigations on these magnonic spectra by analyzing the distribution and magnitude of allowed bulk bands in function of the generalized Fibonacci number F{sub n} and as well as how they scale as a function of the number of generations of the sequences, respectively. - Highlights: Black-Right-Pointing-Pointer Quasiperiodic magnonic crystals are arranged in accordance with the generalized Fibonacci sequence. Black-Right-Pointing-Pointer Heisenberg model in exchange regime is applied. Black-Right-Pointing-Pointer We use a theoretical model based on a transfer-matrix method together random-phase approximation. Black-Right-Pointing-Pointer Fractal spectra are characterized. Black-Right-Pointing-Pointer We analyze the distribution of allowed bulk bands in function of the generalized Fibonacci number.
Institute of Scientific and Technical Information of China (English)
Xiaowu Li; Hongrong Liu; Lingpeng Cheng
2016-01-01
Although near-atomic resolutions have been routinely achieved for structural determination of many icosahedral viral capsids,structures of genomes and associated proteins within the capsids are still less characterized because the genome information is overlapped by the highly symmetric capsid information in the virus particle images.We recently developed a software package for symmetry-mismatch structural reconstruction and determined the structures of the genome and RNA polymerases within an icosahedral virus for the first time.Here,we describe the protocol used for this structural determination,which may facilitate structural biologists in investigating the structures of viral genome and associated proteins.
Analytical solutions for some defect problems in 1D hexagonal and 2D octagonal quasicrystals
Indian Academy of Sciences (India)
X Wang; E Pan
2008-05-01
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 6. A general solution is derived in terms of two functions 1, 2, which satisfy wave equations, and another harmonic function 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.
Hydrogen absorption and structural analysis of TiZrNiV quasicrystals.
Lee, Sang-Hwa; Jo, Youngsoo; Kim, Jaeyong
2014-12-01
Ti-based quasicrystals are known to store a high capacity of hydrogen exceeding the density of liquid hydrogen. Because TiZrNi quasicrystals contain a large number of tetrahedral sites formed with Ti and Zr atoms that are chemically favorable to hydrogen, these materials retain strong advantages for hydrogen storage applications in structurally and chemically. In fact, TiZrNi quasicrystals are known to absorb hydrogen maximum of the hydrogen to host metal ratio (H/M) value of near 2.0. The critical disadvantage, however, is that the equilibrium vapor pressure of hydrogen is very low (less than 1 Torr). To overcome this engineering drawback, we added a small amount of vanadium (V) in Ti(53-x)Zr27Ni20V(x), alloys (where x = 0 to 15) and rapidly quenched the molten ingots to form quasicrystals, and investigated the effects of V in terms of changes of structure, the H/M values, and an equilibrium vapor pressure of hydrogen. As the results, an equilibrium vapor pressure significantly increased from 0.84 to 2.16 Torr while the maximum H/M value decreased from 1.32 to 1.11 as increasing x = 0 to 8. After hydrogenation, the main peaks shifted evenly to the lower angle of 20 in X-ray diffraction patterns with uniform expansion of the quasilattice constants which demonstrates that hydrogen atoms homogeneously diffused into the samples. A Laves phase starts to form at x = 13 and the samples completely transformed to the phase at x = 15 suggesting the similarity between the quasicrystal and the Laves phase.
Analytical solutions for some defect problems in 1D hexagonal and 2D octagonal quasicrystals
Wang, X.; Pan, E.
2008-05-01
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 \\varphi_1, \\varphi_2, which satisfy wave equations, and another harmonic function \\varphi_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.
Nakayama, Kei; Mizutani, Akito; Koyama, Yasumasa
2016-11-01
In the Al-Co-Cu alloy system, both the decagonal quasicrystal with the space group of Poverline{10}m2 and its approximant Al13Co4 phase with monoclinic Cm symmetry are present around 20 at. % Co-10 at. % Cu. In this study, we examined the crystallographic features of prepared Al-(30 - x) at. % Co-x at. % Cu samples mainly by transmission electron microscopy in order to make clear the crystallographic relation between the decagonal quasicrystal and the monoclinic Al13Co4 structure. The results revealed a coexistence state consisting of decagonal quasicrystal and approximant Al13Co4 regions in Al-20 at. % Co-10 at. % Cu alloy samples. With the help of the coexistence state, the orientation relationship was established between the monoclinic Al13Co4 structure and the decagonal quasicrystal. In the determined relationship, the crystallographic axis in the quasicrystal was found to be parallel to the normal direction of the (010)m plane in the Al13Co4 structure, where the subscript m denotes the monoclinic system. Based on data obtained experimentally, the state stability of the decagonal quasicrystal was also examined in terms of the Hume-Rothery (HR) mechanism on the basis of the nearly-free-electron approximation. It was found that a model based on the HR mechanism could explain the crystallographic features such as electron diffraction patterns and atomic arrangements found in the decagonal quasicrystal. In other words, the HR mechanism is most likely appropriate for the stability of the decagonal quasicrystal in the Al-Co-Cu alloy system.
Green's functions for infinite bi-material planes of cubic quasicrystals with imperfect interface
Energy Technology Data Exchange (ETDEWEB)
Gao Yang, E-mail: gaoyangg@gmail.co [Institute of Mechanics, University of Kassel, Kassel D-34125 (Germany); Ricoeur, Andreas [Institute of Mechanics, University of Kassel, Kassel D-34125 (Germany)
2010-09-20
The problem of an infinite plane which is composed of two half-planes with different cubic quasicrystal materials subjected to line phonon and phason forces is investigated. By virtue of the general solution of cubic quasicrystals, a series of displacement functions is adopted to obtain Green's functions in the closed form. For the bonding along the bi-material interface three different models account for different coupling conditions.
Institute of Scientific and Technical Information of China (English)
刘官厅; 范天佑
2003-01-01
The complex method of the plane elasticity in 2D quasicrystal with point group 10 mm tenfold rotational symmetry is established. First displacement potential function in the quasicrystal is represented by four analytic functions. Then by utilizing the properties of analytic function and through a great deal of derivation, the complex representations of stresses and displacements components of phonon fields and phason fields in the quasicrystal are given, which are the theoretical foundation for this method. From this theory, and by the help of conformal transformations in the theory of complex function, the problems of elliptic hole in the quasicrystal are solved. Its special cases are the solutions of well-known crack problem. Meanwhile, the results show that even if under the self-counterbalance force in the quasicrystal plane with elliptic hole, the stress components of phonon fields are also related to material constants of the quasicrystal when the phonon fields and phason fields are coupled, which is another distinctive difference from the properties of classical elastic theory. Besides, the present work is generalization and application of the complex method in the classical elastic theory established by Muskhelishvili to 2D quasicrystal. As in the classical elastic theory, if only conformal transformation from the quasicrystal plane to unit circle is found, any holey and crack problem in the quasicrystal plane could be solved.
Direct computation of two-phase icosahedral equilibria of lipid bilayer vesicles
Zhao, Siming; Healey, Timothy; Li, Qingdu
2017-02-01
Correctly formulated continuum models for lipid-bilayer membranes present a significant challenge to computational mechanics. In particular, the mid-surface behavior is that of a 2-dimensional fluid, while the membrane resists bending much like an elastic shell. Here we consider a well-known Helfrich-Cahn-Hilliard model for two-phase lipid-bilayer vesicles, incorporating mid-surface fluidity, curvature elasticity and a phase field. We present a systematic approach to the direct computation of vesical configurations possessing icosahedral symmetry, which have been observed in experiment and whose mathematical existence has recently been established. We first introduce a radial-graph formulation to overcome the difficulties associated with fluidity within a conventional Lagrangian description. We use the so-called subdivision surface finite element method combined with an icosahedral-symmetric mesh. The resulting discrete equations are well-conditioned and inherit equivariance properties under a representation of the icosahedral group. We use group-theoretic methods to obtain a reduced problem that captures all icosahedral-symmetric solutions of the full problem. Finally we explore the behavior of our reduced model, varying numerous physical parameters present in the mathematical model.
Demina, Tatiana A; Pietilä, Maija K; Svirskaitė, Julija; Ravantti, Janne J; Atanasova, Nina S; Bamford, Dennis H; Oksanen, Hanna M
2017-02-18
Members of the virus family Sphaerolipoviridae include both archaeal viruses and bacteriophages that possess a tailless icosahedral capsid with an internal membrane. The genera Alpha- and Betasphaerolipovirus comprise viruses that infect halophilic euryarchaea, whereas viruses of thermophilic Thermus bacteria belong to the genus Gammasphaerolipovirus. Both sequence-based and structural clustering of the major capsid proteins and ATPases of sphaerolipoviruses yield three distinct clades corresponding to these three genera. Conserved virion architectural principles observed in sphaerolipoviruses suggest that these viruses belong to the PRD1-adenovirus structural lineage. Here we focus on archaeal alphasphaerolipoviruses and their related putative proviruses. The highest sequence similarities among alphasphaerolipoviruses are observed in the core structural elements of their virions: the two major capsid proteins, the major membrane protein, and a putative packaging ATPase. A recently described tailless icosahedral haloarchaeal virus, Haloarcula californiae icosahedral virus 1 (HCIV-1), has a double-stranded DNA genome and an internal membrane lining the capsid. HCIV-1 shares significant similarities with the other tailless icosahedral internal membrane-containing haloarchaeal viruses of the family Sphaerolipoviridae. The proposal to include a new virus species, Haloarcula virus HCIV1, into the genus Alphasphaerolipovirus was submitted to the International Committee on Taxonomy of Viruses (ICTV) in 2016.
Harmonic response of multilayered one-dimensional quasicrystal plates subjected to patch loading
Waksmanski, Natalie; Pan, Ernian; Yang, Lian-Zhi; Gao, Yang
2016-08-01
Dynamic analyses of a multilayered one-dimensional quasicrystal plate subjected to a patch harmonic loading with simply supported lateral boundary conditions are presented. The pseudo-Stroh formulation and propagator matrix method are used to obtain the exact three-dimensional response of the plate. In order to avoid resonance, the frequency of the patch loading is chosen away from the natural frequencies by introducing a small imaginary part. The patch loading is expressed in the form of a double Fourier series expansion. Comprehensive numerical results are shown for a sandwich plate with two different stacking sequences. The results reveal the influence of layering, loading area, phonon-phason coupling coefficient and input frequency. This work is the first step towards understanding quasicrystals under intricate loading conditions such as indentation and impact, and the exact closed-form solution can serve as a reference in convergence studies of other numerical methods and for verification of existing or future plate theories.
Brajuskovic, V.; Barrows, F.; Phatak, C.; Petford-Long, A. K.
2016-10-01
Artificial spin ice lattices have emerged as model systems for studying magnetic frustration in recent years. Most work to date has looked at periodic artificial spin ice lattices. In this paper, we observe frustration effects in quasicrystal artificial spin ice lattices that lack translational symmetry and contain vertices with different numbers of interacting elements. We find that as the lattice state changes following demagnetizing and annealing, specific vertex motifs retain low-energy configurations, which excites other motifs into higher energy configurations. Additionally, we find that unlike the magnetization reversal process for periodic artificial spin ice lattices, which occurs through 1D avalanches, quasicrystal lattices undergo reversal through a dendritic 2D avalanche mechanism.
Multiple quasicrystal approximants with the same lattice parameters in Al-Cr-Fe-Si alloys
He, Zhanbing; Li, Hua; Ma, Haikun; Li, Guowu
2017-01-01
By means of atomic-resolution high-angle annular dark-field scanning transmission electron microscopy, we found three types of giant approximants of decagonal quasicrystal in Al-Cr-Fe-Si alloys, where each type contains several structural variants possessing the same lattice parameters but different crystal structures. The projected structures of these approximants along the pseudo-tenfold direction were described using substructural blocks. Furthermore, the structural relationship and the plane crystallographic groups in the (a, c) plan of these structural variants was also discussed. The diversity of quasicrystal approximants with the same lattice parameters was shown to be closely related to the variety of shield-like tiles and their tiling patterns. PMID:28084405
Direct Preparation of Nano-Quasicrystals via a Water-Cooled Wedge-Shaped Copper Mould
Directory of Open Access Journals (Sweden)
Zhifeng Wang
2012-01-01
Full Text Available We have successfully synthesized multicomponent Mg-based nano-quasicrystals (nano-QCs through a simple route by using a water-cooled wedge-shaped copper mould. Nanoscale QCs are prepared directly on tip of wedge-shaped castings. The further study shows that nano-QCs in the Mg71Zn26Y2Cu1 alloy show well microhardness of greater than HV450. Electrochemical properties of three kinds of quasicrystal alloys are investigated in simulated seawater. The Mg71Zn26Y2Cu1 nano-QC alloy presents the best corrosion resistance in this study for the formation of well-distributed nano-QC phases (1~5 nm and polygonal Mg2(Cu,Y nanophases (40~50 nm.
Growth of High-Quality Decagonal Al-Cu-Co Quasicrystals from Ternary Melt
Institute of Scientific and Technical Information of China (English)
FAN Zhen-Jun; PAN Feng; ZHANG Dian-Lin
2009-01-01
By changing the initial elements, we obtain high-quality samples of A1-Cu-Co decagonal quasicrystals with a wide range of composition. The sizes of the samples are typically several centimetres in length and 2-3mm in diameter. These samples are identified to be decagonal single grains by powder x-ray diffraction method, and the composition is homogeneous confirmed by EDX and chemical method.
Wavelets centered on a knot sequence: piecewise polynomial wavelets on a quasi-crystal lattice
Atkinson, Bruce W; Geronimo, Jeffrey S; Hardin, Douglas P
2011-01-01
We develop a general notion of orthogonal wavelets `centered' on an irregular knot sequence. We present two families of orthogonal wavelets that are continuous and piecewise polynomial. As an application, we construct continuous, piecewise quadratic, orthogonal wavelet bases on the quasi-crystal lattice consisting of the $\\tau$-integers where $\\tau$ is the golden-mean. The resulting spaces then generate a multiresolution analysis of $L^2(\\mathbf{R})$ with scaling factor $\\tau$.
Analytical models of icosahedral shells for 3D optical imaging of viruses
Jafarpour, Aliakbar
2014-01-01
A modulated icosahedral shell with an inclusion is a concise description of many viruses, including recently-discovered large double-stranded DNA ones. Many X-ray scattering patterns of such viruses show major polygonal fringes, which can be reproduced in image reconstruction with a homogeneous icosahedral shell. A key question regarding a low-resolution reconstruction is how to introduce further changes to the 3D profile in an efficient way with only a few parameters. Here, we derive and compile different analytical models of such an object with consideration of practical optical setups and typical structures of such viruses. The benefits of such models include 1) inherent filtering and suppressing different numerical errors of a discrete grid, 2) providing a concise and meaningful set of descriptors for feature extraction in high-throughput classification/sorting and higher-resolution cumulative reconstructions, 3) disentangling (physical) resolution from (numerical) discretization step and having a vector ...
Dynamics of Icosahedral Viruses: What Does Viral Tiling Theory Teach Us?
Directory of Open Access Journals (Sweden)
Kasper Peeters
2008-01-01
Full Text Available We present a top-down approach to the study of the dynamics of icosahedral virus capsids, in which each protein is approximated by a point mass. Although this represents a rather crude coarse-graining, we argue that it highlights several generic features of vibrational spectra which have been overlooked so far. We furthermore discuss the consequences of approximate inversion symmetry as well as the role played by viral tiling theory in the study of virus capsid vibrations.
Institute of Scientific and Technical Information of China (English)
范天佑; 郭玉翠
1997-01-01
The mathematical theory of elasticity for planar pentagonal quasicrystals is developed and some analytic solutions for a class of mixed boundary-value problems (corresponding to a Griffith crack) of the theory are offered.An alternate procedure and a direct integral approach are proposed.Some analytical solutions are constructed and the stress and displacement fields of a Griffith crack in the quasicrystals are determined.A basis for further studying the mechanical behavior of the material related to planar defects is provided.
Institute of Scientific and Technical Information of China (English)
GUO Jun-hong; LIU Guan-ting
2008-01-01
By means of the complex variable function method and the technique of conformal mapping,the anti-plane shear problem of an elliptic hole with two straight cracks in one-dimensional hexagonal quasicrystals is investigated.The solution of the stress intensity factor(SIF)for mode III problem has been found.Under the condition of limitation,both the known results and the SIF solution at the crack tip of a circular hole with two straight cracks and cross crack in one-dimensional hexagonal quasicrystals can be obtained.
Bloch-like surface waves in Fibonacci quasi-crystals and Thue-Morse aperiodic dielectric multilayers
Koju, Vijay; Robertson, William M.
2016-09-01
Bloch surface waves (BSWs) in periodic dielectric multilayer structures with surface defect have been extensively studied. However, it has recently been recognized that quasi-crystals and aperiodic dielectric multilayers also support Bloch-like surface waves (BLSWs). In this work, we numerically show the existence of BLSWs in Fibonacci quasi-crystals and Thue-Morse aperiodic dielectric multilayers using the prism coupling technique. We compare the surface field enhancement and penetration depth of BLSWs in these structures with that of BSWs in their periodic counterparts.
Growth morphologies of decagonal quasicrystal in highly undercooled Al72Ni12Co16 alloy melt
Institute of Scientific and Technical Information of China (English)
刘新宝; 杨根仓; 樊建锋; 王锦程; 宋广生
2002-01-01
The electromagnetic melting and cyclic superheating method was applied to undercool the Al72Ni12Co16 alloy melt, and a maximum undercooling, 180K was obtained. Growth morphologies were characterized by using optical microscopy, scanning electron microscope(SEM) and transmission microscopy(TEM). The microstructural morphologies indicate that a continuous growth mode of D-phase along the periodic orientation of ten-fold axis is preferred at large undercoolings. According to the Toner's step growth mode of quasicrystal, the preferred continuous growth along the periodic orientation of ten-fold axis is caused by the loss of potential barrier for nucleating steps along this direction.
Topological properties of Fibonacci quasicrystals : A scattering analysis of Chern numbers
Levy, E; Fisher, A; Akkermans, E
2015-01-01
We report on a study of topological properties of Fibonacci quasicrystals. Chern numbers which label the dense set of spectral gaps, are shown to result from the underlying palindromic symmetry. Topological and spectral features are related to the two independent phases of the scattering matrix: the total phase shift describing the frequency spectrum and the chiral phase sensitive to topological features. Conveniently designed gap modes with spectral properties directly related to the Chern numbers allow to scan these phases. An effective topological Fabry-Perot cavity is presented.
Generation of terahertz hollow beams by a photonic quasi-crystal flat lens
Feng, Bo; Liu, Exian; Wang, Ziming; Cai, Weicheng; Liu, Hongfei; Wang, Shuo; Liang, Taiyuan; Xiao, Wei; Liu, Jianjun
2016-06-01
We have designed a decagonal photonic quasi-crystal (PQC) flat lens, which turns an incident terahertz (THz) plane wave into a hollow beam easily and flexibly. The features of the THz hollow beam can be controlled by varying the parameters of a point defect in the center of the lens, i.e., the PQC flat lens can be used as a flexible tool for THz optical captivity or optical tweezer. The results showing that an airy disk, whose mean beam width is similar to the incident wavelength and power-in-the-bucket (PIB) is more than 96%, can be generated in the far field.
Gardiner, John
2012-09-01
There is considerable debate over whether plants are conscious and this, indeed, is an important question. Here I look at developments in neuroscience, physics and mathematics that may impact on this question. Two major concomitants of consciousness in animals are microtubule function and electrical gamma wave synchrony. Both these factors may also play a role in plant consciousness. I show that plants possess aperiodic quasicrystal structures composed of ribosomes that may enable quantum computing, which has been suggested to lie at the core of animal consciousness. Finally I look at whether a microtubule fractal suggests that electric current plays a part in conventional neurocomputing processes in plants.
A 3-D Finite-Volume Non-hydrostatic Icosahedral Model (NIM)
Lee, Jin
2014-05-01
The Nonhydrostatic Icosahedral Model (NIM) formulates the latest numerical innovation of the three-dimensional finite-volume control volume on the quasi-uniform icosahedral grid suitable for ultra-high resolution simulations. NIM's modeling goal is to improve numerical accuracy for weather and climate simulations as well as to utilize the state-of-art computing architecture such as massive parallel CPUs and GPUs to deliver routine high-resolution forecasts in timely manner. NIM dynamic corel innovations include: * A local coordinate system remapped spherical surface to plane for numerical accuracy (Lee and MacDonald, 2009), * Grid points in a table-driven horizontal loop that allow any horizontal point sequence (A.E. MacDonald, et al., 2010), * Flux-Corrected Transport formulated on finite-volume operators to maintain conservative positive definite transport (J.-L, Lee, ET. Al., 2010), *Icosahedral grid optimization (Wang and Lee, 2011), * All differentials evaluated as three-dimensional finite-volume integrals around the control volume. The three-dimensional finite-volume solver in NIM is designed to improve pressure gradient calculation and orographic precipitation over complex terrain. NIM dynamical core has been successfully verified with various non-hydrostatic benchmark test cases such as internal gravity wave, and mountain waves in Dynamical Cores Model Inter-comparisons Projects (DCMIP). Physical parameterizations suitable for NWP are incorporated into NIM dynamical core and successfully tested with multimonth aqua-planet simulations. Recently, NIM has started real data simulations using GFS initial conditions. Results from the idealized tests as well as real-data simulations will be shown in the conference.
3 nj-symbols and harmonic superposition coefficients: an icosahedral abacus
Aquilanti, Vincenzo; Coletti, Cecilia
2001-08-01
Angular momentum recoupling coefficients of angular momentum theory and matrix elements for basis set transformation of hyperspherical harmonics enjoy properties and sum rules crucial for applications but complicated without the guidance of graphical techniques. These coefficients being related to Racah's polynomials, the graphs also apply to polynomials of the hypergeometric family, their q-analogues and their `elliptic' extensions. A useful `abacus' exploiting the connections with presentations of icosahedral and related symmetries is introduced. Particular and limiting cases, such as those of the semiclassical type, allow a unified view of properties of angular and hyperangular momentum algebra, including relationships among vector coupling coefficients and rotation matrix elements.
Ahne, W; Schlotfeldt, H J; Thomsen, I
1989-07-01
An icosahedral cytoplasmic deoxyvirus has been isolated from moribund sheatfish (Silurus glanis) fry of a commercial warm water recirculation aquaculture unit with cumulative mortalities of up to 100%. The agent replicated in BF-2 and in FHM cells at 20-30 degrees C producing cytoplasmatic inclusion bodies followed by lysis of the cells. The DNA containing virus proved to be labile to chloroform. Infected BF-2 cells revealed hexagonal particles in the cytoplasm measuring about 125-135 nm in diameter. The virus consisted of a central electron-dense core and a electron-translucent zone. The isolate shares characteristics with the Iridoviridae.
Institute of Scientific and Technical Information of China (English)
LI An-yong
2004-01-01
A new method based on angular momentum theory was proposed to construct the basis functions of the irreducible representations(IRs) of point groups. The transformation coefficients, i. e. , coefficients S, are the components of the eigenvectors of some Hermitian matrices, and can be made as real numbers for all pure rotation point groups. The general formula for coefficient S was deduced, and applied to constructing the basis functions of single-valued irreducible representations of icosahedral group from the spherical harmonics with angular momentum j≤7.
High Pressure X-ray Diffraction Study on Icosahedral Boron Arsenide (B12As2)
Energy Technology Data Exchange (ETDEWEB)
J Wu; H Zhu; D Hou; C Ji; C Whiteley; J Edgar; Y Ma
2011-12-31
The high pressure properties of icosahedral boron arsenide (B12As2) were studied by in situ X-ray diffraction measurements at pressures up to 25.5 GPa at room temperature. B12As2 retains its rhombohedral structure; no phase transition was observed in the pressure range. The bulk modulus was determined to be 216 GPa with the pressure derivative 2.2. Anisotropy was observed in the compressibility of B12As2-c-axis was 16.2% more compressible than a-axis. The boron icosahedron plays a dominant role in the compressibility of boron-rich compounds.
The atomic parameter model for the fifth and sixth transition metal quasicrystal alloys (Mc=0.5)
Institute of Scientific and Technical Information of China (English)
LIAO ShuZhi; GUI XuChun; ZHANG Chun; PENG HaoJun; XIE HaoWen; OUYANG YiFang; ZHANG BangWei
2009-01-01
The forming ability of quasicrystal phase has a relationship with the atomic bond factors based on differences in atom size and electron factors.Usually,those factors or their combination are used to describe the forming ability,stability of alloys,etc.In this paper,the quasicrystal alloy forming abilities for the fifth and sixth transition metals (Y,Zr,Nb,Mo,Ru,Rh,Pd and La,Hf,Ta,W,Re,Os,Ir,Pt) based alloys have been studied by the size factor and the atomic parametric function.It has been found that an ellipse curve can be used to separate the quasicrystal formed area from the informed area in the size factor and atomic parameters functional graph.The ellipse curve can be defined by an equation(x-m)2/c2+(y-n)2/d2=1.The overall reliabilities for the model are up to 97.4% and 95.5% for the fifth and the sixth transition metals based quasicrystal alloys,respectively.Also,the ellipse parameters m,n,c and d can be paraphrased by some appropriate parameters for each host metal.
The atomic parameter model for the fifth and sixth transition metal quasicrystal alloys(Mc=0.5)
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
The forming ability of quasicrystal phase has a relationship with the atomic bond factors based on differences in atom size and electron factors.Usually,those factors or their combination are used to describe the forming ability,stability of alloys,etc.In this paper,the quasicrystal alloy forming abilities for the fifth and sixth transition metals(Y,Zr,Nb,Mo,Ru,Rh,Pd and La,Hf,Ta,W,Re,Os,Ir,Pt) based alloys have been studied by the size factor and the atomic parametric function.It has been found that an ellipse curve can be used to separate the quasicrystal formed area from the informed area in the size factor and atomic parameters functional graph.The ellipse curve can be defined by an equation(x-m)2/c2+(y?n)2/d2=1.The overall reliabilities for the model are up to 97.4% and 95.5% for the fifth and the sixth transition metals based quasicrystal alloys,respectively.Also,the ellipse parameters m,n,c and d can be paraphrased by some appropriate parameters for each host metal.
Geometry induced sequence of nanoscale Frank–Kasper and quasicrystal mesophases in giant surfactants
Energy Technology Data Exchange (ETDEWEB)
Yue, Kan; Huang, Mingjun; Marson, Ryan L.; He, Jinlin; Huang, Jiahao; Zhou, Zhe; Wang, Jing; Liu, Chang; Yan, Xuesheng; Wu, Kan; Guo, Zaihong; Liu, Hao; Zhang, Wei; Ni, Peihong; Wesdemiotis, Chrys; Zhang, Wen-Bin; Glotzer, Sharon C.; Cheng, Stephen Z.D. (Akron); (Soochow); (Michigan)
2016-11-28
Frank–Kasper (F-K) and quasicrystal phases were originally identified in metal alloys and only sporadically reported in soft materials. These unconventional sphere-packing schemes open up possibilities to design materials with different properties. The challenge in soft materials is how to correlate complex phases built from spheres with the tunable parameters of chemical composition and molecular architecture. Here, we report a complete sequence of various highly ordered mesophases by the self-assembly of specifically designed and synthesized giant surfactants, which are conjugates of hydrophilic polyhedral oligomeric silsesquioxane cages tethered with hydrophobic polystyrene tails. We show that the occurrence of these mesophases results from nanophase separation between the heads and tails and thus is critically dependent on molecular geometry. Variations in molecular geometry achieved by changing the number of tails from one to four not only shift compositional phase boundaries but also stabilize F-K and quasicrystal phases in regions where simple phases of spheroidal micelles are typically observed. These complex self-assembled nanostructures have been identified by combining X-ray scattering techniques and real-space electron microscopy images. Brownian dynamics simulations based on a simplified molecular model confirm the architecture-induced sequence of phases. Our results demonstrate the critical role of molecular architecture in dictating the formation of supramolecular crystals with “soft” spheroidal motifs and provide guidelines to the design of unconventional self-assembled nanostructures.
NMR charaterization of the pseudogap at the Fermi level in Quasicrystals
Tang, X.-P.; Wonnell, S. K.; Hill, E. A.; Wu, Y.; Poon, S. J.
1996-11-01
The electronic properties of quasicrystals and their crystalline approximants have been studied by ^27Al nuclear magnetic resonance. An anomalous temperature dependence of the spin-lattice relaxation rate (T_1-1), T_1-1 ~ T^2, was observed in a broad temperature range in i-AlCuFe, R-AlCuFe, i-AlCuRu, i-AlPdRe, and α-AlMnSi. This temperature dependence can be explained by the presence of a pseudogap described by g(E) ~ |E-E_F|^1/2. This type of density-of-state was predicted by a recent theoretical calculation(C. Janot et. al., Phys. Rev. Lett. 72, 1674(1994)) and also was indicated by a recent photonemission measurement (X. Wu et. al., Phys. Rev. Lett. 75, 4540(1995)) in i-AlPdMn. Our NMR results gave the first experimental evidence that this special electronic density-of-state is a common feature in quasicrystals. For all these samples, reasonable width of the pseudogap has been obtained from the temperature dependence of the spin-lattice relaxation rate. A weak temperature dependence of the Knight shift K ~ T^1/2, as a result of g(E) ~ |E-E_F|^1/2 is also consistent with our ^27Al measurements.
An NMR Evidence of Sharp Features in the Pseudogap of Quasicrystals
Tang, X.-P.; Wonnell, S. K.; Hill, E. A.; Wu, Y.; Poon, S. J.
1997-03-01
The electronic properties of the quasicrystals have been studied by ^27Al, ^63Cu and ^65Cu NMR. The nuclear spin- lattice relaxation rate was found to obey a universal T^2 temperature dependence over a wide temperature range (90K-500K) in quasicrystalline i-AlCuRu, i-AlCuFe, i-AlPdRe and crystalline approximant α-AlMnSi. The relaxation mechanism was proven to be electronic in origin. This unconventional temperature dependence is a clear evidence of a sharp feature in the electronic density-of-state (DOS) near the Fermi level E_F, N(E)=N_0[1+(|E-E_F|/Δ)^1/2]. A weak temperature dependence of the Knight shift K ∝ T^1/2, as a result of this type of DOS was also observed. Such DOS was expected for a Van Hove-type singularity as well as theoretical predictions based on the model of hierarchy of clusters(C. Janot et. al., Phys. Rev. Lett. 72, 1674(1994)). Our NMR study suggests that it is a common feature in quasicrystals. It was found that i-AlPdRe, i- AlCuRu possess sharper pseudogaps and smaller N(E_F) than in the other samples, in agreement with the established heat capacity, electric conductivity measurements.
Bleck, Rainer; Bao, Jian-Wen; Benjamin, Stanley G.; Brown, John M.; Fiorino, Michael; Henderson, Thomas B.; Lee, Jin-Luen; MacDonald, Alexander E.; Madden, Paul; Middlecoff, Jacques;
2015-01-01
A hydrostatic global weather prediction model based on an icosahedral horizontal grid and a hybrid terrain following/ isentropic vertical coordinate is described. The model is an extension to three spatial dimensions of a previously developed, icosahedral, shallow-water model featuring user-selectable horizontal resolution and employing indirect addressing techniques. The vertical grid is adaptive to maximize the portion of the atmosphere mapped into the isentropic coordinate subdomain. The model, best described as a stacked shallow-water model, is being tested extensively on real-time medium-range forecasts to ready it for possible inclusion in operational multimodel ensembles for medium-range to seasonal prediction.
A new approach to studying the luminescence spectra of free icosahedral and crystalline argon nanoclusters
Doronin, Yu. S.; Vakula, V. L.; Kamarchuk, G. V.; Tkachenko, A. A.; Samovarov, V. N.
2016-02-01
We propose a new approach to analyzing the cathodoluminescence spectra of free argon nanoclusters, forming in a supersonic jet flowing into vacuum. Based on this approach, we conduct an analysis of the intensities of the luminescence bands of neutral and charged excimer complexes (Ar2)* and (Ar+4)*, measured for clusters with an average size ranging from 500 to 8900 atoms per cluster, and a diameter of 32-87 Å. It is shown that the concentration of the substance condensed into clusters, which determines the integrated intensity of the bands, is proportional to the logarithm of the average size of the clusters in the jet. An analysis of the normalized intensities of the (Ar2)* and (Ar+4)* bands for crystalline clusters with an fcc structure allowed us to establish that the luminescence of neutral (Ar2)* molecules comes from within the volume of the cluster, while the charged complexes (Ar+4)* emit from the subsurface layer. We highlighted an area of cluster dimensions at which the jet is dominated by quasi-crystalline clusters with an icosahedral structure, and it is shown that the transition from icosahedral clusters to fcc structures occurs when the average size of the cluster in the jet is N ¯ = (1000-1800) atoms/cluster.
A new family of star-like icosahedral structures for small cobalt clusters
Energy Technology Data Exchange (ETDEWEB)
Aguilera-Granja, F. [Instituto de Física, Universidad Autónoma de San Luis Potosí, 7800 San Luis Potosí (Mexico); Vega, Andrés [Departamento de Física Teórica, Atómica, y Óptica, Universidad de Valladolid, 47011 Valladolid (Spain); Balbás, Luis Carlos, E-mail: balbas@fta.uva.es [Departamento de Física Teórica, Atómica, y Óptica, Universidad de Valladolid, 47011 Valladolid (Spain)
2013-03-29
Highlights: ► First principles calculation of cobalt clusters structures under different approaches. ► Unexpected icosahedral growth pattern of cobalt clusters with 20–25 atoms. ► Effects of magnetism in the stabilization of cobalt clusters with 13–26 atoms. ► Comparison of Ionization potential and electron affinity with experiments supports the new cluster structures. ► Non-crystalline structure of cobalt clusters isomers are compared to crystalline one. - Abstract: Using a fully unconstrained version of the density-functional method with the generalized gradient approximation to exchange and correlation, we investigate the electronic structure and related properties of free-standing Co{sub 13-26} atomic clusters with star-like geometries belonging to an unexpected icosahedral growth pattern. Our results for the binding energies, ionization potentials and electron affinities, provide compelling evidence of the preference for this new family of star-like structures of Co{sub N} clusters in the range N = 20–25 instead of the planar hcp- or fcc-based structures proposed so far as the ground state.
The Three-Dimensional Finite-Volume Non-Hydrostatic Icosahedral Model (NIM)
Lee, J. L.; MacDonald, A. E.
2014-12-01
A multi-scales Non-hydrostatic Icosahedral Model (NIM) has been developed at Earth System Research Laboratory (ESRL) to meet NOAA's future prediction mission ranging from mesoscale short-range, high-impact weather forecasts to longer-term intra-seasonal climate prediction. NIM formulates the latest numerical innovation of the three-dimensional finite-volume control volume on the quasi-uniform icosahedral grid suitable for ultra-high resolution simulations. NIM is designed to utilize the state-of-art computing architecture such as Graphic Processing Units (GPU) processors to run globally at kilometer scale resolution to explicitly resolve convective storms and complex terrains. The novel features of NIM numerical design include: 1.1. A local coordinate system upon which finite-volume integrations are undertaken. The use of a local Cartesian coordinate greatly simplifies the mathematic formulation of the finite-volume operators and leads to the finite-volume integration along straight lines on the plane, rather than along curved lines on the spherical surface. 1.2. A general indirect addressing scheme developed for modeling on irregular grid. It arranges the icosahedral grid with a one-dimensional vector loop structure, table specified memory order, and an indirect addressing scheme that yields very compact code despite the complexities of this grid. 1.3. Use of three-dimensional finite-volume integration over control volumes constructed on the height coordinates. Three-dimensional finite-volume integration accurately represents the Newton Third Law over terrain and improves pressure gradient force over complex terrain. 1.4. Use of the Runge-Kutta 4th order conservative and positive-definite transport scheme 1.5. NIM dynamical solver has been implemented on CPU as well as GPU. As one of the potential candidates for NWS next generation models, NIM dynamical core has been successfully verified with various benchmark test cases including those proposed by DCMIP
Electronic structures of the icosahedral C 60H 60 and C 60F 60 molecules
Cioslowski, Jerzy
1991-06-01
Electronic structures of the icosahedral C 60H 60 hydrocarbon and its perfluoro analog, C 60F 60, are examined at the HF/4-31G and HF/6-31G** levels. The calculated CC bond lengths are as large as 1.57 Å in C 60H 60 and 1.63 Å in C 60F 60. The bond lengthening is attributed to the HH and FF steric interactions rather than to rehybridization effects. Topological analysis of the electron densities reveals the presence of curve CC bond paths. In addition, FF bond paths are found in C 60F 60 indicating strong non-bonded interaction between the fluorine atoms. The same conclusion is reached from the calculated energy of the isodesmic transfluorination reaction involving the C 2H 6, C 2F 6, C 60H 60, and C 60F 60 molecules.
Icosahedral quasicrystalline phase in an as-cast Mg-Zn-Er alloy
Institute of Scientific and Technical Information of China (English)
LI Jianhui; DU Wenbo; LI Shubo; WANG Zhaohui
2009-01-01
The microstructure of an as-cast Mg-Zn-Er alloy was investigated through scanning electron microscopy (SEM) and transmission electron microscopy (TEM) equipped with energy dispersive spectroscopy (EDS). The results indicate that two different second phases, one with eutectoid-lamellar morphology and the other with granular shape, distribute in the α-Mg matrix. The coexistence of the face-centered icosahedral quasicrystalline phase (I-phase) and W-phase with the face-centered cubic structure is found in the as-cast alloy. The coexistence of I-phase and W-phasc in the Mg-Zn-Er alloy is because the W-phase is the primary phase and the I-phase forms by peritectic reaction during solidification.
Icosahedral medium-range orders and backbone formation in an amorphous alloy
Lee, Mirim; Kim, Hong-Kyu; Lee, Jae-Chul
2010-12-01
Analyses of metallic amorphous solids constructed using molecular dynamics (MD) simulations have demonstrated that individual short-range orders (SROs) are linked with neighboring SROs and form various medium-range orders (MROs). These MROs have been observed to have different structural stability depending on their linking patterns. On the basis of the assessment of the structural stability of various MROs, we propose new types of structural organization, namely, icosahedral medium-range orders (I-MROs) and their extended-range order that forms the backbone of amorphous solids. We also discuss why the atomic-scale structure of an amorphous alloy can be more appropriately described in terms of I-MROs, rather than by the degree of short-range ordering as characterized by the fractions of SROs.
Yu, Tianbao; Wang, Zhong; Liu, Wenxing; Wang, Tongbiao; Liu, Nianhua; Liao, Qinghua
2016-04-18
We report numerically large and complete photonic and phononic band gaps that simultaneously exist in eight-fold phoxonic quasicrystals (PhXQCs). PhXQCs can possess simultaneous photonic and phononic band gaps over a wide range of geometric parameters. Abundant localized modes can be achieved in defect-free PhXQCs for all photonic and phononic polarizations. These defect-free localized modes exhibit multiform spatial distributions and can confine simultaneously electromagnetic and elastic waves in a large area, thereby providing rich selectivity and enlarging the interaction space of optical and elastic waves. The simulated results based on finite element method show that quasiperiodic structures formed of both solid rods in air and holes in solid materials can simultaneously confine and tailor electromagnetic and elastic waves; these structures showed advantages over the periodic counterparts.
Liquid refractive index sensor based on a 2D 10-fold photonic quasicrystal
Wang, Shuai; Sun, XiaoHong; Wang, Cong; Peng, Gangding; Qi, Yongle; Wang, XiShi
2017-09-01
A liquid refractive index sensor is designed and optimized by using silicon-rods based on a 10-fold photonic quasicrystal without defects. The resonant mode with high Q value is chosen as the sensing wavelength in the transmission spectrum. By changing the radius of the silicon pillars, the sensor size and the refractive index of the background media, different types of sensors are designed and investigated. On the other hand, the performance of the sensor is investigated including the measurement range, sensitivity, etc. In the detection limit of spectral instruments, 0.02 nm, the sensing accuracy is 10-4 refractive index unit with a figure of merit of 1478. The measurement range is from 1.2731 to 1.4185. This will provide a new method for the design and fabrication of lab-on-chip, microfluidic optical elements and integrated optical circuits.
The structure model of a cubic aperiodic phase ('quasicrystal without forbidden symmetry axes').
Kraposhin, V S; Talis, A L; Thanh Lam, Ha
2008-03-19
A model structure of the aperiodic cubic phase (a cubic quasicrystal) has been constructed as a periodical packing of hierarchical octahedral clusters which were composed of truncated tetrahedra (Friauf-Laves polyhedra) and chains of Frank-Kasper polyhedra with 14 vertices. The construction of the hierarchical model for the cubic aperiodic phase became possible due to the discovery of a new space subdivision with equal edges and with vertices belonging to two orbits of the space group Fm3m. The subdivision is characterized by unique values and unique relations between the coordinates of the starting points of two orbits. Calculated x-ray diffraction patterns for the proposed hierarchical model are in qualitative agreement with published experimental x-ray patterns for aperiodical phases observed in melt-quenched Mg-Al and Fe-Nb-B-Si alloys.
Long-range magnetic order in models for rare-earth quasicrystals
Thiem, Stefanie; Chalker, J. T.
2015-12-01
We take a two-step theoretical approach to study magnetism of rare-earth quasicrystals by considering Ising spins on quasiperiodic tilings, coupled via Ruderman-Kittel-Kasuya-Yosida (RKKY) interactions. First, we compute RKKY interactions from a tight-binding Hamiltonian defined on the two-dimensional quasiperiodic tilings. We find that the magnetic interactions are frustrated and strongly dependent on the local environment. This results in the formation of clusters with strong bonds at certain patterns of the tilings that repeat quasiperiodically. Second, we examine the statistical mechanics of Ising spins with these RKKY interactions, using extensive Monte Carlo simulations. Although models that have frustrated interactions and lack translational invariance might be expected to display spin-glass behavior, we show that the spin system has a phase transition to low-temperature states with long-range quasiperiodic magnetic order. Additionally, we find that in some of the systems spin clusters can fluctuate much below the ordering temperature.
Self-generation of dissipative solitons in magnonic quasicrystal active ring resonator
Energy Technology Data Exchange (ETDEWEB)
Grishin, S. V., E-mail: grishfam@sgu.ru; Beginin, E. N.; Morozova, M. A.; Sharaevskii, Yu. P. [Laboratory “Metamaterials,” Saratov State University, Saratov 410012 (Russian Federation); Nikitov, S. A. [Laboratory “Metamaterials,” Saratov State University, Saratov 410012 (Russian Federation); Kotel' nikov Institute of Radioengineering and Electronics, Russian Academy of Science, Moscow 125009 (Russian Federation)
2014-02-07
Self-generation of dissipative solitons in the magnonic quasicrystal (MQC) active ring resonator is studied theoretically and experimentally. The developed magnonic crystal has quasiperiodic Fibonacci type structure. Frequency selectivity of the MQC together with the parametric three-wave decay of magnetostatic surface spin wave (MSSW) leads to the dissipative soliton self-generation. The transfer matrix method is used to describe MQC transmission responses. Besides, the model of MQC active ring resonator is suggested. The model includes three coupled differential equations describing the parametric decay of MSSW and two differential equations of linear oscillators describing the frequency selectivity of MQC. Numerical simulation results of dissipative soliton self-generation are in a fair agreement with experimental data.
Atomic-partial vibrational density of states of i-AlCuFe quasicrystals
Parshin, P P; Brand, R A; Dianoux, A J; Calvayrac, Y
2002-01-01
We present new results on the separation of the atomic-partial vibrational density of states for the ternary quasicrystal i-Al sub 6 sub 2 Cu sub 2 sub 5 sub . sub 5 Fe sub 1 sub 2 sub . sub 5. The decomposition into three atomic-partial functions, Al-, Cu- and Fe-g(E), has been performed self-consistently with the calculation of the multi-phonon contributions. The results show the surprising result that both Cu- and Fe-g(E) are strongly peaked. The low-energy regions of Al- and Cu-g(E) show strong deviations from Debye behaviour due to the presence of non-propagating low-energy vibrational states. (orig.)
Plane problems of cubic quasicrystal media with an elliptic hole or a crack
Energy Technology Data Exchange (ETDEWEB)
Gao, Yang, E-mail: gaoyangg@gmail.com [Institute of Mechanics, University of Kassel, Kassel 34125 (Germany); Ricoeur, Andreas [Institute of Mechanics, University of Kassel, Kassel 34125 (Germany); Zhang, Liangliang [College of Science, China Agricultural University, Beijing 100083 (China)
2011-07-11
Based on the complex potential method, plane problems of cubic quasicrystal media containing an elliptic hole subjected to uniform remote loadings are solved. The explicit solutions for the coupled fields are given in the closed form. Degenerating the elliptic hole into a crack, the asymptotic distribution of the phonon and phason stress fields near the crack tip exhibits inverse square root singularities. Explicit expressions for the stress intensity factors, crack opening displacements and strain energy release rate are also presented. -- Highlights: → Lekhnitskii's formalism is extended to cubic QC solids. → The plane problem of an elliptic hole or crack is investigated. → Analytical expressions for both entire and asymptotic fields are determined. → The stress intensity factors are independent of material constants. → The coupled field strongly affects the configuration and strain energy of the crack.
Aschheim, R; Fang, Fang; Irwin, Klee; Ruchin, V; Vacaru, S
2016-01-01
The goal of this work on mathematical cosmology and geometric methods in modified gravity theories, MGTs, is to investigate Starobinsky-like inflation scenarios determined by gravitational and scalar field configurations mimicking quasicrystal, QC, like structures. Such spacetime aperiodic QCs are different from those discovered and studied in solid state physics but described by similar geometric methods. We prove that an inhomogeneous and locally anisotropic gravitational and matter field effective QC mixed continuous and discrete "aether" can be modeled by exact cosmological solutions in MGTs and Einstein gravity. The coefficients of corresponding generic off-diagonal metrics and generalized connections depend (in general) on all spacetime coordinates via generating and integration functions and certain smooth and discrete parameters. Imposing additional nonholonomic constraints, prescribing symmetries for generating functions and solving the boundary conditions for integration functions and constants, we ...
Elastic analysis of a mode Ⅱ crack in a decagonal quasi-crystal
Institute of Scientific and Technical Information of China (English)
李显方; 范天佑
2002-01-01
The elastic analysis of a mode Ⅱ Griffith crack penetrating through a decagonal quasi-crystal along the periodicaxis is made within the context of the continuum theory. By using a general solution obtained previously, the problemin the case of uniform shear stress at infinity is solved, and the analytical expressions for the entire stress field disturbedby an internal crack are derived in an explicit form. The asymptotic fields of the displacement and stress around a cracktip in both phonon and phason fields indicate that the stresses near a crack tip exhibit the square-root singularity. Theformula for evaluating the energy release rate is also given. If imposing that the phason field is absent, the well-knownresults of a mode Ⅱ crack in a conventional material are recovered from the present results.
NATO Advanced Research Workshop on Incommensurate Crystals, Liquid Crystals, and Quasi-Crystals
Clark, N
1988-01-01
In this NATO-sponsored Advanced Research Workshop we succeeded in bringing together approximately forty scientists working in the three main areas of structurally incommensurate materials: incommensurate crystals (primarily ferroelectric insulators), incommensurate liquid crystals, and metallic quasi-crystals. Although these three classes of materials are quite distinct, the commonality of the physics of the origin and descrip tion of these incommensurate structures is striking and evident in these proceedings. A measure of the success of this conference was the degree to which interaction among the three subgroups occurred; this was facili tated by approximately equal amounts of theory and experiment in the papers presented. We thank the University of Colorado for providing pleasant housing and conference facilities at a modest cost, and we are especially grate ful to Ann Underwood, who retyped all the manuscripts into camera-ready form. J. F. Scott Boulder, Colorado N. A. Clark v CONTENTS PART I: INCO...
Yan, Xiaodong; Cardone, Giovanni; Zhang, Xing; Zhou, Z Hong; Baker, Timothy S
2014-04-01
In cryo-electron microscopy and single particle analysis, data acquisition and image processing are generally carried out in sequential steps and computation of a three-dimensional reconstruction only begins once all the micrographs have been acquired. We are developing an integrated system for processing images of icosahedral particles during microscopy to provide reconstructed density maps in real-time at the highest possible resolution. The system is designed as a combination of pipelines to run in parallel on a computer cluster and analyzes micrographs as they are acquired, handling automatically all the processing steps from defocus estimation and particle picking to origin/orientation determination. An ab initio model is determined independently from the first micrographs collected, and new models are generated as more particles become available. As a proof of concept, we simulated data acquisition sessions using three sets of micrographs of good to excellent quality that were previously recorded from different icosahedral viruses. Results show that the processing of single micrographs can keep pace with an acquisition rate of about two images per minute. The reconstructed density map improves steadily during the image acquisition phase and its quality at the end of data collection is only moderately inferior to that obtained by expert users who processed semi-automatically all the micrographs after the acquisition. The current prototype demonstrates the advantages of integrating three-dimensional image processing with microscopy, which include an ability to monitor acquisition in terms of the final structure and to predict how much data and microscope resources are needed to achieve a desired resolution.
DYNAMICO, an icosahedral hydrostatic dynamical core designed for consistency and versatility
Directory of Open Access Journals (Sweden)
T. Dubos
2015-02-01
Full Text Available The design of the icosahedral dynamical core DYNAMICO is presented. DYNAMICO solves the multi-layer rotating shallow-water equations, a compressible variant of the same equivalent to a discretization of the hydrostatic primitive equations in a Lagrangian vertical coordinate, and the primitive equations in a hybrid mass-based vertical coordinate. The common Hamiltonian structure of these sets of equations is exploited to formulate energy-conserving spatial discretizations in a unified way. The horizontal mesh is a quasi-uniform icosahedral C-grid obtained by subdivision of a regular icosahedron. Control volumes for mass, tracers and entropy/potential temperature are the hexagonal cells of the Voronoi mesh to avoid the fast numerical modes of the triangular C-grid. The horizontal discretization is that of Ringler et al. (2010, whose discrete quasi-Hamiltonian structure is identified. The prognostic variables are arranged vertically on a Lorenz grid with all thermodynamical variables collocated with mass. The vertical discretization is obtained from the three-dimensional Hamiltonian formulation. Tracers are transported using a second-order finite volume scheme with slope limiting for positivity. Explicit Runge–Kutta time integration is used for dynamics and forward-in-time integration with horizontal/vertical splitting is used for tracers. Most of the model code is common to the three sets of equations solved, making it easier to develop and validate each piece of the model separately. Representative three-dimensional test cases are run and analyzed, showing correctness of the model. The design permits to consider several extensions in the near future, from higher-order transport to more general dynamics, especially deep-atmosphere and non-hydrostatic equations.
Zito, G; Santamato, E; Marino, A; Tkachenko, V; Abbate, G
2013-01-01
Multiple-beam holography has been widely used for the realization of photonic quasicrystals with high rotational symmetries not achievable by the conventional periodic crystals. Accurate control of the properties of the interfering beams is necessary to provide photonic band-gap structures. Here we show, by FDTD simulations of the transmission spectra of 8-fold quasiperiodic structures, how the geometric tiling of the structure affects the presence and properties of the photonic band-gap for low refractive index contrasts. Hence, we show an interesting approach to the fabrication of photonic quasicrystals based on the use of a programmable Spatial Light Modulator encoding Computer-Generated Holograms, that permits an accurate control of the writing pattern with almost no limitations in the pattern design. Using this single-beam technique we fabricated quasiperiodic structures with high rotational symmetries and different geometries of the tiling, demonstrating the great versatility of our technique.
Kelton, K. F.; Croat, T. K.; Gangopadhyay, A.; Holland-Moritz, D.; Hyers, Robert W.; Rathz, Thomas J.; Robinson, Michael B.; Rogers, Jan R.
2001-01-01
Undercooling experiments and thermal physical property measurements of metallic alloys on the International Space Station (ISS) are planned. This recently-funded research focuses on fundamental issues of the formation and structure of highly-ordered non-crystallographic phases (quasicrystals) and related crystal phases (crystal approximants), and the connections between the atomic structures of these phases and those of liquids and glasses. It extends studies made previously by us of the composition dependence of crystal nucleation processes in silicate and metallic glasses, to the case of nucleation from the liquid phase. Motivating results from rf-levitation and drop-tube measurements of the undercooling of Ti/Zr-based liquids that form quasicrystals and crystal approximants are discussed. Preliminary measurements by electrostatic levitation (ESL) are presented.
Growth and Characterization of GaAs/AlGaAs Thue-Morse Quasicrystal Photonic Bandgap Structures
Institute of Scientific and Technical Information of China (English)
ZHANG Yong-Gang; JIANG Xun-Ya; ZHU Cheng; GU Yi; LI Ai-Zhen; QI Ming; FENG Song-Lin
2005-01-01
@@ One-dimensional quasicrystal structures composed of Ⅲ-V semiconductor GaAs/AlGaAs multilayers in deterministic Thue-Morse (TM) sequences have been grown by using gas-source molecular beam epitaxy to investigate both the structural and the photonic bandgap properties. The x-ray measurements show that this aperiodic system exhibits obvious periodic spatial correlations, from which the precise thickness of the constitutive layers could be determined. Transmission and reflection measurements experimentally demonstrated plenty of photonic bandgaps with traditional or fractal features existing in those quasicrystal structures, which are in good agreement with the transfer matrix simulations. The diversity of this TM system makes it a good candidate for photonic device applications.
Energy Technology Data Exchange (ETDEWEB)
Park, Jeong Young; Ogletree, D. Frank; Salmeron, Miquel; Ribeiro,R.A.; Canfield, P.C.; Jenks, C.J.; Thiel, P.A.
2005-11-14
Decagonal quasicrystals are made of pairs of atomic planes with pentagonal symmetry periodically stacked along a 10-fold axis. We have investigated the atomic structure of the 2-fold surface of a decagonal Al-Ni-Co quasicrystal using scanning tunneling microscopy (STM). The surface consists of terraces separated by steps of heights 1.9, 4.7, 7.8, and 12.6{angstrom} containing rows of atoms parallel to the 10-fold direction with an internal periodicity of 4{angstrom}. The rows are arranged aperiodically, with separations that follow a Fibonacci sequence and inflation symmetry. The results indicate that the surfaces are preferentially Al-terminated and in general agreement with bulk models.
Directory of Open Access Journals (Sweden)
Farhad A. Namin
2016-08-01
Full Text Available A rigorous method for obtaining the diffraction patterns of quasicrystals is presented. Diffraction patterns are an essential analytical tool in the study of quasicrystals, since they can be used to determine their photonic resonances. Previous methods for approximating the diffraction patterns of quasicrystals have relied on evaluating the Fourier transform of finite-sized super-lattices. Our approach, on the other hand, is exact in the sense that it is based on a technique that embeds quasicrystals into higher dimensional periodic hyper-lattices, thereby completely capturing the properties of the infinite structure. The periodicity of the unit cell in the higher dimensional space can be exploited to obtain the Fourier series expansion in closed-form of the corresponding atomic surfaces. The utility of the method is demonstrated by applying it to one-dimensional Fibonacci and two-dimensional Penrose quasicrystals. The results are verified by comparing them to those obtained by using the conventional super-lattice method. It is shown that the conventional super-cell approach can lead to inaccurate results due to the continuous nature of the Fourier transform, since quasicrystals have a discrete spectrum, whereas the approach introduced in this paper generates discrete Fourier harmonics. Furthermore, the conventional approach requires very large super-cells and high-resolution sampling of the reciprocal space in order to produce accurate results leading to a very large computational burden, whereas the proposed method generates accurate results with a relatively small number of terms. Finally, we propose how this approach can be generalized from the vertex model, which assumes identical particles at all vertices, to a more realistic case where the quasicrystal is composed of different atoms.
Institute of Scientific and Technical Information of China (English)
Hou Zhao-Yang; Liu Rang-Su; Tian Ze-An; Wang Jin-Guo
2011-01-01
A larger-scale Mg70Zn30 alloy system including 100000 atoms has been simulated by using the molecular dynamics method to investigate the icosahedral medium-range order (IMRO) formed in the Mg70Zn30 metallic glass. It is found that the simulated pair distribution function of Mg70Zn30 metallic glass is in good agreement with the experimental results. The glass transition temperature Tg is near 450 K under the cooling rate of 1×1012 K/s. The icosahedral local structures play a critical role in the formation of metallic glass, and they are the dominant local configurations in the Mg70Zn30 metallic glass. The IMRO in the Mg70Zn30 metallic glass is characterized by certain types of extended icosahedral clusters combined by intercross-sharing atoms in the form of chains or dendrites. The size distributions of these IMRO clusters present a magic number sequence of 19, 23, 25, 27, 29, 31, 33, 35, 37, 39,..., and the magic clusters can be classified into three types according to their compactness. The IMRO clusters grow rapidly in a low-dimensional way with cooling, but this growth is limited near Tg.
Precipitation of Icosahedral Quasicrystalline Phase, R-phase and Laves Phase in Ferritic Alloys
Institute of Scientific and Technical Information of China (English)
Keisuke Yamamoto; Yoshisato Kimura; Yoshinao Mishima
2004-01-01
Ferritic heat resistant steels involving precipitation of intermetallic phases have drawn a growing interest for the enhancement of creep strength, while the brittleness of the intermetallic phases may lower the toughness of the alloy.Therefore, it is necessary to optimize the dispersion characteristics of the intermetallics phase through microstructural control to minimize the trade-off between the strength and toughness. The effects of α-Fe matrix substructures on the precipitation sequence, morphology, dispersion characteristics, and the stability of the intermetallic phases are investigated in Fe-Cr-W-Co-Si system. The precipitates of the Si-free Fe-10Cr-1.4W-4.5Co (at%) alloy aged at 873K are the R-phase but those of the Si-added Fe-10Cr-1.4W-4.5Co-0.3Si (at%) alloy are the icosahedral quasicrystalline phase. The precipitates in both the Si-free and Si-added alloys aged at 973K are the Laves phase. Matrix of the alloys is controlled by heat treatments as to provide three types of matrix substructures; ferrite, ferrite/martensite mixture and martensite. The hardening behavior of the alloys depends on the matrix substructures and is independent of the kinds of precipitates. In the alloys with ferrite matrix, the peak of hardness during aging at 873K shifts to longer aging time in comparison with that in the alloys with lath martensite matrix which contain numbers of nucleation sites.
Wavelength dependence of focusing properties of two-dimensional photonic quasicrystal flat lens.
Liu, Jianjun; Fan, Zhigang; Hu, Haili; Yang, Maohua; Guan, Chunying; Yuan, Libo; Guo, Hao; Zhang, Xiong
2012-05-15
We investigated the wavelength dependence of the focusing properties of a germanium-cylinder-based two-dimensional (2D) decagonal Penrose-type photonic quasicrystal (PQC) flat lens for the first time, to the best of our knowledge. We found that near the second bandgap and in the high-frequency side (between the bandgap boundary and the first light intensity peak) of the pass band, the flat lens can exhibit a focusing effect for a point light source and that the focusing wavelengths can directly be drawn from the photonic band structure. For all the focusing wavelengths, the summation of the object distance and the image distance is less than the thickness of the flat lens when the object distance is half the thickness of the flat lens. As the wavelength increases, the image distance, the image quality, and the effective refractive index of the flat lens increase, whereas the image power of the point light source decreases. The effective refractive index of the flat lens is less than -1.
Catalytic mechanism of LENR in quasicrystals based on localized anharmonic vibrations and phasons
Dubinko, Volodymyr; Irwin, Klee
2016-01-01
Quasicrystals (QCs) are a novel form of matter, which are neither crystalline nor amorphous. Among many surprising properties of QCs is their high catalytic activity. We propose a mechanism explaining this peculiarity based on unusual dynamics of atoms at special sites in QCs, namely, localized anharmonic vibrations (LAVs) and phasons. In the former case, one deals with a large amplitude (~ fractions of an angstrom) time-periodic oscillations of a small group of atoms around their stable positions in the lattice, known also as discrete breathers, which can be excited in regular crystals as well as in QCs. On the other hand, phasons are a specific property of QCs, which are represented by very large amplitude (~angstrom) oscillations of atoms be-tween two quasi-stable positions determined by the geometry of a QC. Large amplitude atomic motion in LAVs and phasons results in time-periodic driving of adjacent potential wells occupied by hydrogen ions (protons or deuterons) in case of hydrogenated QCs. This drivin...
DNA, dichotomic classes and frame synchronization: a quasi-crystal framework.
Giannerini, Simone; Gonzalez, Diego Luis; Rosa, Rodolfo
2012-06-28
In this article, we show how a new mathematical model of the genetic code can be exploited for investigating the almost periodic properties of DNA and mRNA protein-coding sequences. We present the main mathematical features of the model and highlight its connections with both number theory and group theory. The group theoretic framework presents interesting analogies with the theory of crystals. Moreover, we exploit the information provided by dichotomic classes, binary variables naturally derived from the mathematical model, in order to build statistical classifiers for retrieving and predicting the normal reading frame used by the ribosome in protein synthesis. The results show that coding sequences possess a local informational structure that can be related to frame synchronization processes. The information for retrieving the normal reading frame, which implies the existence of short-range correlations and almost periodic structures related to the organization of codons, offers an interesting analogy with the properties of quasi-crystals. From a theoretical point of view, our results might contribute to clarifying the relation between biological information and shape in nucleic acids and proteins. Also, from the point of view of applications, we present new promising tools for designing efficient algorithms for frame synchronization, which plays a crucial role in faithful synthesis of proteins.
Growth and decay of a two-dimensional oxide quasicrystal: High-temperature in situ microscopy
Energy Technology Data Exchange (ETDEWEB)
Foerster, Stefan [Physik-Institut, Universitaet Zuerich (Switzerland); Institute of Physics, Martin-Luther-Universitaet Halle-Wittenberg, Halle (Germany); Flege, Jan Ingo; Falta, Jens [Institute of Solid State Physics, University of Bremen (Germany); MAPEX Center for Materials and Processes, University of Bremen (Germany); Zollner, Eva Maria; Schumann, Florian Otto; Hammer, Rene; Bayat, Alireza; Schindler, Karl-Michael [Institute of Physics, Martin-Luther-Universitaet Halle-Wittenberg, Halle (Germany); Widdra, Wolf [Institute of Physics, Martin-Luther-Universitaet Halle-Wittenberg, Halle (Germany); Max-Planck-Institut fuer Mikrostrukturphysik, Halle (Germany)
2017-01-15
The recently discovered two-dimensional oxide quasicrystal (OQC) derived from BaTiO{sub 3} on Pt(111) is the first material in which a spontaneous formation of an aperiodic structure at the interface to a periodic support has been observed. Herein, we report in situ low-energy electron microscopy (LEEM) studies on the fundamental processes involved in the OQC growth. The OQC formation proceeds in two steps via of an amorphous two-dimensional wetting layer. At 1170 K the long-range aperiodic order of the OQC develops. Annealing in O{sub 2} induces the reverse process, the conversion of the OQC into BaTiO{sub 3} islands and bare Pt(111), which has been monitored by in situ LEEM. A quantitative analysis of the temporal decay of the OQC shows that oxygen adsorption on bare Pt patches is the rate limiting step of this dewetting process. (copyright 2016 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Fabrication and corrosion resistance of Mg-Zn-Y-based nano-quasicrystals alloys
Directory of Open Access Journals (Sweden)
Zhifeng Wang
2012-02-01
Full Text Available A wedge-shaped copper mold was used to fabricate micro quasicrystals(QCs. Stable Mg-Zn-Y-based nano-QCs were directly synthesized through this simple route instead of crystallization from metallic glasses or complicated forming processes at high temperature. The study showed that on the tips of the wedge-shaped ingots, the minimum diameter of nano-QCs approach to 4~6 nm. The main size of nano-QCs is about 10~30 nm. The maximum microhardness of QCs has been dramatically improved to about HV440 which increased by about 280% compared with that of the petal-like QCs fabricated under common cast iron mold cooling conditions. Possessing a certain negative enthalpy of mixing and existence of Frank-Kasper-type phases determined the formation of Mg-Zn-Y-based nano-QCs. The further electrochemical studies showed that Mg71Zn26Y2Cu1 nano-QC alloy possess high corrosion resistance in simulated seawater and its corrosion resistance is much better than those of the Mg72Zn26Y2 and Mg71Zn26Y2Cu0.5 Ni0.5 nano-QC alloys.
Stress and mixed boundary conditions for two-dimensional dodecagonal quasi-crystal plates
Indian Academy of Sciences (India)
Yan Gao; Si-Peng Xu; Bao-Sheng Zhao
2007-05-01
For plate bending and stretching problems in two-dimensional (2D) dodecagonal quasi-crystal (QC) media, the reciprocal theorem and the general solution for QCs are applied in a novel way to obtain the appropriate stress and mixed boundary conditions accurate to all order. The method developed by Gregory and Wan is used to generate necessary conditions which the prescribed data on the edge of the plate must satisfy in order that it should generate a decaying state within the plate; these decaying state conditions are obtained explicitly for axisymmetric bending and stretching of a circular plate when stress or mixed conditions are imposed on the plate edge. They are then used for the correct formulation of boundary conditions for the interior solution. For the stress data, our boundary conditions coincide with those obtained in conventional forms of plate theories. More importantly, appropriate boundary conditions with a set of mixed edge-data are obtained for the ﬁrst time. Furthermore, the corresponding necessary conditions for transversely isotropic elastic plate are obtained directly, and their isotropic elastic counterparts are also obtained.
Impact-induced shock and the formation of natural quasicrystals in the early solar system.
Hollister, Lincoln S; Bindi, Luca; Yao, Nan; Poirier, Gerald R; Andronicos, Christopher L; MacPherson, Glenn J; Lin, Chaney; Distler, Vadim V; Eddy, Michael P; Kostin, Alexander; Kryachko, Valery; Steinhardt, William M; Yudovskaya, Marina; Eiler, John M; Guan, Yunbin; Clarke, Jamil J; Steinhardt, Paul J
2014-06-13
The discovery of a natural quasicrystal, icosahedrite (Al63Cu24Fe13), accompanied by khatyrkite (CuAl2) and cupalite (CuAl) in the CV3 carbonaceous chondrite Khatyrka has posed a mystery as to what extraterrestrial processes led to the formation and preservation of these metal alloys. Here we present a range of evidence, including the discovery of high-pressure phases never observed before in a CV3 chondrite, indicating that an impact shock generated a heterogeneous distribution of pressures and temperatures in which some portions reached at least 5 GPa and 1,200 °C. The conditions were sufficient to melt Al-Cu-bearing minerals, which then rapidly solidified into icosahedrite and other Al-Cu metal phases. The meteorite also contains heretofore unobserved phases of iron-nickel and iron sulphide with substantial amounts of Al and Cu. The presence of these phases in Khatyrka provides further proof that the Al-Cu alloys are natural products of unusual processes that occurred in the early solar system.
Vibrational properties and specific heat of core-shell Ag-Au icosahedral nanoparticles.
Sauceda, Huziel E; Garzón, Ignacio L
2015-11-14
The vibrational density of states (VDOS) of metal nanoparticles can be a fingerprint of their geometrical structure and determine their low-temperature thermal properties. Theoretical and experimental methods are available nowadays to calculate and measure it over a size range of 1-4 nm. In this work, we present theoretical results regarding the VDOS of Ag-Au icosahedral nanoparticles with a core-shell structure in that size range (147-923 atoms). The results are obtained by changing the size and type of atoms in the core-shell structure. For all sizes investigated, a smooth and monotonic variation of the VDOSs from Ag to Au is obtained by increasing the number of core Au atoms, and vice versa. Nevertheless, the Ag561Au362 nanoparticle, with a Ag core, shows an anomalous enhancement at low frequencies. An analysis of the calculated VDOSs indicates that as a general trend the low-frequency region is mainly due to the shell contribution, whereas at high frequencies the core effect would be dominant. A linear variation with size is obtained for the period of quasi-breathing mode (QBM), in agreement with the behaviour obtained for pure Ag and Au nanoparticles. A non-monotonic variation is obtained for the QBM frequency as a function of the Ag concentration for all nanoparticles investigated. The calculated specific heat at low temperatures of the Ag-Au nanoparticles is smaller (larger) than the corresponding one calculated for the pure Au (Ag) nanoparticles of same size. Nevertheless, the enhancement of VDOS at low frequencies of the Ag561Au362 nanoparticle with a Ag core induced larger values of specific heat than those of the pure Au923 nanoparticle in the temperature range of 5-15 K.
Charkhesht, Ali; Pashaei Adl, Hamid; Roshan Entezar, Samad
2014-03-01
One of the interesting phenomena appearing in Fibonacci quasi-crystals is wave localization, so that the field becomes spatially confined in some suitable regions, or delocalized in some other parts. Many theoretical works have been written on this interesting subject. The periodic Fibonacci structure properties lead to a transmission spectrum that exhibits some band gap, and it is possible to control these band gaps by the generation number of this structures. All these properties make Fibonacci quasi-crystals materials very attractive from an optical point of view. Accordingly, the transmission properties of Fibonacci quasi-crystals containing single-negative materials are investigated with the transfer matrix method. It is shown that the periodic structures created by repeating the Fibonacci quasi-crystal generations, have some omnidirectional band gaps at the single-negative frequency region. Moreover, it is shown these band gaps depends on the number of Fibonacci photonic crystal unit cell. In other words, when generation number of Fibonacci photonic crystal unit cell increases, some sub band gaps appears within this omnidirectional band gap. In this work by using Fibonacci quasi-periodic structures we demonstrate that by increasing Generation Number of Unit cell, some omnidirectional sub-gaps will appear which can be used as a multichannel filter.
Wagner, Cassia; Reddy, Vijay; Asturias, Francisco; Khoshouei, Maryam; Johnson, John E; Manrique, Pilar; Munson-McGee, Jacob; Baumeister, Wolfgang; Lawrence, C Martin; Young, Mark J
2017-08-02
Our understanding of archaeal virus diversity and structure is just beginning to emerge. Here we describe a new archaeal virus, tentatively named Metallosphaera turreted icosahedral virus (MTIV), that was isolated from an acidic hot spring in Yellowstone National Park, USA. Two strains of the virus were identified and found to replicate in an archaeal host species closely related to Metallosphaera yellowstonensis Each strain encodes for a 9.8-9.9 kb, linear dsDNA genome with large inverted terminal repeats. Each genome encodes for 21 ORFs. Between the strains the ORFs display high homology, but they are quite distinct from other known viral genes. The 70-nm diameter virion is built upon on a T=28 icosahedral lattice. Both single particle cryo-electron microscopy and cryo-tomography reconstructions reveal an unusual structure that has 42 turret-like projections: 12 from each of the 5-fold axes and 30 hexameric units positioned on icosahedral 2-fold axes. Both the virion structural properties and genome content support MTIV as the founding member of a new family of archaeal viruses.Importance: Many archaeal viruses are quite different than viruses infecting bacteria and eukaryotes. Initial characterization of MTIV reveals a virus distinct from other known bacterial, eukaryotic, and archaeal viruses; this finding suggests that viruses infecting Archaea are still an understudied group of viruses. As the first known virus infecting the Metallosphaera, MTIV provides a new system for exploring archaeal virology by examining host-virus interactions and the unique features of MTIV structure-function relationships. These studies will likely expand our understanding of virus ecology and evolution. Copyright © 2017 American Society for Microbiology.
Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra.
Mauri, F; Vast, N; Pickard, C J
2001-08-20
Density functional theory is demonstrated to reproduce the 13C and 11B NMR chemical shifts of icosahedral boron carbides with sufficient accuracy to extract previously unresolved structural information from experimental NMR spectra. B4C can be viewed as an arrangement of 3-atom linear chains and 12-atom icosahedra. According to our results, all the chains have a CBC structure. Most of the icosahedra have a B11C structure with the C atom placed in a polar site, and a few percent have a B (12) structure or a B10C2 structure with the two C atoms placed in two antipodal polar sites.
Shackelford, Scott A; Belletire, John L; Boatz, Jerry A; Schneider, Stefan; Wheaton, Amanda K; Wight, Brett A; Ammon, Herman L; Peryshkov, Dmitry V; Strauss, Steven H
2010-06-18
Thirteen bridged triazolium and imidazolium dicationic salts, which uniquely pair closo-icosahedral perfluoroborane [B(12)F(12)](2-), borane [B(12)H(12)](2-), or carborane [CB(11)H(12)](-) anionic species with unsaturated bridged heterocyclium dications, were synthesized using an aqueous benchtop method. This considerably extends the scope of a reported aqueous synthesis of binary [heterocyclium](2)[B(12)H(12)] and [heterocyclium][CB(11)H(12)] salts. Also, the one-step preparation of five new precursor bridged heterocyclium dicationic dihalide salts using conventional procedures and in one case a microwave-assisted method is described.
Probing of the pseudogap via thermoelectric properties in the Au-Al-Gd quasicrystal approximant
Ishikawa, Asuka; Takagiwa, Yoshiki; Kimura, Kaoru; Tamura, Ryuji
2017-03-01
The pseudogap of the recently discovered Au-Al-Gd quasicrystal approximant crystal (AC) is investigated over a wide electron-per-atom (e /a ) ratio of ˜0.5 using thermoelectric properties as an experimental probe. This Au-Al-Gd AC provides an ideal platform for fine probing of the pseudogap among a number of known ACs because the Au-Al-Gd AC possesses an extraordinarily wide single-phase region with respect to the variation in the electron concentration [A. Ishikawa, T. Hiroto, K. Tokiwa, T. Fujii, and R. Tamura, Phys. Rev. B 93, 024416 (2016), 10.1103/PhysRevB.93.024416], in striking contrast to, for instance, binary stoichiometric C d6R ACs. As a result, a salient peak structure is observed in the Seebeck coefficient, S , with the composition as well as that of the power factor S2σ , in addition to a gradual variation in the conductivity, σ , and S . These two features are directly associated with rapid and slow variations, respectively, of spectral conductivity σ (E ) , and hence the fine structure inside the pseudogap, in the vicinity of the Fermi level EF. Based on the observed continuous variation of the Fermi wave vector reported in the previous experimental work, fine tuning of EF toward an optimal position was attempted, which led to the successful observation of a sharp peak in S2σ with a value of ˜270 μ W /m .K2 at 873 K. This is the highest value ever reported among both Tsai-type and Bergman-type compounds. The dimensionless figure of merit was determined as 0.026 at 873 K, which is also the highest reported among both Tsai-type and Bergman-type compounds.
Khan, Mahmood; Zulfaqar, Muhammad; Ali, Fahad; Subhani, Tayyab
2017-07-01
Hybrid aluminum matrix composites containing particles of boron carbide and quasicrystals were manufactured to explore the combined effect of reinforcements on microstructural evolution and mechanical performance of the composites. The particles were incorporated at a loading of 6 wt% each making a total of 12 wt% reinforcement in pure aluminum. For comparison, two composites containing individually reinforced 12 wt% particles were also prepared along with a reference specimen of pure aluminum. Ball milling technique was employed to mix the composite constituents. The green bodies of composite powders were prepared by uniaxial pressing at room temperature followed by consolidation by pressureless sintering under inert atmosphere. The microstructural characterization was performed using scanning electron microscopy while phase identification was carried out by X-ray diffraction. The mechanical characterization was performed by Vickers hardness and compression tests. Hybrid composites showed increased compressive properties while the composites containing solely quasicrystals demonstrated improved hardness. The increase in mechanical performance was related to the microstructural evolution due to the presence and uniform dispersion of binary particles.
Evidence of icosahedral short-range order in Zr70Cu30 and Zr70Cu29Pd1 metallic glasses
DEFF Research Database (Denmark)
Saksl, K.; Franz, H.; Jovari, P.
2003-01-01
glassy alloy during annealing up to 850 K. On the other hand, the binary Zr70Cu30 alloy shows a single glassy to crystalline CuZr2 phase transformation. The local atomic environment of as-quenched Zr70Cu30 alloy is matched to an icosahedral local atomic configuration, which is similar to that of the as......Change in local atomic environment during crystallization of Zr-based glassy alloys was studied by extended x-ray absorption fine structure (EXAFS) spectroscopy. The formation of icosahedral quasicrystalline phase followed by crystallization of tetragonal CuZr2 has been observed in the Zr70Cu29Pd1......-quenched Zr70Cu29Pd1 alloy and the alloy annealed at 593 K containing icosahedral phase. Considering that the supercooled liquid region appears prior to crystallization in the Zr70Cu30 glassy alloy, the observed results support the theory claiming a strong correlation between the existence of local...
Room temperature deformation of in-situ grown quasicrystals embedded in Al-based cast alloy
Directory of Open Access Journals (Sweden)
Boštjan Markoli
2013-12-01
Full Text Available An Al-based cast alloy containing Mn, Be and Cu has been chosen to investigate the room temperature deformation behavior of QC particles embedded in Al-matrix. Using LOM, SEM (equipped with EDS, conventional TEM with SAED and controlled tensile and compression tests, the deformation response of AlMn2Be2Cu2 cast alloy at room temperature has been examined. Alloy consisted of Al-based matrix, primary particles and eutectic icosahedral quasicrystalline (QC i-phase and traces of Θ-Al2Cu and Al10Mn3. Tensile and compression specimens were used for evaluation of mechanical response and behavior of QC i-phase articles embedded in Al-cast alloy. It has been established that embedded QC i-phase particles undergo plastic deformation along with the Al-based matrix even under severe deformation and have the response resembling that of the metallic materials by formation of typical cup-and-cone feature prior to failure. So, we can conclude that QC i-phase has the ability to undergo plastic deformation along with the Al-matrix to greater extent contrary to e.g. intermetallics such as Θ-Al2Cu for instance.
Energy Technology Data Exchange (ETDEWEB)
Hunold, Oliver
2017-08-01
Boron-rich solids are commonly characterized by icosahedral clusters, where 12 B atoms form an icosahedron, giving rise to outstanding mechanical and transport properties. However, broader applications are limited due to the high synthesis temperature required to obtain the icosahedra-based crystalline structure. Utilizing high power pulsed magnetron sputtering (HPPMS), the deposition temperature may be lowered as compared to direct current magnetron sputtering by enhanced surface diffusion. Therefore, HPPMS was utilized to investigate the influence of the substrate temperature on the structural evolution of B-rich Al-Y-B thin films. The formation of the intended AlYB{sub 14} phase together with the (Y,Al)B{sub 6} impurity phase, containing 1.8 at.% less B than AlYB{sub 14}, was observed at a growth temperature of 800 C and hence 600 C below the bulk synthesis temperature. Based on density functional theory (DFT) calculations it is inferred that minute compositional variations may lead to formation of competing phases, such as (Y,Al)B{sub 6}. Furthermore, 800 C still limits the usage significantly. Therefore, quantum mechanical material design was applied to identify phases with even higher phase stabilities compared to AlYB{sub 14}. Phase stability of T{sub 0.75}Y{sub 0.75}B{sub 14} (T= Sc, Ti, V, Y, Zr, Nb, Si) critically depends on the exact magnitude of charge transferred by T and Y to the B icosahedra. The highest phase stabilities have been identified for Sc{sub 0.75}Y{sub 0.75}B{sub 14}, Ti{sub 0.75}Y{sub 0.75}B{sub 14}, and Zr{sub 0.75}Y{sub 0.75}B{sub 14}. ln combination with Young's modulus values up to 517 GPa these phases are very interesting from a wear-resistance point of view. Still high synthesis temperatures limit the use of such systems onto technologically relevant substrate materials. However, amorphous B-rich solids, which can be synthesized without additional heating, exhibit attractive mechanical and electrical properties. Within these
Institute of Scientific and Technical Information of China (English)
Guo Jun-Hong; Liu Guan-Ting
2008-01-01
Using the complex variable function method and the technique of conformal mapping, the anti-plane shear problem of an elliptic hole with asymmetric collinear cracks in a one-dimensional hexagonal quasi-crystal is solved, and the exact analytic solutions of the stress intensity factors (SIFs) for mode Ⅲ problem are obtained. Under the limiting conditions, the present results reduce to the Griffith crack and many new results obtained as well, such as the circular hole with asymmetric collinear cracks, the elliptic hole with a straight crack, the mode T crack, the cross crack and so on. As far as the phonon field is concerned, these results, which play an important role in many practical and theoretical applications, are shown to be in good agreement with the classical results.
Institute of Scientific and Technical Information of China (English)
Yongbo XU; Daokui XU; Xiaohong SHAO; En-hou HAN
2013-01-01
Both the solid solution and precipitation are mainly strengthening mechanism for the magnesium-based alloys.A great number of alloying elements can be dissolved into the Mg matrix to form the solutes and precipitates.Moreover,the type of precipitates varies with different alloying elements and heat treatments,which makes it quite difficult to understand the formation mechanism of the precipitates in Mg-based alloys in depth.Thus,it is very hard to give a systematical regularity in precipitation process for the Mg-based alloys.This review is mainly focused on the formation and microstructural evolution of the precipitates,as a hot topic for the past few years,including Guinier-Preston Zones,quasicrystals and long-period stacking ordered phases formed in a number of Mg-TM-RE alloy systems,where TM =AI,Zn,Zr and RE =Y,Gd,Hd,Ce and La.
DEFF Research Database (Denmark)
Snyder, Jamie C; Brumfield, Susan K; Peng, Nan;
2011-01-01
Host cells infected by Sulfolobus turreted icosahedral virus (STIV) have been shown to produce unusual pyramid-like structures on the cell surface. These structures represent a virus-induced lysis mechanism that is present in Archaea and appears to be distinct from the holin/endolysin system...... described for DNA bacteriophages. This study investigated the STIV gene products required for pyramid formation in its host Sulfolobus solfataricus. Overexpression of STIV open reading frame (ORF) c92 in S. solfataricus alone is sufficient to produce the pyramid-like lysis structures in cells. Gene...... disruption of c92 within STIV demonstrates that c92 is an essential protein for virus replication. Immunolocalization of c92 shows that the protein is localized to the cellular membranes forming the pyramid-like structures....
Snyder, Jamie C; Brumfield, Susan K; Peng, Nan; She, Qunxin; Young, Mark J
2011-07-01
Host cells infected by Sulfolobus turreted icosahedral virus (STIV) have been shown to produce unusual pyramid-like structures on the cell surface. These structures represent a virus-induced lysis mechanism that is present in Archaea and appears to be distinct from the holin/endolysin system described for DNA bacteriophages. This study investigated the STIV gene products required for pyramid formation in its host Sulfolobus solfataricus. Overexpression of STIV open reading frame (ORF) c92 in S. solfataricus alone is sufficient to produce the pyramid-like lysis structures in cells. Gene disruption of c92 within STIV demonstrates that c92 is an essential protein for virus replication. Immunolocalization of c92 shows that the protein is localized to the cellular membranes forming the pyramid-like structures.
Schenk, Sebastian; Förster, Stefan; Meinel, Klaus; Hammer, René; Leibundgut, Bettina; Paleschke, Maximilian; Pantzer, Jonas; Dresler, Christoph; Schumann, Florian O.; Widdra, Wolf
2017-04-01
We report on the formation of a SrTiO3-derived dodecagonal oxide quasicrystal (OQC) at the interface to Pt(1 1 1). This is the second observation of a two-dimensional quasicrystal in the class of oxides. The SrTiO3-derived OQC exhibits strong similarities to the BaTiO3-derived OQC with respect to the local tiling geometry. However, the characteristic length scale of the SrTiO3-derived OQC is 1.8% smaller. Coexisting with the OQC a large scale approximant structure with a monoclinic unit cell is identified. It demonstrates the extraordinary level of complexity that oxide approximant structures can reach.
Institute of Scientific and Technical Information of China (English)
FAN Zhen-Jun; JING Xiu-Nian; ZHANG Dian-Lin
2005-01-01
@@ There is no consensus whether the electron density of states of decagonal quasicrystals has a pseudogap at the Fermi energy similar to that of the icosahedron phase. We answer this question by measuring the electronic specific heat coefficient of AlCuCo decagonal single-quasicrystals over a wide range of composition. While the average valence electron number per atom, e/a, for all the resultant samples changes only within 1.5%, from ～ 1.92 to less than 1.95. The specific heat coefficient decreases by 15% with the increasing e/a. The large change and the negative slope give strong evidence for Hume-Rothery mechanism of the decagonal phase.
Zhao, Tongtong; Lou, Shuqin; Su, Wei; Wang, Xin
2016-01-01
We propose an As2Se3-based highly nonlinear photonic quasi-crystal fiber with dual zero-dispersion wavelengths (ZDWs). Using a full-vector finite element method, the proposed fiber is optimized to obtain high nonlinear coefficient, low confinement loss and two zero-dispersion points by optimizing the structure parameters. Numerical results demonstrate that the proposed photonic quasi-crystal fiber (PQF) has dual ZDWs and the nonlinear coefficient up to 2600 W-1 km-1 within the wavelength range from 2 to 5.5 μm. Due to the introduction of the large air holes in the third ring of the proposed fiber, the ability of confining the fundamental mode field can be improved effectively and thus the low confinement loss can be obtained. The proposed PQF with high nonlinearity and dual ZDWs will have a number of potential applications in four-wave mixing, super-continuum generation, and higher-order dispersion effects.
Formation of quasicrystals in Zr46.8Ti8.2Cu7.5Ni10Be27.5 bulk glass
DEFF Research Database (Denmark)
Wanderka, N.; Macht, M. P.; Siedel, M.;
2000-01-01
The formation of the quasicrystalline phase is observed as a first step of crystallization during isothermal annealing of the Zr46.7Ti8.3Cu7.5Ni10Be27.5 bulk glass. The structure of the quasicrystals and the sequence of phase formation have been investigated by x-ray powder diffraction and transm......The formation of the quasicrystalline phase is observed as a first step of crystallization during isothermal annealing of the Zr46.7Ti8.3Cu7.5Ni10Be27.5 bulk glass. The structure of the quasicrystals and the sequence of phase formation have been investigated by x-ray powder diffraction...
Rosalie, Julian M.; Somekawa, Hidetoshi; Singh, Alok; Mukai, Toshiji
2011-07-01
Intermetallic precipitates formed in heat-treated and aged Mg-Zn and Mg-Zn-Y alloys have been investigated via electron microscopy. Coarse spheroidal precipitates formed on deformation twin boundaries contained domains belonging to either the MgZn2 hexagonal Laves phase or the monoclinic Mg4Zn7 phase. Both phases are structurally related to the quasi-crystalline phase formed in Mg-Zn-Y alloys, containing icosahedrally coordinated zinc atoms arranged as a series of broad rhombohedral units. This rhombohedral arrangement was also visible in intragranular precipitates where local regions with the structures of hexagonal MgZn2 and Mg4Zn7 were found. The orientation adopted by the MgZn2 and Mg4Zn7 phases in twin-boundary and intragranular precipitates was such that the icosahedral clusters were aligned similarly. These results highlight the close structural similarities between the precipitates of the Mg-Zn-Y alloy system.
Kah, Cherno Baba; Yu, M.; Jayanthi, C. S.; Wu, S. Y.
2014-03-01
Our previous study on one-dimensional icosahedral B12 cluster (α-B12) based chain [Bulletin of APS Annual Meeting, p265 (2013)] and ring structures has prompted us to study the two-dimensional (2D) α-B12 based structures. Recently, we have carried out a systematic molecular dynamics study on the structural stabilities and electronic properties of the 2D α-B12 based structures using the SCED-LCAO method [PRB 74, 15540 (2006)]. We have considered several types of symmetry for these 2D structures such as δ3, δ4, δ6 (flat triangular), and α' types. We have found that the optimized structures are energetically in the order of δ6 < α' < δ3 < δ4 which is different from the energy order of α'< δ6 < δ4 < δ3 found in the 2D boron monolayer sheets [ACS Nano 6, 7443 (2012)]. A detailed discussion of this study will be presented. The first author acknowledges the McSweeny Fellowship for supporting his research in this work.
Spectroscopic observation of (N2)2 dimers in free icosahedral N2 and Ar-N2 clusters
Doronin, Yu S; Samovarov, V N; Vakula, V L
2011-01-01
Supersonic-jet luminescence spectroscopy was applied to study vibronic transitions in icosahedral N2 and Ar-N2 clusters having from 100 to 400 particles per cluster. In the case of mixed Ar-N2 clusters, the w->X transitions were observed to occur in single N2 molecules in an Ar environment, that is very much in the same way as in Ar-N2 bulk samples. In N2 clusters, however, a band series was detected which was never observed earlier. In the spectra of Ar-N2 clusters, this new series coexisted with the 'bulk' w->X transitions. Our analysis demonstrated that the series should be assigned to emission of van der Waals (N2)2 dimers from inside clusters. Earlier, such dimers were only observed in molecular beams and gaseous nitrogen, this paper reports their observation in the solid phase of nitrogen suggesting that they may be the basic building blocks of small N2 clusters. Our results can be of interest from the viewpoint of producing polymeric nitrogen since (N2)2 dimers can be considered to be a starting specie...
Dai, Zhihui; Liu, Suli; Zhang, Qinghua; Bao, Jianchun; Li, Yafei; Gu, Lin
2017-07-24
Freestanding metal nanoclusters can tune, precisely and effectively, the Gibbs free energy (ΔGH) of atomic hydrogen on the surface of materials. This enables the enhancement of hydrogen evolution activity. In this paper, we report a study of freestanding Pd-Ru distorted icosahedral clusters (ico-clusters) with less than 600 atoms using a simple one-pot synthesis method. This Pd-Ru ico-cluster can be used as an efﬁcient electrocatalyst for the hydrogen evolution reaction (HER) in acidic water, which is a promising alternative to Pt. The experimental and theoretical results suggest that the fcc freestanding Pd-Ru distorted ico-clusters with less than 600 atoms ensure increased active edges and distorted defect sites that reduce the coordination number for the atoms on the catalyst surface. Furthermore, Ru is a more effective hydrogen dissociation source, while Pd has a better hydrogen storage function. Pd-Ru can tune the ΔGH of atomic hydrogen adsorbed on a catalyst and reach an optimal equilibrium state that improves the HER performance. Our studies represent a robust approach towards the development of freestanding Pd-Ru distorted ico-clusters and advanced catalysts with non-Pt content for HER and many other heterogeneous reactions. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Wu, Jianbo; Gao, Wenpei; Yang, Hong; Zuo, Jian-Min
2017-02-28
Dissolution due to atom-level etching is a major factor for the degradation of Pt-based electrocatalysts used in low-temperature polymer electrolyte membrane fuel cells. Selective surface etching is also used to precisely control shapes of nanoparticles. Dissolution kinetics of faceted metal nanoparticles in solution however is poorly understood despite considerable progress in understanding etching of two-dimensional surfaces. We report here the application of in situ liquid transmission electron microscopy for quantitative analysis of oxidative etching of cubic and icosahedral Pt nanoparticles. The experiment was carried out using a liquid flow cell containing aqueous HAuCl4 solution. The data show that oxidative etching of these faceted nanocrystals depends on the location of atoms on the surface, which evolves with time. A quantitative kinetic model was developed to account for the mass lost in electrolyte solutions over time, showing the dissolutions followed the power law relationship for Pt nanocrystals of different shapes. Dissolution coefficients of different surface sites were obtained based on the models developed in this study.
Samuha, Shmuel; Mugnaioli, Enrico; Grushko, Benjamin; Kolb, Ute; Meshi, Louisa
2014-12-01
The crystal structure of the novel Al77Rh15Ru8 phase (which is an approximant of decagonal quasicrystals) was determined using modern direct methods (MDM) applied to automated electron diffraction tomography (ADT) data. The Al77Rh15Ru8 E-phase is orthorhombic [Pbma, a = 23.40 (5), b = 16.20 (4) and c = 20.00 (5) Å] and has one of the most complicated intermetallic structures solved solely by electron diffraction methods. Its structural model consists of 78 unique atomic positions in the unit cell (19 Rh/Ru and 59 Al). Precession electron diffraction (PED) patterns and high-resolution electron microscopy (HRTEM) images were used for the validation of the proposed atomic model. The structure of the E-phase is described using hierarchical packing of polyhedra and a single type of tiling in the form of a parallelogram. Based on this description, the structure of the E-phase is compared with that of the ε6-phase formed in Al-Rh-Ru at close compositions.
Singh, Bipin K.; Thapa, Khem B.; Pandey, Praveen C.
2013-06-01
A theoretical study of optical reflectance and reflection bands of 1-D photonic quasi-crystals (Fibonacci type arrangement) composed of exponentially graded material is presented. The proposed structures consist of two different layers, one of them is of constant refractive index (L) and the other one is of exponentially graded refractive index (S) dielectric materials. Four different generations (2nd, 3rd, 4th and 5th) of the Fibonacci sequence for 10 periods in one dimension (1-D) are considered and compared in view of their optical reflectance and bandgaps for both TE and TM polarisations. Also, we proposed some heterostructures made by the combination of different Fibonacci generations and their periods to obtain suitable omnidirectional reflection band. We used the transfer matrix method (TMM) to obtain the reflectance, bandgaps and omnidirectional reflectional bandgaps (ODR) of such structures in near infrared spectrum (800-2200 nm) at different angles of incidence. We show that ODR exists in these types of structures. The number of ODRs and total bandgap depend on the Fibonacci generations. Extraordinary ODR bandgaps are obtained in the case of heterostructures formed by the combination of different generations of the Fibonacci sequence. The ODR for these structures is similar to the ODR of photonic crystals containing left-handed materials. This work would be useful to study the Fibonacci type photonic crystals having graded index materials and also it will open new window to design several photonic crystal devices like sensors, reflectors, etc. in the infrared region.
Singh, Bipin K.; Pandey, Praveen C.
2014-06-01
In this paper, we present an analytical study on the reflection properties of light through one-dimensional (1-D) quasi-periodic multilayer structures. The considered structures are as follows: F7, F8, F9, (F2)10, (F3)10 and some combinations such as: [(F2)10 (F7) (F2)10], [(F2)10 (F8) (F2)10], [(F3)10 (F7) (F3)10], [(F3)10 (F8) (F3)10], [(F2)10(F3)10], [(F2)10 (F7) (F3)10] and [(F2)10 (F8) (F3)10], where (Fj)n represents n period of the Fibonacci sequence of jth generation. These multilayer structures are considered of two types of layers. One type of layer is considered of graded material like normal, linear or exponential graded material, and the second type of layer is considered of constant refractive index material. Transfer matrix method is utilized to calculate the reflection spectra and localization modes of such structures in the frequency range 150-450 THz. This work would provide the basis of understanding of the effect of graded materials on the reflection and localization modes in Fibonacci photonic quasicrystal structures and obtained spectra can be used in the recognition of grading of materials. The considered heterostructures provide the broad reflection band and some localization modes in the calculated region.
Institute of Scientific and Technical Information of China (English)
Guangze Han; Xiaoyan Wang
2015-01-01
Dynamical properties of liquid in nano-channels attract much interest because of their applications in engineer-ing and biological systems. The transfer behavior of liquid confined within nanopores differs significantly from that in the bulk. Based on the simple quasicrystal model of liquid, analytical expressions of self-diffusion coeffi-cient both in bulk and in slit nanopore are derived from the Stokes–Einstein equation and the modified Eyring's equation for viscosity. The local self-diffusion coefficient in different layers of liquid and the global self-diffusion coefficient in the slit nanopore are deduced from these expressions. The influences of confinement by pore wal s, pore widths, liquid density, and temperature on the self-diffusion coefficient are investigated. The results indicate that the self-diffusion coefficient in nanopore increases with the pore width and approaches the bulk value as the pore width is sufficiently large. Similar to that in bulk state, the self-diffusion coefficient in nanopore decreases with the increase of density and the decrease of temperature, but these dependences are weaker than that in bulk state and become even weaker as the pore width decreases. This work provides a simple method to capture the physical behavior and to investigate the dynamic properties of liquid in nanopores.
Institute of Scientific and Technical Information of China (English)
DAI Tao; ZHU Xing; ZHANG Bei; ZHANG Zhen-Sheng; LIU Dan; WANG Xiao; BAO Kui; KANG Xiang-Ning; XU Jun; Yu Da-Peng
2007-01-01
A two-dimensional array of dodecagonal photonic quasicrystal(12PQC)is fabricated on the surface of current injected GaN-based LEDs to out-couple guided modes.The spatially-resolved surface light extraction mapping of 12PQC is observed and compared with that of triangular lattice photonic crystal (3PC)by microscopic electrical luminescence and scanning near-field microscopy.The higher enhancement factor of 12PQC is obtained to be larger than that of 3PC.It is shown that 12PQC is more favourable and efficient for light extraction of guided lights.
Gracia-Espino, Eduardo; Hu, Guangzhi; Shchukarev, Andrey; Wågberg, Thomas
2014-05-01
Studies on noble-metal-decorated carbon nanostructures are reported almost on a daily basis, but detailed studies on the nanoscale interactions for well-defined systems are very rare. Here we report a study of reduced graphene oxide (rGOx) homogeneously decorated with palladium (Pd) nanoclusters with well-defined shape and size (2.3 ± 0.3 nm). The rGOx was modified with benzyl mercaptan (BnSH) to improve the interaction with Pd clusters, and N,N-dimethylformamide was used as solvent and capping agent during the decoration process. The resulting Pd nanoparticles anchored to the rGOx-surface exhibit high crystallinity and are fully consistent with six-shell cuboctahedral and icosahedral clusters containing ~600 Pd atoms, where 45% of these are located at the surface. According to X-ray photoelectron spectroscopy analysis, the Pd clusters exhibit an oxidized surface forming a PdO(x) shell. Given the well-defined experimental system, as verified by electron microscopy data and theoretical simulations, we performed ab initio simulations using 10 functionalized graphenes (with vacancies or pyridine, amine, hydroxyl, carboxyl, or epoxy groups) to understand the adsorption process of BnSH, their further role in the Pd cluster formation, and the electronic properties of the graphene-nanoparticle hybrid system. Both the experimental and theoretical results suggest that Pd clusters interact with functionalized graphene by a sulfur bridge while the remaining Pd surface is oxidized. Our study is of significant importance for all work related to anchoring of nanoparticles on nanocarbon-based supports, which are used in a variety of applications.
Ektarawong, A.; Simak, S. I.; Alling, B.
2016-08-01
We investigate the thermodynamic stability of carbon-rich icosahedral boron carbide at different compositions, ranging from B4C to B2C , using first-principles calculations. Apart from B4C , generally addressed in the literature, B2.5C , represented by B10C2p (C-C), where Cp and (C-C) denote a carbon atom occupying the polar site of the icosahedral cluster and a diatomic carbon chain, respectively, is predicted to be thermodynamically stable under high pressures with respect to B4C as well as pure boron and carbon phases. The thermodynamic stability of B2.5C is determined by the Gibbs free energy G as a function of pressure p and temperature T , in which the contributions from the lattice vibrations and the configurational disorder are obtained within the quasiharmonic and the mean-field approximations, respectively. The stability range of B2.5C is then illustrated through the p -T phase diagrams. Depending on the temperatures, the stability range of B2.5C is predicted to be within the range between 40 and 67 GPa. At T ≳ 500 K, the icosahedral Cp atoms in B2.5C configurationally disorder at the polar sites. By investigating the properties of B2.5C , e.g., elastic constants and phonon and electronic density of states, we demonstrate that B2.5C is both mechanically and dynamically stable at zero pressure, and is an electrical semiconductor. Furthermore, based on the sketched phase diagrams, a possible route for experimental synthesis of B2.5C as well as a fingerprint for its characterization from the simulations of x-ray powder diffraction pattern are suggested.
Maaty, Walid S A; Ortmann, Alice C; Dlakić, Mensur; Schulstad, Katie; Hilmer, Jonathan K; Liepold, Lars; Weidenheft, Blake; Khayat, Reza; Douglas, Trevor; Young, Mark J; Bothner, Brian
2006-08-01
Icosahedral nontailed double-stranded DNA (dsDNA) viruses are present in all three domains of life, leading to speculation about a common viral ancestor that predates the divergence of Eukarya, Bacteria, and Archaea. This suggestion is supported by the shared general architecture of this group of viruses and the common fold of their major capsid protein. However, limited information on the diversity and replication of archaeal viruses, in general, has hampered further analysis. Sulfolobus turreted icosahedral virus (STIV), isolated from a hot spring in Yellowstone National Park, was the first icosahedral virus with an archaeal host to be described. Here we present a detailed characterization of the components forming this unusual virus. Using a proteomics-based approach, we identified nine viral and two host proteins from purified STIV particles. Interestingly, one of the viral proteins originates from a reading frame lacking a consensus start site. The major capsid protein (B345) was found to be glycosylated, implying a strong similarity to proteins from other dsDNA viruses. Sequence analysis and structural predication of virion-associated viral proteins suggest that they may have roles in DNA packaging, penton formation, and protein-protein interaction. The presence of an internal lipid layer containing acidic tetraether lipids has also been confirmed. The previously presented structural models in conjunction with the protein, lipid, and carbohydrate information reported here reveal that STIV is strikingly similar to viruses associated with the Bacteria and Eukarya domains of life, further strengthening the hypothesis for a common ancestor of this group of dsDNA viruses from all domains of life.
Kelton, K. F.; Gangopadhyay, Anup K.; Lee, G. W.; Hyers, Robert W.; Rathz, T. J.; Robinson, Michael B.; Rogers, Jan R.
2003-01-01
From extensive ground based work on the phase diagram and undercooling studies of Ti-Zr-Ni alloys, have clearly identified the composition of three different phases with progressively increasing polytetrahedral order such as, (Ti/Zr), the C14 Laves phase, and the i-phase, that nucleate directly from the undercooled liquid. The reduced undercooling decreases progressively with increasing polytetrahedral order in the solid, supporting Frank s hypothesis. A new facility for direct measurements of the structures and phase transitions in undercooled liquids (BESL) was developed and has provided direct proof of the primary nucleation of a metastable icosahedral phase in some Ti-Zr-Ni alloys. The first measurements of specific heat and viscosity in the undercooled liquid of this alloy system have been completed. Other than the importance of thermo-physical properties for modeling nucleation and growth processes in these materials, these studies have also revealed some interesting new results (such as a maximum of C(sup q, sub p) in the undercooled state). These ground-based results have clearly established the necessary background and the need for conducting benchmark nucleation experiments at the ISS on this alloy system.
Acidities of closo-1-COOH-1,7-C2B10H11 and amino acids based on icosahedral carbaboranes.
Dávalos, Juan Z; González, Javier; Ramos, Rocío; Hnyk, Drahomír; Holub, Josef; Santaballa, J Arturo; Canle-L, Moisés; Oliva, Josep M
2014-04-17
Carborane clusters are not found in Nature and are exclusively man-made. In this work we study, both experimentally and computationally, the gas-phase acidity (measured GA = 1325 kJ·mol(-1), computed GA = 1321 kJ·mol(-1)) and liquid-phase acidity (measured pKa = 2.00, computed pKa = 1.88) of the carborane acid closo-1-COOH-1,7-C2B10H11. The experimental gas-phase acidity was determined with electrospray tandem mass spectrometry (ESI/MS), by using the extended Cooks kinetic method (EKM). Given the similar spatial requirements of the title icosahedral cage and benzene and the known importance of aminoacids as a whole, such a study is extended, within an acid-base context, to corresponding ortho, meta, and para amino acids derived from icosahedral carborane cages, 1-COOH-n-NH2-1, n-R with {R = C2B10H10, n = 2, 7, 12}, and from benzene {R = C6H4, n = 2, 3, 4}. A remarkable difference is found between the proportion of neutral versus zwitterion structures in water for glycine and the carborane derived amino acids.
Design of Three-shell Icosahedral Matryoshka Clusters A@B12@A20 (A = Sn, Pb; B = Mg, Zn, Cd, Mn)
Huang, Xiaoming; Zhao, Jijun; Su, Yan; Chen, Zhongfang; King, R. Bruce
2014-11-01
We propose a series of icosahedral matryoshka clusters of A@B12@A20 (A = Sn, Pb; B = Mg, Zn, Cd), which possess large HOMO-LUMO gaps (1.29 to 1.54 eV) and low formation energies (0.06 to 0.21 eV/atom). A global minimum search using a genetic algorithm and density functional theory calculations confirms that such onion-like three-shell structures are the ground states for these A21B12 binary clusters. All of these icosahedral matryoshka clusters, including two previously found ones, i.e., [As@Ni12@As20]3- and [Sn@Cu12@Sn20]12-, follow the 108-electron rule, which originates from the high Ih symmetry and consequently the splitting of superatom orbitals of high angular momentum. More interestingly, two magnetic matryoshka clusters, i.e., Sn@Mn12@Sn20 and Pb@Mn12@Pb20, are designed, which combine a large magnetic moment of 28 µB, a moderate HOMO-LUMO gap, and weak inter-cluster interaction energy, making them ideal building blocks in novel magnetic materials and devices.
Directory of Open Access Journals (Sweden)
Satish S. Jalisatgi
2013-07-01
Full Text Available An icosahedral closo-B122− scaffold based nano-sized assembly capable of carrying a high payload of Gd3+-chelates in a sterically crowded configuration is developed by employing the azide-alkyne click reaction. The twelve copies of DO3A-t-Bu-ester ligands were covalently attached to an icosahedral closo-B122− core via suitable linkers through click reaction. This nanomolecular structure supporting a high payload of Gd3+-chelate is a new member of the closomer MRI contrast agents that we are currently developing in our laboratory. The per Gd ion relaxivity (r1 of the newly synthesized MRI contrast agent was obtained in PBS, 2% tween/PBS and bovine calf serum using a 7 Tesla micro MRI instrument and was found to be slightly higher (r1 = 4.7 in PBS at 25 °C compared to the clinically used MRI contrast agents Omniscan (r1 = 4.2 in PBS at 25 °C and ProHance (r1 = 3.1 in PBS at 25 °C.
Evidence of a stable binary CdCa quasicrystalline phase
DEFF Research Database (Denmark)
Jiang, Jianzhong; Jensen, C.H.; Rasmussen, A.R.;
2001-01-01
Quasicrystals with a primitive icosahedral structure and a quasilattice constant of 5.1215 Angstrom have been synthesized in a binary Cd-Ca system. The thermal stability of the quasicrystal has been investigated by in situ high-temperature x-ray powder diffraction using synchrotron radiation. It ....... It is demonstrated that the binary CdCa quasicrystal is thermodynamic stable up to its melting temperature. The linear thermal expansion coefficient of the quasicrystal is 2.765x10(-5) K-1. (C) 2001 American Institute of Physics.......Quasicrystals with a primitive icosahedral structure and a quasilattice constant of 5.1215 Angstrom have been synthesized in a binary Cd-Ca system. The thermal stability of the quasicrystal has been investigated by in situ high-temperature x-ray powder diffraction using synchrotron radiation...
Jana, Partha P; Lidin, Sven
2015-02-02
The η phase in the Au-Cd binary system has been synthesized, and the structure has been analyzed by single-crystal X-ray diffraction. The compound η-AuCd(4) crystallizes in the hexagonal space group P6(3)/m (No. 176). The unit cell contains ∼273 atoms. The compound AuCd(4) represents a √3a × √3a × c superstructure of the AgMg(4) type. The structure can be well described by icosahedral and trigonal-prismatic clusters. A phase transition to the high-temperature ε phase occurs exothermically at around 578 K. The compound is formed at a sharp valence electron concentration of 1.8 e/a. The compound can be understood within the framework of the Hume-Rothery stabilization mechanism.
Shackelford, Scott A; Belletire, John L; Boatz, Jerry A; Schneider, Stefan; Wheaton, Amanda K; Wight, Brett A; Hudgens, Leslie M; Ammon, Herman L; Strauss, Steven H
2009-06-18
Ten new salts that pair triazolium and imidazolium cations with closo-icosahedral anions [B(12)H(12)](2-) and [CB(11)H(12)](-) were synthesized in water solvent using an open-air, benchtop method. These unreported [Heterocyclium](2)[B(12)H(12)] and [Heterocyclium][CB(11)H(12)] salts extend reports of [Imidazolium][CB(11)H(12)] and [Pyridinium][CB(11)H(12)] salts that were synthesized in anhydrous organic solvents under an inert atmosphere with glovebox or Schlenk techniques. Spectroscopic data, melting points, and densities are reported for each salt. Single-crystal X-ray structures are provided for the five new [B(12)H(12)](2-) salts.
Root lattices and quasicrystals
Baake, M.; Joseph, D.; Kramer, P.; Schlottmann, M.
1990-10-01
It is shown that root lattices and their reciprocals might serve as the right pool for the construction of quasicrystalline structure models. All noncrystallographic symmetries observed so far are covered in minimal embedding with maximal symmetry.
Shi, Jingxing; Pollard, Michael E; Angeles, Cesar A; Chen, Ruiqi; Gates, J C; Charlton, M D B
2017-05-12
Coupling between free space components and slab waveguides is a common requirement for integrated optical devices, and is typically achieved by end-fire or grating coupling. Power splitting and distribution requires additional components. Usually grating couplers are used in combination with MMI/Y-splitters to do this task. In this paper, we present a photonic crystal device which performs both tasks simultaneously and is able to couple light at normal incidence and near normal incidence. Our approach is scalable to large channel counts with little impact on device footprint. We demonstrate in normal incidence coupling with multi-channel splitting for 785 nm light. Photonic crystals are etched into single mode low refractive index SiON film on both SiO2/Si and borosilicate glass substrate. Triangular lattices are shown to provide coupling to 6 beams with equal included angle (60°), while a quasi-crystal lattice with 12-fold rotational symmetry yields coupling to 12 beams with equal included angle (30°). We show how to optimize the lattice constant to achieve efficient phase matching between incident and coupled mode wave vectors, and how to adjust operating wavelength from visible to infrared wavelengths.
Abe, H; Ueno, T; Nakao, H; Matsuo, Y; Ohshima, K; Matsumoto, H
2003-01-01
Non-uniform distortion induced by superstructure domains has been observed during the ordering process of an order-disorder transformation in a single decagonal quasicrystal of Al sub 7 sub 2 Ni sub 2 sub 0 Co sub 8. The full width at half maximum (FWHM) of the fundamental reflections increased below the transformation temperature, T sub c. At the same time, the integrated intensity of the fundamental reflections varied drastically at T sub c. A small hysteresis was also observed in the temperature dependences of both the FWHM and the integrated intensity of the fundamental reflections. Peak broadening of the fundamental reflections is predominantly dependent on |G sup p sup a sup r | below T sub c. In addition, the weak dependence of the peak broadening with |G sup p sup e sup r sup p | is extracted from the observed FWHM of the fundamental reflections. After deconvolution, the FWHM of the fundamental reflections appears to be a linear combination of |G sup p sup a sup r | and |G sup p sup e sup r sup p |. C...
Directory of Open Access Journals (Sweden)
J. Thuburn
2014-05-01
Full Text Available A new algorithm is presented for the solution of the shallow water equations on quasi-uniform spherical grids. It combines a mimetic finite volume spatial discretization with a Crank–Nicolson time discretization of fast waves and an accurate and conservative forward-in-time advection scheme for mass and potential vorticity (PV. The algorithm is implemented and tested on two families of grids: hexagonal–icosahedral Voronoi grids, and modified equiangular cubed-sphere grids. Results of a variety of tests are presented, including convergence of the discrete scalar Laplacian and Coriolis operators, advection, solid body rotation, flow over an isolated mountain, and a barotropically unstable jet. The results confirm a number of desirable properties for which the scheme was designed: exact mass conservation, very good available energy and potential enstrophy conservation, consistent mass, PV and tracer transport, and good preservation of balance including vanishing ∇ × ∇, steady geostrophic modes, and accurate PV advection. The scheme is stable for large wave Courant numbers and advective Courant numbers up to about 1. In the most idealized tests the overall accuracy of the scheme appears to be limited by the accuracy of the Coriolis and other mimetic spatial operators, particularly on the cubed-sphere grid. On the hexagonal grid there is no evidence for damaging effects of computational Rossby modes, despite attempts to force them explicitly.
Yu, M; Chaudhuri, I; Leahy, C; Wu, S Y; Jayanthi, C S
2009-05-14
Structures and relative stabilities of carbon clusters belonging to different families have been investigated for diameters d simulation. Carbon clusters studied include fullerenes and fullerene-derived structures (e.g., cages and onions), icosahedral structures, bucky-diamond structures, and clusters cut from the bulk diamond with spherical and facetted truncations. The reason for using a semiempirical MD is partly due to the large number of different cases (or carbon allotropes) investigated and partly due to the size of the clusters investigated in this work. The particular flavor of the semiempirical MD scheme is based on a self-consistent and environment-dependent Hamiltonian developed in the framework of linear combination of atomic orbitals. We find that (i) among the families of carbon clusters investigated, fullerene structures have the lowest energy with the relative energy ordering being E(fullerene) structures is likely at d approximately 8 nm, (iii) the highest occupied molecular orbital-lowest unoccupied molecular orbital gap as a function of the diameter for the case of fullerenes shows an oscillatory behavior with the gap ranging from 2 eV to 6 meV, and the gap approaching that of gapless graphite for d > 3.5 nm, and (iv) there can be three types of phase transformations depending on the manner of heating and cooling in our simulated annealing studies: (a) a bucky-diamond structure --> an onionlike structure, (b) an onionlike --> a cage structure, and (c) a bucky-diamond --> a cage structure.
Miyazaki, Naoyuki; Higashiura, Akifumi; Higashiura, Tomoko; Akita, Fusamichi; Hibino, Hiroyuki; Omura, Toshihiro; Nakagawa, Atsushi; Iwasaki, Kenji
2016-02-01
The minor outer capsid protein P2 of Rice dwarf virus (RDV), a member of the genus Phytoreovirus in the family Reoviridae, is essential for viral cell entry. Here, we clarified the structure of P2 and the interactions to host insect cells. Negative stain electron microscopy (EM) showed that P2 proteins are monomeric and flexible L-shaped filamentous structures of ∼20 nm in length. Cryo-EM structure revealed the spatial arrangement of P2 in the capsid, which was prescribed by the characteristic virion structure. The P2 proteins were visualized as partial rod-shaped structures of ∼10 nm in length in the cryo-EM map and accommodated in crevasses on the viral surface around icosahedral 5-fold axes with hydrophobic interactions. The remaining disordered region of P2 assumed to be extended to the radial direction towards exterior. Electron tomography clearly showed that RDV particles were away from the cellular membrane at a uniform distance and several spike-like densities, probably corresponding to P2, connecting a viral particle to the host cellular membrane during cell entry. By combining the in vitro and in vivo structural information, we could gain new insights into the detailed mechanism of the cell entry of RDV.
Energy Technology Data Exchange (ETDEWEB)
Jakse, N.; Pasturel, A. [Sciences et Ingénierie des Matériaux et Procédés, UMR CNRS 5266, Grenoble Université Alpes, BP 75, 38402 Saint-Martin d’Hères Cedex (France)
2015-08-28
We use ab initio molecular dynamics simulations to study the correlation between the local ordering and the dynamic properties of liquid Al{sub 80}Ni{sub 20} alloy upon cooling. Our results evidence a huge increase of local icosahedral ordering (ISRO) in the undercooled regime which is more developed around Ni than Al atoms. We show that ISRO has a strong impact on self-diffusion coefficients of both species and is at the origin of their crossover from Arrhenius to non-Arrhenius behavior around a crossover temperature T{sub X} = 1000 K, located in the undercooled region. We also clearly identify that this temperature corresponds to the development of dynamic heterogeneities and to the breakdown of the Stokes-Einstein relation. At temperatures below this crossover, we find that the behavior of the diffusion and relaxation dynamics is mostly incompatible with predictions of the mode-coupling theory. Finally, an analysis of the van Hove function indicates that the crossover temperature T{sub X} marks the onset of a change in the diffusion mechanism from a normal flow to an activated process with hopping. From these results, the glass-forming ability of the alloy is discussed.
Noël, Yves; De La Pierre, Marco; Zicovich-Wilson, Claudio M; Orlando, Roberto; Dovesi, Roberto
2014-07-14
The properties of the (n,n) icosahedral family of carbon fullerenes up to n = 10 (6000 atoms) have been investigated through ab initio quantum-mechanical simulation by using a Gaussian type basis set of double zeta quality with polarization functions (84,000 atomic orbitals for the largest case), the hybrid B3LYP functional and the CRYSTAL14 code featuring generalization of symmetry treatment. The geometry of giant fullerenes shows hybrid features, between a polyhedron and a sphere; as n increases, it approaches the former. Hexagon rings at face centres take a planar, graphene-like configuration; the 12 pentagon rings at vertices impose, however, a severe structural constraint to which hexagon rings at the edges must adapt smoothly, adopting a bent (rather than sharp) transversal profile and an inward longitudinal curvature. The HOMO and LUMO electronic levels, as well as the band gap, are well described using power laws. The gap is predicted to become zero for n ≥ 34 (69,360 atoms). The atomic excess energy with respect to the ideal graphene sheet goes to zero following the log(Nat)/Nat law, which is well described through the continuum elastic theory applied to graphene; the limits for the adopted model are briefly outlined. Compared to larger fullerenes of the series, C60 shows unique features with respect to all the considered properties; C240 presents minor structural and energetic peculiarities, too.
Law-Hine, Didier; Zeghal, Mehdi; Bressanelli, Stéphane; Constantin, Doru; Tresset, Guillaume
2016-08-10
Viruses are astonishing edifices in which hundreds of molecular building blocks fit into the final structure with pinpoint accuracy. We established a robust kinetic model accounting for the in vitro self-assembly of a capsid shell derived from an icosahedral plant virus by using time-resolved small-angle X-ray scattering (TR-SAXS) data at high spatiotemporal resolution. By implementing an analytical model of a spherical patch into a global fitting algorithm, we managed to identify a major intermediate species along the self-assembly pathway. With a series of data collected at different protein concentrations, we showed that free dimers self-assembled into a capsid through an intermediate resembling a half-capsid. The typical lifetime of the intermediate was a few seconds and yet the presence of so large an oligomer was not reported before. The progress in instrumental detection along with the development of powerful algorithms for data processing contribute to shedding light on nonequilibrium processes in highly complex systems such as viruses.
Cotmore, Susan F; Tattersall, Peter
2012-01-01
The linear single-stranded DNA genome of minute virus of mice can be ejected, in a 3'-to-5' direction, via a cation-linked uncoating reaction that leaves the 5' end of the DNA firmly complexed with its otherwise intact protein capsid. Here we compare the phenotypes of four mutants, L172T, V40A, N149A, and N170A, which perturb the base of cylinders surrounding the icosahedral 5-fold axes of the virus, and show that these structures are strongly implicated in 3'-to-5' release. Although noninfectious at 37°C, all mutants were viable at 32°C, showed a temperature-sensitive cell entry defect, and, after proteolysis of externalized VP2 N termini, were unable to protect the VP1 domain, which is essential for bilayer penetration. Mutant virus yields from multiple-round infections were low and were characterized by the accumulation of virions containing subgenomic DNAs of specific sizes. In V40A, these derived exclusively from the 5' end of the genome, indicative of 3'-to-5' uncoating, while L172T, the most impaired mutant, had long subgenomic DNAs originating from both termini, suggesting additional packaging portal defects. Compared to the wild type, genome release in vitro following cation depletion was enhanced for all mutants, while only L172T released DNA, in both directions, without cation depletion following proteolysis at 37°C. Analysis of progeny from single-round infections showed that uncoating did not occur during virion assembly, release, or extraction. However, unlike the wild type, the V40A mutant extensively uncoated during cell entry, indicating that the V40-L172 interaction restrains an uncoating trigger mechanism within the endosomal compartment.
Kern, Bastian; Jöckel, Patrick
2016-10-01
Numerical climate and weather models have advanced to finer scales, accompanied by large amounts of output data. The model systems hit the input and output (I/O) bottleneck of modern high-performance computing (HPC) systems. We aim to apply diagnostic methods online during the model simulation instead of applying them as a post-processing step to written output data, to reduce the amount of I/O. To include diagnostic tools into the model system, we implemented a standardised, easy-to-use interface based on the Modular Earth Submodel System (MESSy) into the ICOsahedral Non-hydrostatic (ICON) modelling framework. The integration of the diagnostic interface into the model system is briefly described. Furthermore, we present a prototype implementation of an advanced online diagnostic tool for the aggregation of model data onto a user-defined regular coarse grid. This diagnostic tool will be used to reduce the amount of model output in future simulations. Performance tests of the interface and of two different diagnostic tools show, that the interface itself introduces no overhead in form of additional runtime to the model system. The diagnostic tools, however, have significant impact on the model system's runtime. This overhead strongly depends on the characteristics and implementation of the diagnostic tool. A diagnostic tool with high inter-process communication introduces large overhead, whereas the additional runtime of a diagnostic tool without inter-process communication is low. We briefly describe our efforts to reduce the additional runtime from the diagnostic tools, and present a brief analysis of memory consumption. Future work will focus on optimisation of the memory footprint and the I/O operations of the diagnostic interface.
Pundt, A.; Dornheim, M.; Guerdane, M.; Teichler, H.; Ehrenberg, H.; Reetz, M. T.; Jisrawi, N. M.
2002-06-01
An in situ synchrotron radiation study of quasi-free five nanometer-sized palladium clusters during hydrogen absorption is combined with molecular dynamics simulations to investigate the structural development. In the diffraction patterns, strong intensity changes are found that provide evidence for a structural phase transformation that is significantly different from the α α' Pd H bulk phase transition. The structural transition is reversible and driven by the hydrogen concentration. The intensity changes are consistent with a cubic-to-icosahedral structural phase transition obtained in molecular dynamical simulations using embedded-atom-method potentials.
Energy Technology Data Exchange (ETDEWEB)
Hewage, Jinasena W., E-mail: jinasena@chem.ruh.ac.lk
2016-05-01
Core/shell formation and surface segregation of multi shell icosahedral bimetallic silver-palladium nanostructures with the size of 55 and 147 atoms were studied by using the Molecular Dynamics simulations, and calculating Helmholtz free energy changes in the penetration of palladium atoms from shell to core, core to shell transition of silver and melting temperatures by using statistical mechanical densities of states. In 55 atoms icosahedra, two core–shell motifs, Ag{sub 13}Pd{sub 42} and Pd{sub 13}Ag{sub 42} with their isomers Pd{sub 13}(Pd{sub 29}Ag{sub 13}) and Ag{sub 13}(Ag{sub 29}Pd{sub 13}) were considered. Similarly in 147 atoms icosahedra, all mutations corresponding to the occupations of either silver atoms or palladium atoms in the core, inner shell or outer shell and their isomers generated by interchanging thirteen core atoms with thirteen atoms of the other type in the inner and outer shells were considered. It is found that the palladium-core clusters are more stable than the silver-core clusters and cohesive energy increases with the palladium composition. Phase transition of each cluster was studied by means of constant volume heat capacity. The trend in variation of melting temperature is accordance with the energy trend. Helmholtz free energy changes in palladium penetration, core to shell transition of silver and in surface mixing and segregation revealed the thermodynamic stability of the formation of Pd{sub core}Ag{sub shell} structures especially at silver rich environment and the surface segregation of silver. - Highlights: • Nanostructures of Pd{sub m}Ag{sub n} clusters for m + n = 55 and 147 have been studied. • Structures favor the formation of palladium-core surrounded by silver shell. • Calculated thermodynamic parameters confirm the energetic results. • Core/shell formation is favored at concentration of silver. • Silver segregation on surface while palladium penetration to core is observed.
DEFF Research Database (Denmark)
Jiang, Jianzhong; Zhuang, Yanxin; Rasmussen, Helge Kildahl
2001-01-01
The effect of pressure on the formation of quasicrystals and the amorphous-to-quasicrystalline phase transformation kinetics in the supercooled liquid region for a Zr65Al7.5Ni10Cu7.5Ag10 metallic glass have been investigated by in situ high-pressure and high-temperature nonisothermal and isothermal...... and growth models together with the Johnson-Mehl-Avrami model. The Avrami exponent was found to be near I at all four temperatures, also indicating that atomic diffusion might involve in the amorphous-to-quasicrystalline phase transformation for the Zr65Cu7.5Al7.5Ni10Ag10 metallic glass. It is found...
Institute of Scientific and Technical Information of China (English)
周彦斌; 刘官厅
2015-01-01
用复变函数方法和保角变换研究准晶压电材料中椭圆带不对称裂纹的栿型问题。根据压电准晶材料的基本方程，利用点群的对称性，导出一维六方准晶压电材料反平面问题的控制方程，并利用 Cauchy 积分公式，得到在电不可通边界下的裂纹尖端场的强度因子和机械能释放率的解析表达式。%This paper adopted variable function method and the technique of conformal mapping to study the anti-plane problem of two asymmetrical edge cracks emanating from an elliptical hole of piezoe-lectricity of onedimensional hexagonal quasicrystals.Based on the fundamental equations of peizoelasticity of quasicrystal materials and the symmetry of onedimensional hexagonal quasicrystals,one-dimensional piezoelectric crystal material control equations of antiplane problem were derived.Using Cauchy integral formula,the analytical expressions of the field intensity factors and the mechanical strain enegy rete were presented with the assumption that the crack were electrically impermeable.
Hofstadter butterfly of a quasicrystal
Fuchs, Jean-Noël; Vidal, Julien
2016-11-01
The energy spectrum of a tight-binding Hamiltonian is studied for the two-dimensional quasiperiodic Rauzy tiling in a perpendicular magnetic field. This spectrum known as a Hofstadter butterfly displays a very rich pattern of bulk gaps that are labeled by four integers, instead of two for periodic systems. The role of phason-flip disorder is also investigated in order to extract genuinely quasiperiodic properties. This geometric disorder is found to only preserve main quantum Hall gaps.
Synthesis of quasicrystalline film of Al–Ga–Pd–Mn alloy
Energy Technology Data Exchange (ETDEWEB)
Yadav, T.P., E-mail: yadavtp@gmail.com; Singh, Devinder; Shahi, Rohit R.; Shaz, M.A.; Tiwari, R.S.; Srivastava, O.N.
2013-05-01
Present work describes the synthesis of Al (Ga)–Pd–Mn quasicrystalline films via flash evaporation followed by annealing. The icosahedral quasicrystal of Al{sub 65}Ga{sub 5}Pd{sub 17}Mn{sub 13} alloy has been used as a precursor material. An amorphous phase with very fine icosahedral grain was found in the as-deposited films of ∼ 1.5 μm thickness. After annealing at 300 °C for 120 h, the film completely transformed into an icosahedral phase showing micron size islands, these are precipitated on the surface of film. The X-ray diffraction and transmission electron microscopy confirms the formation of icosahedral phase. The energy dispersive X-ray analysis reveals that the final stoichiometry is maintained in the film. The formation of icosahedral Al–Ga–Pd–Mn film provides opportunities to investigate the useful properties of quasicrystals including the surface characteristics, which may well enhance the scientific interest in applied aspect of quasicrystals. - Highlights: • Al (Ga)–Pd–Mn quasicrystalline films synthesized via flash evaporation technique • Films synthesized by this method have a negligibly small change in composition. • Films provide surface characteristics which open up applied aspects of quasicrystals.
Energy Technology Data Exchange (ETDEWEB)
Coddens, G. [Laboratoire Leon Brillouin (LLB) - Centre d`Etudes de Saclay, 91 - Gif-sur-Yvette (France); Soulie, E. [CEA Centre d`Etudes de Saclay, 91 - Gif-sur-Yvette (France). Dept. de Recherche sur l`Etat Condense, les Atomes et les Molecules
1994-12-31
In order to better understand the crystal structure and the atomic skip or phason in quasi-crystals, three samples of the AlFeCu ternary alloy have been experimentally studied: Al{sub 62}Cu{sub 25.5}Fe{sub 12.5} (perfect sample), Al{sub 63}Cu{sub 24.5}Fe{sub 12.5} (non-perfect sample), Al{sub 50}Cu{sub 25}Fe{sub 25} (beta phase). Quasielastic neutron scattering variations with temperature and Q were recorded and signals have been enhanced through the use of isotope labelled samples. 4 figs., 2 tabs., 19 refs.
Institute of Scientific and Technical Information of China (English)
李梧; 杜丽萍
2014-01-01
研究平面弹性中点群10mm 十次对称二维准晶和经典弹性半无限裂纹的 Dugdale 模型问题。采用保角变换和复分析理论，将这个问题转化成一组函数方程，从而推导出相应的应力强度因子和内聚力区域。结果显示，准晶声子场与各向同性体应力强度因子、内聚力区域尺寸是一致的。%The present study aims at determining the solutions of the Dugdale model for a semi-infinite crack body and point group 10mm decagonal quasicrystals.Conformal mapping and complex analysis theory are employed here,and the analytical approach leads to establish a few equations,which allows the exact calculation of the corresponding stress intensity factors and the size of cohesive force zone.The results show that the stress intensity factors and the cohesive force zone size of quasicrystals and isotropic body are consistent in phonon field,and provide a theoretical basis for the fracture analysis of them.
Energy Technology Data Exchange (ETDEWEB)
Hewage, Jinasena W., E-mail: jinasena@chem.ruh.ac.lk
2015-01-15
Structure, energetic and thermodynamic properties of multi shell icosahedral bimetallic nickel–palladium nanostructures with the size of 55 and 147 atoms were studied by using the molecular dynamics simulations and the microcanonical ensemble version of multiple histogram method. In 55 atoms icosahedra, two core–shell motifs, Ni{sub 13}Pd{sub 42} and Pd{sub 13}Ni{sub 42} with their isomers Pd{sub 13}(Pd{sub 29}Ni{sub 13}) and Ni{sub 13}(Ni{sub 29}Pd{sub 13}) were considered. Similarly in 147 atoms icosahedra, all mutations corresponding to the occupations of either nickel atoms or palladium atoms in the core, inner shell or outer shell and their isomers generated by interchanging thirteen core atoms with thirteen atoms of the other type in the inner and outer shells were considered. It is found that the nickel-core clusters are more stable than the palladium-core clusters and cohesive energy increases with the nickel composition. Phase transition of each cluster was studied by means of constant volume heat capacity. The trend in variation of melting temperature is opposite to the energy trend and special increase in melting points was observed for nickel-core isomers compared to the palladium-core isomers. Helmholtz free energy change with temperature for shell to core interchange of thirteen atoms revealed the thermodynamic stability of the formation of Ni{sub core}Pd{sub shell} structures and the surface segregation of palladium. - Highlights: • Nanostructures of Ni{sub m}Pd{sub n} clusters for m + n = 55 and 147 have been studied. • Structures favor the formation of nickel-core surrounded by palladium atoms. • In general, it appears the increase of cohesive energy with the nickel composition. • Calculated thermodynamic parameters confirm the energetic results. • Results show also the palladium segregation on the surface.
Niwa, Yosuke; Fujii, Yosuke; Sawa, Yousuke; Iida, Yosuke; Ito, Akihiko; Satoh, Masaki; Imasu, Ryoichi; Tsuboi, Kazuhiro; Matsueda, Hidekazu; Saigusa, Nobuko
2017-06-01
A four-dimensional variational method (4D-Var) is a popular technique for source/sink inversions of atmospheric constituents, but it is not without problems. Using an icosahedral grid transport model and the 4D-Var method, a new atmospheric greenhouse gas (GHG) inversion system has been developed. The system combines offline forward and adjoint models with a quasi-Newton optimization scheme. The new approach is then used to conduct identical twin experiments to investigate optimal system settings for an atmospheric CO2 inversion problem, and to demonstrate the validity of the new inversion system. In this paper, the inversion problem is simplified by assuming the prior flux errors to be reasonably well known and by designing the prior error correlations with a simple function as a first step. It is found that a system of forward and adjoint models with smaller model errors but with nonlinearity has comparable optimization performance to that of another system that conserves linearity with an exact adjoint relationship. Furthermore, the effectiveness of the prior error correlations is demonstrated, as the global error is reduced by about 15 % by adding prior error correlations that are simply designed when 65 weekly flask sampling observations at ground-based stations are used. With the optimal setting, the new inversion system successfully reproduces the spatiotemporal variations of the surface fluxes, from regional (such as biomass burning) to global scales. The optimization algorithm introduced in the new system does not require decomposition of a matrix that establishes the correlation among the prior flux errors. This enables us to design the prior error covariance matrix more freely.
Directory of Open Access Journals (Sweden)
Y. Niwa
2017-06-01
Full Text Available A four-dimensional variational method (4D-Var is a popular technique for source/sink inversions of atmospheric constituents, but it is not without problems. Using an icosahedral grid transport model and the 4D-Var method, a new atmospheric greenhouse gas (GHG inversion system has been developed. The system combines offline forward and adjoint models with a quasi-Newton optimization scheme. The new approach is then used to conduct identical twin experiments to investigate optimal system settings for an atmospheric CO2 inversion problem, and to demonstrate the validity of the new inversion system. In this paper, the inversion problem is simplified by assuming the prior flux errors to be reasonably well known and by designing the prior error correlations with a simple function as a first step. It is found that a system of forward and adjoint models with smaller model errors but with nonlinearity has comparable optimization performance to that of another system that conserves linearity with an exact adjoint relationship. Furthermore, the effectiveness of the prior error correlations is demonstrated, as the global error is reduced by about 15 % by adding prior error correlations that are simply designed when 65 weekly flask sampling observations at ground-based stations are used. With the optimal setting, the new inversion system successfully reproduces the spatiotemporal variations of the surface fluxes, from regional (such as biomass burning to global scales. The optimization algorithm introduced in the new system does not require decomposition of a matrix that establishes the correlation among the prior flux errors. This enables us to design the prior error covariance matrix more freely.
Contact Mechanics of a Small Icosahedral Virus
Zeng, Cheng; Hernando-Pérez, Mercedes; Dragnea, Bogdan; Ma, Xiang; van der Schoot, Paul; Zandi, Roya
2017-07-01
A virus binding to a surface causes stress of the virus cage near the contact area. Here, we investigate the potential role of substrate-induced structural perturbation in the mechanical response of virus particles to adsorption. This is particularly relevant to the broad category of viruses stabilized by weak noncovalent interactions. We utilize atomic force microscopy to measure height distributions of the brome mosaic virus upon adsorption from solution on atomically flat substrates and present a continuum model that captures our observations and provides estimates of elastic properties and of the interfacial energy of the virus, without recourse to indentation.
Institute of Scientific and Technical Information of China (English)
杨娟; 李星; 丁生虎
2016-01-01
This paper employes variable function method and the technique of conformal map-ping to discuss the anti-plane problem of a circular hole with three unequal cracks in a one-dimensional (1D) hexagonal piezoelectric quasicrystal. Based on the piezo-electricity fundamental equations of quasicrystal materials and the symmetry of 1D hexagonal quasicrystal and its linear piezoelectricity effect, 1D hexagonal qua-sicrystal control equations of anti-plane problem are derived. Applying Cauchy integral formula, the analytical expressions for the crack tip filed intensity factors are presented with the assumption that the crack are electrical impermeable and electrical permeable. With the variation of the hole-size and the crack length, some of the new model of crack are obtained. In the absence of the electric load, the results match with the classical ones. The numerical results indicate the effects of geometric parameters on the field intensity factors. It is verified that the horizon-tal crack length and the circle radius can easily promote crack growth. Research on such issues will provide reliable theoretical value for the engineering materials preparation and application.%本文利用复变函数方法和保角映射，研究一维六方压电准晶材料中带不对称三裂纹的圆形孔口的的断裂问题。根据准晶压电材料基本方程的基础上，利用点群的对称性和一维六方准晶的线性压电效应，导出了一维六方准晶压电材料反平面问题的控制方程，并结合Cauchy积分公式，得到电非渗透与电渗透边界条件下的裂纹尖端场强度因子的解析表达式。当改变裂纹长度和孔口半径时，所得结果可以模拟出一些新裂纹模型。在不考虑电载荷作用时，所得结果和原有结果是一致的。通过数值算例讨论了材料的几何参数对场强度因子的影响，得出水平裂纹长度和圆半径可以促进裂纹增长。本研究为工程中材料的制备与
Directory of Open Access Journals (Sweden)
Cristina Femoni
2016-10-01
Full Text Available The hetero-metallic [Sb@Rh12(CO27]3− cluster has been known as for over three decades thanks to Vidal and co-workers, and represents the first example of an E-centered (E=heteroatom icosahedral rhodium carbonyl cluster. However, its synthesis required high temperature (140–160 °C and elevated CO pressure (400 atm. Applying the redox condensation method for cluster preparation, we herein report a new synthetic, high-yield route for preparing [Sb@Rh12(CO27]3− under much milder conditions of temperature and pressure. Notably, when the same synthesis was carried out under N2 instead of CO atmosphere, the new isostructural but unsaturated derivative [Sb@Rh12(CO24]4− was obtained, for which we report the full X-ray structural characterization. This species represents one of the few examples of an icosahedral cluster disobeying the electron-counting Wade-Mingos rules, possessing less than the expected 170 cluster valence electrons (CVEs. Judging from IR monitoring, the two species can be obtained one from the other by switching between N2 and CO atmosphere, making [Sb@Rh12(CO27]3− a spontaneous CO-releasing molecule. Finally, the study of the chemical reactivity of [Sb@Rh12(CO27]3− with PPh3 allowed us to obtain the new [{Sb@Rh12Sb(CO25}2Rh(CO2PPh3]7− dimeric compound, for which we herein report the full X-ray structural and 31P NMR analyses.
Institute of Scientific and Technical Information of China (English)
Cristina Femoni; Iacopo Ciabatti; Maria Carmela Iapalucci; Silvia Ruggieri; Stefano Zacchini
2016-01-01
The hetero-metallic [Sb@Rh12(CO)27]3−cluster has been known as for over three decades thanks to Vidal and co-workers, and represents the first example of an E-centered (E=heteroatom) icosahedral rhodium carbonyl cluster. However, its synthesis required high temperature (140–160 °C) and elevated CO pressure (400 atm). Applying the redox condensation method for cluster preparation, we herein report a new synthetic, high-yield route for preparing [Sb@Rh12(CO)27]3−under much milder conditions of temperature and pressure. Notably, when the same synthesis was carried out under N2 instead of CO atmosphere, the new isostructural but unsaturated derivative [Sb@Rh12(CO)24]4− was obtained, for which we report the full X-ray structural characterization. This species represents one of the few examples of an icosahedral cluster disobeying the electron-counting Wade-Mingos rules, possessing less than the expected 170 cluster valence electrons (CVEs). Judging from IR monitoring, the two species can be obtained one from the other by switching between N2 and CO atmosphere, making [Sb@Rh12(CO)27]3− a spontaneous CO-releasing molecule. Finally, the study of the chemical reactivity of [Sb@Rh12(CO)27]3− with PPh3 allowed us to obtain the new [{Sb@Rh12Sb(CO)25}2Rh(CO)2PPh3]7− dimeric compound, for which we herein report the full X-ray structural and 31P NMR analyses.
Exploring topological edge states in photonic quasicrystals
Baboux, F; Lemaître, A; Gomez, C; Galopin, E; Gratiet, L Le; Sagnes, I; Amo, A; Bloch, J; Akkermans, E
2016-01-01
We experimentally investigate the topological properties of quasiperiodic chains using cavity polaritons confined in a potential following the Fibonacci sequence. Edge states forming in the gaps of a fractal energy spectrum are imaged both in real and momentum space. These edge states periodically traverse the gaps when varying a structural degree of freedom $\\phi$ of the Fibonacci sequence. The period and direction of the traverses are directly related to the Chern numbers assigned to each gap by the gap-labeling theorem. Additionally, we show that the Chern numbers determine the spatial symmetry properties of the edge states. These results highlight the potential of cavity polaritons to emulate nontrivial topological properties in a controlled environment.
Nanocrystallization of the Fd3m Ti2Ni-type phase in Hf-based metallic glasses.
Louzguine, D V; Ko, M S; Ranganathan, S; Inoue, A
2001-06-01
Three ternary and four quaternary hafnium-based alloys have been rapidly solidified, and the devitrification of the resultant metallic glasses has been studied to evaluate the influence of composition on the products. The formation of metastable and stable Fd3m (Pearson symbol cF96) Ti2Ni was evident whenever the alloy composition in the stable equilibrium diagrams showed this phase. The replacement of nickel by iron led to the appearance of this phase in preference to the icosahedral quasicrystal. Several common features of the amorphous alloys that form either nanoscale icosahedral or cF96 Ti2Ni-type phases on devitrification are discussed and summarized.
Templated quasicrystalline molecular layers
Smerdon, Joe; Young, Kirsty; Lowe, Michael; Hars, Sanger; Yadav, Thakur; Hesp, David; Dhanak, Vinod; Tsai, An-Pang; Sharma, Hem Raj; McGrath, Ronan
2014-03-01
Quasicrystals are materials with long range ordering but no periodicity. We report scanning tunneling microscopy (STM) observations of quasicrystalline molecular layers on five-fold quasicrystal surfaces. The molecules adopt positions and orientations on the surface consistent with the quasicrystalline ordering of the substrate. Carbon-60 adsorbs atop sufficiently-separated Fe atoms on icosahedral Al-Cu-Fe to form a unique quasicrystalline lattice whereas further C60 molecules decorate remaining surface Fe atoms in a quasi-degenerate fashion. Pentacene (Pn) adsorbs at tenfold-symmetric points around surface-bisected rhombic triacontahedral clusters in icosahedral Ag-In-Yb. These systems constitute the first demonstrations of quasicrystalline molecular ordering on a template. EPSRC EP/D05253X/1, EP/D071828/1, UK BIS.
Short-range order in undercooled metallic liquids
Energy Technology Data Exchange (ETDEWEB)
Holland-Moritz, D.; Schenk, T.; Simonet, V.; Bellissent, R.; Convert, P.; Hansen, T.; Herlach, D.M
2004-07-15
The containerless processing technique of electromagnetic levitation was combined with elastic neutron scattering in order to study the short-range order (SRO) of stable and deeply undercooled liquids of the pure elements Ni, Fe and Zr and of the quasicrystal-forming alloy Al{sub 65}Cu{sub 25}Co{sub 10}. The results deliver experimental evidence for an icosahedral short-range order (ISRO) prevailing in the investigated metallic melts.
Interfacial free energy and medium range order: Proof of an inverse of Frank's hypothesis
Lee, Geun Woo; Cho, Yong Chan; Lee, Byeongchan; Kelton, Kenneth F.
2017-02-01
We study the relation of crystal-liquid interfacial free energy and medium range order in the quasicrystal-forming T i37Z r42N i21 liquid from undercooling experiment and ab initio molecular dynamics (MD) simulation. Adding a small amount of Ag to the liquid significantly reduces the degree of undercooling, which is suggestive of small interfacial free energy, and thus very similar atomic configuration between the liquid and the icosahedral quasicrystal phases. Using ab initio MD study, we find that Ag atoms predominantly form a bond with Zr atoms in the short range and, further, Ag-Zr pairs are extended in the liquid, as a medium range order which is identical to the global structural feature reported recently [Liu et al., Phys. Rev. Lett. 105, 155501 (2010)], 10.1103/PhysRevLett.105.155501. This result may expect extremely small undercooling if the icosahedral medium range order exists in a liquid forming an icosahedral quasicrystal, which implies the ambiguity of clear distinction of heterogeneous and homogeneous nucleation.
Effect of Mo on stability of quasicrystalline phase in Al–Mn–Fe alloy
Energy Technology Data Exchange (ETDEWEB)
Stan, Katarzyna, E-mail: k.stan@imim.pl [Institute of Metallurgy and Materials Science, Polish Academy of Sciences, Krakow 30-059, 25, Reymonta St. (Poland); Lityńska-Dobrzyńska, Lidia [Institute of Metallurgy and Materials Science, Polish Academy of Sciences, Krakow 30-059, 25, Reymonta St. (Poland); Lábár, János L. [Institute for Technical Physics and Materials Science, Research Centre for Natural Sciences, Hungarian Academy of Sciences, H-1121 Budapest, Konkoly-Thege ut 29-33 (Hungary); Góral, Anna [Institute of Metallurgy and Materials Science, Polish Academy of Sciences, Krakow 30-059, 25, Reymonta St. (Poland)
2014-02-15
Highlights: ► Microstructure evolution of melt spun Al–Mn–Fe–Mo ribbon after annealing was studied. ► In as spun state quasicrystals enriched in Fe, Mn and Mo coexist with α-(Al). ► After annealing Al{sub 6}(Mn, Fe) and Al{sub 12}(Mn, Mo) phases were formed. ► Small addition of Mo improves thermal stability of quasicrystals in Al–Mn–Fe alloy. -- Abstract: Microstructure evolution in rapidly solidified Al{sub 91}Mn{sub 6}Fe{sub 2}Mo{sub 1} ribbons after annealing was investigated using X-ray diffraction, scanning electron microscopy and analytical transmission electron microscopy including in situ heating experiment in TEM. As spun ribbons consisted of icosahedral quasicrystalline particles enriched in Fe, Mn and Mo embedded in an aluminium matrix. A small amount of quasicrystals containing Fe and Mn which coexisted with the Al{sub 3}(Fe, Mn) phase was also observed between the aluminium grains. Further annealing experiments and subsequent analysis of microstructure changes in the sample showed that the quasicrystalline particles underwent a transformation into stable crystalline phases at temperatures which depended on their composition. It was observed that quasicrystals enriched in Mn and Fe transformed at much lower temperatures than primary quasicrystals with Mo content. It was noticed that two different crystalline phases formed in dependence on the temperature of annealing. The Al{sub 6}(Mn, Fe) phase appeared first at the quasicrystal/matrix interface. At higher temperature, the Al{sub 12}(Mn, Mo) phase formed due to reaction of the Al{sub 6}(Mn, Fe) phase with the aluminium matrix. Microstructural and DSC investigations showed that addition of molybdenum improved thermal stability of the quasicrystals in Al–Mn–Fe system.
Mednikov, Evgueni G; Jewell, Matthew C; Dahl, Lawrence F
2007-09-19
Presented herein are the preparation and crystallographic/microanalytical/magnetic/spectroscopic characterization of the Pt-centered four-shell 165-atom Pd-Pt cluster, (mu(12)-Pt)Pd(164-x)Pt(x)(CO)(72)(PPh(3))(20) (x approximately 7), 1, that replaces the geometrically related capped three-shell icosahedral Pd(145) cluster, Pd(145)(CO)(x)(PEt(3))(30) (x approximately 60), 2, as the largest crystallographically determined discrete transition metal cluster with direct metal-metal bonding. A detailed comparison of their shell-growth patterns gives rise to important stereochemical implications concerning completely unexpected structural dissimilarities as well as similarities and provides new insight concerning possible synthetic approaches for generation of multi-shell metal clusters. 1 was reproducibly prepared in small yields (Pd-Pt anatomy of 1 consists of: (a) shell 1 with the centered (mu(12)-Pt) atom encapsulated by the 12-atom icosahedral Pt(x)Pd(12-x) cage, x = 1.2(3); (b) shell 2 with the 42-atom nu(2) icosahedral Pt(x)Pd(42-x) cage, x = 3.5(5); (c) shell 3 with the anti-Mackay 60-atom semi-regular rhombicosidodecahedral Pt(x)Pd(60-x) cage, x = 2.2(6); (d) shell 4 with the 50-atom nu(2) pentagonal dodecahedral Pd(50) cage. The total number of crystallographically estimated Pt atoms, 8 +/- 3, which was obtained from least-squares (Pt(x)/Pd(1-x))-occupancy analysis of the X-ray data that conclusively revealed the central atom to be pure Pt (occupancy factor, x = 1.00(3)), is fortuitously in agreement with that of 7.6(7) found from an X-ray Pt/Pd microanalysis (WDS spectrometer) on three crystals of 1. Our utilization of this site-occupancy (Pt(x)Pd(1-x))-analysis for shells 1-3 originated from the microanalytical results; otherwise, the presumed metal-core composition would have been (mu(12)-Pt)Pd(164). [Alternatively, the (mu(12)-Pt)M(164) core-geometry of 1 may be viewed as a pseudo-Ih Pt-centered six-shell successive nu(1) polyhedral system, each with
Lattice vibrations of icosahedral boron-rich solids
Energy Technology Data Exchange (ETDEWEB)
Beckel, C.L.; Yousaf, M. (The University of New Mexico, Albuquerque, New Mexico 87131 (United States))
1991-07-01
The rhombohedral lattices for {alpha}-boron, boron arsenide, and boron phosphide are each of D{sub 3d} symmetry and have bases that include B{sub 12} icosahedra. Boron carbide with B{sub 4}C stoichiometry has near-D{sub 3d} symmetry and is almost certainly composed of B{sub 11}C icosahedra and C-B-C chains. Comparable classical force field models are applied to each of these crystals to correlate q=0 phonon structure with experimental Raman and IR spectra. We here describe our methods and contrast interaction strengths for different materials. Vibrations are correlated in the different crystals through normal mode eigenvector expansions. Acoustic wave velocities from Brillouin zone dispersion curves in two distinct symmetry-axis directions are presented and contrasted for {alpha}-boron and B{sub 12}As{sub 2}. The origin of lines with anomalous polarization and width in {alpha}-boron, B{sub 12}As{sub 2}, and B{sub 12}P{sub 2} is considered.
Are there bipolarons in icosahedral boron-rich solids?
Werheit, H
2007-05-01
The charge transport of boron carbide, often incorrectly denoted as B(4)C, has been controversially discussed. It is shown that the bipolaron hypothesis is not compatible with numerous experimental results. In particular, the determined real microstructure of boron carbide and its related electronic properties disprove several assumptions, which are fundamental to the bipolaron hypothesis. In contrast, the actual energy band scheme derived mainly from optical investigations is confirmed by careful evaluation of the high-temperature electrical conductivity, and allows a consistent description at most of the experimental results.
Icosahedral symmetry described by an incommensurately modulated crystal structure model
DEFF Research Database (Denmark)
Wolny, Janusz; Lebech, Bente
1986-01-01
A crystal structure model of an incommensurately modulated structure is presented. Although six different reciprocal vectors are used to describe the model, all calculations are done in three dimensions making calculation of the real-space structure trivial. Using this model, it is shown that both...
Erickson, Jeremiah D; Mednikov, Evgueni G; Ivanov, Sergei A; Dahl, Lawrence F
2016-02-10
We present the first successful isolation and crystallographic characterization of a Mackay 55-metal-atom two-shell icosahedron, Pd55L12(μ3-CO)20 (L = PPr(i)3) (1). Its two-shell icosahedron of pseudo-Ih symmetry (without isopropyl substituents) enables a structural/bonding comparison with interior 55-metal-atom two-shell icosahedral geometries observed within the multi-shell capped 145-metal-atom three-shell Pd145(CO)72(PEt3)30 and 165-metal-atom four-shell Pt-centered (μ12-Pt)Pd164-xPtx(CO)72(PPh3)20 (x ≈ 7) nanoclusters, and within the recently reported four-shell Au133(SC6H4-p-Bu(t))52 nanocluster. DFT calculations carried out on a Pd55(CO)20(PH3)12 model analogue, with triisopropyl phosphine substituents replaced by H atoms, revealed a positive +0.84 e charge for the entire Pd55 core, with a highly positive second-shell Pd42 surface of +1.93 e.
Saida, Junji; Sanada, Takashi; Sato, Shigeo; Imafuku, Muneyuki; Ohnuma, Masato; Ohkubo, Tadakatsu; Hono, Kazuhiro; Matsubara, Eiichiro
2011-05-04
The effects of Pd and Pt, which are known quasicrystal (QC)-forming elements, on the local atomic structure in Zr(70)Cu(30) glassy alloys are investigated. A QC phase precipitates from a glassy phase above a certain temperature by a cooperative-like motion of icosahedral clusters. Quasicrystallization is accompanied by a significant change in the local environment around the Zr atoms and a slight change around the noble metal. However, the local environment around the Cu atoms remains almost the same during QC formation. It is suggested that two types of icosahedral polyhedra exist in the glassy state: one has a relatively perfect icosahedral structure formed around the Zr atoms. The other is in a distorted state around the Cu atoms. We speculate that the medium-range order (i.e. QC nucleus) has a Zr-centered icosahedral cluster as its core, and the QC grows via aggregation of possible clusters in the initial stage. Pd or Pt atoms stabilize and/or connect individual Zr-centered icosahedral clusters, facilitating the formation of the nucleus and growth of the QC phase. © 2011 IOP Publishing Ltd
Energy Technology Data Exchange (ETDEWEB)
Haines, Scott [Iowa State Univ., Ames, IA (United States)
1995-12-06
Objective is to determine if conventional slow-growth methods will be successful for growing single quasicrystals in this system. Reaction schemes, isopleths, and a ternary liquidus diagram were constructed using DTA, XRD, microscopy, and energy dispersive spectroscopy. Results suggest a peak in the liquidus near the predicted compositions of Al_{65}Cu_{23}Ru_{12} or Al_{65}Cu_{20}Ru_{15} in the face-centered icosahedral phase field. Further study is needed to verify the existence of a congruently melting phase. There appears to be composition for which slow-growth methods will produce a single-quasicrystal. Directional solidification studies were done on Al_{65}Cu_{25}Ru_{10}.
Li, Jianing; Liu, Kegao; Yuan, Xingdong; Shan, Feihu; Zhang, Bolun; Wang, Zhe; Xu, Wenzhuo; Zhang, Zheng; An, Xiangchen
2017-10-01
The nanoscale quasicrystals (NQs), amorphous and ultrafine nanocrystals (UNs) modified hard composites are produced by laser cladding (LC) of the Ni60A-TiC-NbC-Sb mixed powders on the additive manufacturing (AM) TA1 titanium alloy. The LC technique is favorable to formations of icosahedral quasicrystals (I-phase) with five-fold symmetry due to its rapid cooling and solidification characteristics. The formation mechanism of this I-phase is explained here. Under the actions of NQs, amorphous and UNs, such LC composites exhibited an extremely high micro-hardness. UNs may also intertwin with amorphous, forming yarn-shape materials. This research provides essential theoretical basis to improve the quality of laser-treated composites.
MICROSTRUCTURE OF Mg-6.4Zn-1.1Y ALLOY FABRICATED BY RAPID SOLIDIFICATION AND RECIPROCATING EXTRUSION
Institute of Scientific and Technical Information of China (English)
Z.M. Zhang; C.J. Xu; X.F. Guo
2008-01-01
In order to explore the methods to prepare high-strength quasicrystal-reinforced magnesium alloys, the flakes of rapidly solidified Mg-6.4Zn-1.1 Y magnesium alloy with a thickness of 50-60 um were obtained by a melt spinning single-roller device, and the flakes were then processed into rods by reciprocating extrusion and direct extrusion. The microstructure of the alloy was analyzed by optical microscope and SEM, and the constituent phases were identified by XRD. Phase transformation and its onset temperature were determined by differential thermal analyzer (DTA). The analysis result shows that rapid solidification for Mg-6.4Zn-1.1Y alloy can inhibit the eutectic reactions, broaden the solid solubility of Zn in a-Mg solute solution, and impede the formation of Mg3 Y2 Zn3 and MgZn2 compounds, and thus help the icosahedral Mg3 YZn6 quasicrystal formed directly from the melt. The mierostrueture of the flakes consists of the a-Mg solid solution and icosahedral Mg3 YZn6 quasierystal. Dense rods can be made from the flakes by two-pass reciprocating extrusion and direct extrusion. The interfaces between flakes in the rods can be welded and jointed perfectly. During the reciprocating extrusion and direct extrusion process, more Mg3 YZn6 compounds are precipitated and distributed uniformly, whereas the rods possess fine microstructures inherited from rapidly solidified flakes. The rods contain only two phases: amagnesium solid solution as matrix and fine icosahedral Mg3 YZn6 quasicrystal which disperses uniformly in the matrix.
Mpemba Effect, Shechtman's Quasicrystals and Students' Exploring Activities
Balazovic, Marek
2012-01-01
In the 1960s, Tanzanian student Erasto Mpemba and his teacher published an article with the title "Cool" in the journal Physics Education (Mpemba, E. B. - Osborne, D. G.: Cool?. In: Physics Education, vol.4, 1969, pp. 172-175.). In this article they claimed that hot water freezes faster than cold water. The article raised not only a wave of discussions, and other articles about this topic, but also a whole series of new experiments, which should verify this apparent thermodynamic absurdity and find an adequate explanation. Here we give a review with references to explanations and we bring some proposals for experimental student work in this area. We introduce Mpemba Effect not only as a paradoxical physics phenomenon, but we shall present a strong educational message that the Mpemba story brings to the teachers and their students. This message also creates a bridge between this phenomenon and the discovery for which the 2011 Nobel Prize in Chemistry was awarded. It leads to critical adoption of traditional kn...
Pattern Formation and Quasicrystal Structure in Azobenzene Polymer Film
Institute of Scientific and Technical Information of China (English)
XU Ze-Da; CAI Zhi-Gang; ZHANG Ling-Zhi; LIU Yan-Fa; YANG Jie; SHE Wei-Long; ZHOU Jian-Ying
2000-01-01
Pattern formation in azobenzene polymer film by degenerate four-wave mixing is reported. Island arrays with specific patterns are analyzed with scanning electron microscopy and polarizing optical microscopy. It is demonstrated that the control of photo-induced nanostructure sized micropattern in the nonlinear organic film is possible by using properly polarized writing beams with the total incident power exceeding a certain threshold.
Resonant add-drop filter based on a photonic quasicrystal
DEFF Research Database (Denmark)
Romero-Vivas, J.; Chigrin, D. N.; Lavrinenko, Andrei;
2005-01-01
We present a numerical study of optical properties of an octagonal quasi-periodic lattice of dielectric rods. We report on a complete photonic bandgap in TM polarization up to extremely low dielectric constants of rods. The first photonic bandgap remains open down to dielectric constant as small ...
Method of making quasicrystal alloy powder, protective coatings and articles
Shield, J.E.; Goldman, A.I.; Anderson, I.E.; Ellis, T.W.; McCallum, R.W.; Sordelet, D.J.
1995-07-18
A method of making quasicrystalline alloy particulates is disclosed wherein an alloy is superheated and the melt is atomized to form generally spherical alloy particulates free of mechanical fracture and exhibiting a predominantly quasicrystalline in the atomized condition structure. The particulates can be plasma sprayed to form a coating or consolidated to form an article of manufacture. 3 figs.
Thermal radiation in one-dimensional photonic quasicrystals with graphene
Costa, C. H.; Vasconcelos, M. S.; Fulco, U. L.; Albuquerque, E. L.
2017-10-01
In this work we investigate the thermal power spectra of the electromagnetic radiation through one-dimensional stacks of dielectric layers, with graphene at their interfaces, arranged according to a quasiperiodic structure obeying the Fibonacci (FB), Thue-Morse (TM) and double-period (DP) sequences. The thermal radiation power spectra are determined by means of a theoretical model based on a transfer matrix formalism for both normal and oblique incidence geometries, considering the Kirchhoff's law of thermal radiation. A systematic study of the consequences of the graphene layers in the thermal emittance spectra is presented and discussed. We studied also the radiation spectra considering the case where the chemical potential is changed in order to tune the omnidirectional photonic band gap.
Conformational Asymmetry and Quasicrystal Approximants in Linear Diblock Copolymers
Schulze, Morgan W.; Lewis, Ronald M.; Lettow, James H.; Hickey, Robert J.; Gillard, Timothy M.; Hillmyer, Marc A.; Bates, Frank S.
2017-05-01
Small angle x-ray scattering experiments on three model low molar mass diblock copolymer systems containing minority polylactide and majority hydrocarbon blocks demonstrate that conformational asymmetry stabilizes the Frank-Kasper σ phase. Differences in block flexibility compete with space filling at constant density inducing the formation of polyhedral shaped particles that assemble into this low symmetry ordered state with local tetrahedral coordination. These results confirm predictions from self-consistent field theory that establish the origins of symmetry breaking in the ordering of block polymer melts subjected to compositional and conformational asymmetry.
Specific heat properties of polariton modes in quasicrystals
Mauriz, P. W.; Albuquerque, E. L.; Vasconcelos, M. S.
2001-05-01
We investigate the thermodynamical properties of plasmon polaritons that propagate in multiple semiconductor layers arranged in a quasiperiodical fashion. This quasiperiodicity can be of the so-called deterministic (or controlled) disorder type, i.e., they are neither random nor periodic. Also, they are characterized by the nature of their Fourier spectrum, which can be dense pure point (Fibonacci sequence) or singular continuous (Thue-Morse sequence). The sequences are described in terms of a series of generations that obey peculiar recursion relations. We present both analytical and numerical studies on the temperature dependence of the polariton's specific heat associated with the generation number n=1,2,3,... for their multiscale fractal energy spectra. We show that when T-->0, the specific heat displays oscillations and when T-->∞, the specific heat goes to zero with T-2 (because the energy spectrum considered is bounded).
Pressure effect on crystallization temperature in Zr70Pd30 metallic glass
DEFF Research Database (Denmark)
Jiang, Jianzhong; Jeppesen, S; Saida, J.
2004-01-01
-to-icosahedral quasicrystalline and (2) icosahedral quasicrystalline-to-intermetallic Zr2 + xPd alloy. The intermetallic alloy has a tetragonal structure with lattice parameters, a = 3.310(1) Å and c = 10.974(1) Å, and a space group of I4/mmm. External pressure enhances the onset temperatures for the formation......The pressure effect on amorphous-to-quasicrystalline-to-intermetallic phase transformations in a Zr70Pd30 metallic glass has been investigated by in situ x-ray diffraction measurements using synchrotron radiation. It is found that the glass crystallizes in two steps: (1) amorphous...... of quasicrystalline phase and intermetallic compound with rates of 11±3 and 9±4 K/GPa, respectively, while the temperature interval for the stability of quasicrystals remains almost unchanged in the pressure range of 0–3 GPa. External pressure does not affect the phase-selection sequence. The enhancement of the onset...
Phenomenological Magnetic Model in Tsai-Type Approximants
Sugimoto, Takanori; Tohyama, Takami; Hiroto, Takanobu; Tamura, Ryuji
Recent neutron diffraction study has reported a curious ferromagnetism in Tsai-type approximants Au-Si-RE (RE=Tb,Dy,Ho), which have the same local structure as quasi-crystals with a translational symmetry simultaneously. In these materials, magnetic moments of rare-earth atoms have a single-ion anisotropy determined locally via spin-orbit coupling around crystal fields satisfying a distorted icosahedral crystal structure. We phenomenologically propose a possible magnetic model reproducing the magnetic structure and the thermodynamical quantities. The corresponding energies of the single-ion anisotropy and RKKY exchange couplings are also estimated by comparing magnetization curves and susceptibility of our model and experiments. Moreover, simulated annealing calculations with the energies in our model coincide with the strange ferromagnetism. In conclusion, a distortion of icosahedral cluster in body-centered cubic structure plays a key role to emerge the peculiar magnetic structure. Our magnetic model does not only explain magnetic behaviors in quasi-crystal approximants, but also can approach to a coexistence of a long-ranged order and a quasi-periodicity.
Institute of Scientific and Technical Information of China (English)
苏伟; 娄淑琴; 邹辉; 韩博琳
2014-01-01
A novel design of highly birefringent photonic quasi-crystal fiber based on ZrF4-BaF2-LaF3-AlF3-NaF glass with twin grapefruit air holes near the core and twofold symmetry is proposed. The basic unit is composed of one square and its neighboring regular triangle. Using the finite element method, the birefringence and confinement loss are investigated simultaneously by changing the pitch of air holes and sizes of air holes. Numerical results show that the fiber maintains single mode operation in a wide wavelength range from 1.8 µm to 2.2 µm, and the birefringence is on the order of 10-2, two orders of magnitude larger than that of the conventional polarization-maintaining fibers, which is largest (around 2 µm) ever reported to our knowledge and the same order of magnitude as that obtained by fiber using elliptic air holes But this designed fiber is easy to fabricate compared with the fibers using elliptic air holes.%提出了一种具有二重对称性的ZrF4-BaF2-LaF3-AlF3-NaF (ZBLAN)氟化物玻璃基的光子准晶光纤。光纤结构是以ZBLAN氟化物玻璃为背景材料,外包层由圆形空气孔以正方形与正三角形分布组成的基本单元构成,在芯区两侧引入两个对称的葡萄柚空气孔,以增加光纤的双折射。应用全矢量有限元法,研究了光纤的双折射和限制损耗特性与结构参数的关系。通过优化光纤结构参数,在1800-2200 nm的波长范围内获得了具有单模传输特性的高双折射光纤,其模式双折射高达10-2,比普通保偏光纤高出两个数量级,与目前报道的采用椭圆空气孔微结构光纤获得的高双折射具有同样的量级。但与具有椭圆空气孔微结构光纤相比,提出的光纤结构更易于制作。研究结果为开辟2µm波段光器件的研究做出了有益的探索。
The Effects of Stoichiometry on the Mechanical Properties of Icosahedral Boron Carbide Under Loading
2012-11-19
failing to comply with a collection of information if it does not display a currently valid OMB control number. 1. REPORT DATE 19 NOV 2012 2. REPORT...32] with temperature and pressure controlled using algorithms due to Berendsen [33]. For each MD trajectory, atomic forces and stresses were computed...Phys. Rev. Lett. 77 3865 [29] Doll K 2009 Mol. Phys. 108 223 [30] Wang J and Yip S 1993 Phys. Rev. Lett. 71 4182 [31] Kimizuka H, Ogata S, Li J and
Influence of structure defects on optical and electronic properties of icosahedral boron rich solids
Schmechel, R
1999-01-01
doped beta-rhombohedral boron by Kramers-Kronig-Analysis gives information on the main transport processes. Beside hopping conduction of localized electrons, band conduction of delocalized electrons were found. While holes in the valence band are the delocalized charge carriers in boron carbide, in vanadium doped beta-rhombohedral boron delocalized electrons in an extrinsic impurity band are suggested. Boron and boron rich solids are known to have a high concentration on intrinsic structural imperfections. From known structure data of real crystals and known band structure calculations of perfect ideal crystals a correlation between intrinsic structure defect concentration and electron deficit in the valence band is concluded. This correlation forms the basis for the following theses: 1. The electron deficit in the valence band of a perfect crystal is the driving force for the intrinsic structure defects in a real crystal. 2. The small electron deficit becomes compensated by the structure defects - this expla...
Taylor, DeCarlos E; McCauley, James W; Wright, T W
2012-12-19
The effects of stoichiometry on the atomic structure and the related mechanical properties of boron carbide (B(4)C) have been studied using density functional theory and quantum molecular dynamics simulations. Computational cells of boron carbide containing up to 960 atoms and spanning compositions ranging from 6.7% to 26.7% carbon were used to determine the effects of stoichiometry on the atomic structure, elastic properties, and stress-strain response as a function of hydrostatic, uniaxial, and shear loading paths. It was found that different stoichiometries, as well as variable atomic arrangements within a fixed stoichiometry, can have a significant impact on the yield stress of boron carbide when compressed uniaxially (by as much as 70% in some cases); the significantly reduced strength of boron carbide under shear loading is also demonstrated.
Ahne, W; Ogawa, M; Schlotfeldt, H J
1990-05-01
An iridovirus-like agent which was isolated from sheatfish fry showed to be of high virulence to those fish. 100% of sheatfish fry infected by water bath died within 8 days. The agent could be transmitted by infected fish causing 100% mortality in 11 days. Moribund fry showed spiralic swimming and exhibited hemorrhages in the skin. The infection studies demonstrate that the isolated virus was responsible for a sudden epizootic in 1988 with 100% mortality occurring in a warm water recirculating aquaculture unit in Northwest Germany, regularly controlled by the State Fish Epidemics Control Service of Lower Saxony and Fish Health Service.
Epitaxial Growth of Icosahedral Boride Semiconductors for Novel Energy Conversion Devices
Energy Technology Data Exchange (ETDEWEB)
Edgar, J.H.
2006-01-03
The chemical vapor deposition and properties of the boron-rich semiconductors B12As2 and B12P2 on 6H-SiC(0001) and silicon substrates were investigated. Crystalline, stoichiometric films were deposited between 1200 C and 1500 C using two types of reactants, hydrides (B2H6 and AsH3) for B12As2 and halides (BBr3 and PBr3) for B12P2. 6H-SiC proved to be the better substrate for B12As2 heteroepitaxy, in terms of the residual impurity concentrations. Films on Si substrates suffered from high concentrations of Si (up to 4at.%); in contrast, the Si and C concentrations in the B12As2 films deposited on 6H-SiC at 1300 C were at or below the detection limits of secondary ion mass spectrometry (SIMS). The deposition temperature was significant as films deposited at 1450 C contained high residual C and Si concentrations (>1020 cm-3), probably due to the decomposition of the substrate. The hydrogen concentration in all B12As2 films was relatively high, with a minimum concentration of 3x1019 cm-3 in undoped B12As2. SIMS measurements showed that the hydrogen concentration was directly proportional to and tracked the Si concentration, reaching values as high as 3 x 1020 cm-3. The structural properties of the B12As2 films were characterized by x-ray diffraction and transmission electron microscopy. The FWHM of typical high resolution x-ray rocking curves for the (333) peaks of the B12As2 films were 800 arcsec. The films are under tensile strain due the higher coefficient of thermal expansion for B12As2 than SiC. Rotational twins were present in B12As2 films deposited on (0001) oriented 6H-SiC substrates, as revealed by cross-sectional TEM and x-ray diffraction pole figures. While the c-plane 6H-SiC has six-fold rotational symmetry, rhombohedral B12As2 has only 3-fold symmetry (along its (111) axis), thus it randomly nucleates with two different in-plane orientations. The electrical properties of undoped and silicon-doped B12As2 deposited on semi-insulating 6H-SiC substrates were characterized by Hall effect measurements. The resistivity of p-type B12As2 films on semi-insulating 6H-SiC(0001) substrates was controllably varied over nearly four orders of magnitude by changing the concentrations of silicon into the films, incorporated by adding silane during deposition. The electrical properties of the B12As2 suffered from low hole mobilities, typically less than 3 cm2/V's. This was possibly a consequence of structural defects in the films. The resistivity of as-deposited undoped and silicon-doped B12As2 films decreased by two or more orders of magnitude after annealing at temperatures above 600 C in argon. This unexpected but reproducible effect of annealing on the resistivity of the semiconductor warrants further investigation. The properties of palladium, platinum, and chromium/platinum electrical contacts to B12As2 were tested at Pennsylvania State University. The Pd and Pt contacts exhibited nonlinear I-V characteristics and severe agglomeration upon annealing, but the Cr/Pt contacts were ohmic and remained smooth even after they were annealed at 750 C. The specific contact resistance of the Cr/Pt contacts dropped four orders of magnitude after samples were annealed in Ar for 30 s at 750 C. This reduction in specific contact resistance was linked to a simultaneous drop in the resistivity of B12As2 upon annealing. In subsequent experiments, a low specific contact resistance was also achieved when Cr/Pt was deposited on B12As2 films that were annealed prior to metallization instead of afterwards.
Synonymous mutations reduce genome compactness in icosahedral ssRNA viruses
Tubiana, Luca; Micheletti, Cristian; Podgornik, Rudi
2014-01-01
Recent studies have shown that single-stranded viral RNAs fold into more compact structures than random RNA sequences with similar chemical composition and identical length. Based on this comparison it has been suggested that wild-type viral RNA may have evolved to be atypically compact so as to aid its encapsidation and assist the viral assembly process. In order to further explore the compactness selection hypothesis, we systematically compare the predicted sizes of more than one hundred wild-type viral sequences with those of their mutants, which are evolved in silico and subject to a number of known evolutionary constraints. In particular, we enforce mutation synonynimity, preserve the codon-bias, and leave untranslated regions intact. It is found that progressive accumulation of these restricted mutations still suffices to completely erase the characteristic compactness imprint of the viral RNA genomes, making them in this respect physically indistinguishable from randomly shuffled RNAs. This shows that ...
When shape is enough: from colloidal spheres to twisted polyhedra, from icosahedral to chiral order
Dussi, S.|info:eu-repo/dai/nl/372628885
2016-01-01
In this thesis, we study entropy-driven phase transitions in suspensions of colloidal particles. Colloids are small particles, with typical sizes ranging from the nanometer to the micron, dispersed in a medium that is composed of much smaller particles (atoms or molecules). Because of this size diff
Energy Technology Data Exchange (ETDEWEB)
Wang, Yingmin, E-mail: apwangym@dlut.edu.c [School of Materials Science and Engineering, Dalian University of Technology, No. 2 Lingggong Road, Ganjingzi District, Dalian, Liaoning 116024 (China); Shek, Chan Hung [Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR (China); Wang, Qing; Qiang, Jianbing; Dong, Chuang [School of Materials Science and Engineering, Dalian University of Technology, No. 2 Lingggong Road, Ganjingzi District, Dalian, Liaoning 116024 (China)
2010-08-15
The crystallization of (Zr{sub 65}Al{sub 10}Ni{sub 10}Cu{sub 15}){sub 98}Nb{sub 2} metallic glasses has been studied using transmission electron microscopy (TEM), X-ray diffraction (XRD) and differential scanning calorimetry (DSC). The ribbon glass and bulk metallic glass (BMG) of this alloy exhibit different crystallization behaviors. For ribbon glass in the first stage crystallization, icosahedral quasicrystal (I-phase) precipitated together with the {eta}-Zr{sub 2}Ni (a = 1.226 nm) phase. The BMG alloy transforms into the I-phase and two coherently coexisted phases, namely, the Al{sub 2}Zr{sub 3} phase and an unknown primitive cubic phase (a = 0.76 nm) in this stage. The experimental evidence indicates that the liquid cooling rate for sample preparation has a significant effect on its crystallization behavior of this alloy glass.
Novel Kac-Moody-type affine extensions of non-crystallographic Coxeter groups
Dechant, Pierre-Philippe; Twarock, Reidun
2011-01-01
Motivated by recent results in mathematical virology, we present novel asymmetric Z[tau]-integer-valued affine extensions of the non-crystallographic Coxeter groups H_2, H_3 and H_4 derived in a Kac-Moody-type formalism. In particular, we show that the affine reflection planes which extend the Coxeter group H_3 generate (twist) translations along 2-, 3- and 5-fold axes of icosahedral symmetry and classify these translations in terms of Fibonacci recursion relations, thus providing a framework to explain results of Keef et al and Wardman at the group level. Finally, we extend this classification to the case of the non-crystallographic Coxeter groups H_2 and H_4. These results should have applications in physics (quasicrystals), biology (viruses) and chemistry (fullerenes).
MICROSTRUCTURES AND PROPERTIES OF RECIPROCATINGLY EXTRUDED Mg-6.4Zn-1.IY ALLOYS
Institute of Scientific and Technical Information of China (English)
Z.M. Zhang; C.J. Xu; X.F. Guo
2008-01-01
An icosahedral Mg3 YZn6 quasicrystalline phase can be produced in Mg-Zn-Y system alloys when a proper amount of Zn and Y is contained, and it is feasible to prepare the quasicrystal phase-reinforced low-density magnesium alloy. In this article, phase constituents and the effect of reciprocating extrusion on microstructures and properties of the as-cast Mg-6.4Zn-1.1 Y alloy are analyzed. The microstructure of the as-cast Mg-6.4Zn-1.1 Y alloy consists of the a-Mg solid solution, icosahedral Mg3 YZn6 quasicrystal, and Mg3 Y2Zn3 and MgZn2 compounds. After the alloy was reciprocatingly extruded for four passes, grains were refined, Mg3 Y2 Zn3 and MgZn2 phases dissolved into the matrix, whereas, Mg3YZn6 precipitated and distributed uniformly. The alloy possesses the best performance at this state; the tensile strength, yield strength, and elongation are 323.4 MPa, 258.2 MPa, and 19.7%, respectively. In comparison with that of the as-cast alloy, the tensile strength, yield strength, and elongation of the reciprocatingly extruded alloy increase by 258.3%, 397.5%, and 18 times, respectively. It is concluded that reciprocating extrusion can substantially improve the properties of the as-cast Mg-6.4Zn-1.1 Y alloy, particularly for elongation. The high performance of the Mg-6.4Zn-1.1 Y alloy after reciprocating extrusion can be attributed to dispersion strengthening and grain-refined microstructures.
Quasicrystalline Al{sub 9}3Fe{sub 3}Cr{sub 2}Ti{sub 2} alloys
Energy Technology Data Exchange (ETDEWEB)
Garcia-Escorial, A.; Natale, E.; Cremaschi, V. J.; Todd, I.; Lieblich, M.
2015-07-01
Aluminium alloy powder having a nominal composition of Al{sub 9}3Fe{sub 3}Cr{sub 2}Ti{sub 2} (at%) has been prepared using gas atomisation. The atomised powder present a microstructure of an aluminium matrix reinforced with a spherical quasicrystalline icosahedral phase, in the range of nano metre in size. The powder was consolidated into bars using warm extrusion. The microstructure of the extruded bars retains the quasicrystalline microstructure and the bars present outstanding mechanical properties, i.e. proof stress of 280 MPa at 300 degree centigrade. Upon heating the microstructure evolves towards the equilibrium. The thermal evolution was investigated by means of x-ray diffraction, differential scanning calorimeter, scanning electron microscopy and transmission electron microscopy. According to these observations a transformation in two steps is proposed. A first step consists in the decomposition of the supersaturated solid solution of the matrix and the quasicrystals, and a second step in the transformation of the quasicrystals into the equilibrium phases. (Author)
Hafner, Jürgen
2010-09-29
During the last 20 years computer simulations based on a quantum-mechanical description of the interactions between electrons and atomic nuclei have developed an increasingly important impact on materials science, not only in promoting a deeper understanding of the fundamental physical phenomena, but also enabling the computer-assisted design of materials for future technologies. The backbone of atomic-scale computational materials science is density-functional theory (DFT) which allows us to cast the intractable complexity of electron-electron interactions into the form of an effective single-particle equation determined by the exchange-correlation functional. Progress in DFT-based calculations of the properties of materials and of simulations of processes in materials depends on: (1) the development of improved exchange-correlation functionals and advanced post-DFT methods and their implementation in highly efficient computer codes, (2) the development of methods allowing us to bridge the gaps in the temperature, pressure, time and length scales between the ab initio calculations and real-world experiments and (3) the extension of the functionality of these codes, permitting us to treat additional properties and new processes. In this paper we discuss the current status of techniques for performing quantum-based simulations on materials and present some illustrative examples of applications to complex quasiperiodic alloys, cluster-support interactions in microporous acid catalysts and magnetic nanostructures.
Isotropic properties of the photonic band gap in quasicrystals with low-index contrast
Rose, Priya; Abbate, G; Andreone, A
2011-01-01
We report on the formation and development of the photonic band gap in two-dimensional 8-, 10- and 12-fold symmetry quasicrystalline lattices of low index contrast. Finite size structures made of dielectric cylindrical rods were studied and measured in the microwave region, and their properties compared with a conventional hexagonal crystal. Band gap characteristics were investigated by changing the direction of propagation of the incident beam inside the crystal. Various angles of incidence from 0 \\degree to 30\\degree were used in order to investigate the isotropic nature of the band gap. The arbitrarily high rotational symmetry of aperiodically ordered structures could be practically exploited to manufacture isotropic band gap materials, which are perfectly suitable for hosting waveguides or cavities.
Properties of 1D classical and quantum Ising quasicrystals: rigorous results
Yessen, W. N.
2012-01-01
In this paper we consider one-dimensional classical and quantum spin-1=2 quasiperiodic Ising chains, with two-valued nearest neighbor interaction modulated by a Fibonacci substitution sequence on two letters. In the quantum case, we investigate the energy spectrum of the Ising Hamiltonian, in presence of constant transverse magnetic field, by employing the techniques that were developed in our previous work. In the classical case, we investigate and prove analyticity of the free energy functi...
Werchner, M; Schafer, M; Kira, M; Koch, S W; Sweet, J; Olitzky, J D; Hendrickson, J; Richards, B C; Khitrova, G; Gibbs, H M; Poddubny, A N; Ivchenko, E L; Voronov, M; Wegener, M
2009-04-13
A detailed experimental and theoretical study of the linear and nonlinear optical properties of different Fibonacci-spaced multiple-quantum-well structures is presented. Systematic numerical studies are performed for different average spacing and geometrical arrangement of the quantum wells. Measurements of the linear and nonlinear (carrier density dependent) reflectivity are shown to be in good agreement with the computational results. As the pump pulse energy increases, the excitation-induced dephasing broadens the exciton resonances resulting in a disappearance of sharp features and reduction in peak reflectivity.
Institute of Scientific and Technical Information of China (English)
YANG Ming-yang; ZHOU Jun; L Petti; S De Nicola; P Mormile
2011-01-01
We report a numerical method to analyze the fractal characteristics of far-field diffraction patterns for two-dimensional Thue-Morse(2-D TM) structures.The far-field diffraction patterns of the 2-D TM structures can be obtained by the numerical method,and they have a good agreement with the experimental ones.The analysis shows that the fractal characteristics of far-field diffraction patterns for the 2-D TM structures are determined by the inflation rule,which have potential applications in the design of optical diffraction devices.
Non-stochastic switching and emergence of magnetic vortices in artificial quasicrystal spin ice
Bhat, V. S.; Farmer, B.; Smith, N.; Teipel, E.; Woods, J.; Sklenar, J.; Ketterson, J. B.; Hastings, J. T.; De Long, L. E.
2014-08-01
Previous studies of artificial spin ice have been largely restricted to periodic dot lattices. Ferromagnetic switching of segments in an applied magnetic field is stochastic in periodic spin ice systems, which makes emergent phenomena, such as the formation of vortex loops, hard to control or predict. We fabricated finite, aperiodic Penrose P2 tilings as antidot lattices with fivefold rotational symmetry in permalloy thin films. Measurements of the field dependence of the static magnetization reveal reproducible knee anomalies whose number and form are temperature dependent, which suggests they mark cooperative rearrangements of the tiling magnetic texture. Our micromagnetic simulations of the P2 tiling are in good agreement with experimental magnetization data and exhibit non-stochastic magnetic switching of segments in applied field, and vortex loops that are stable over an extended field interval during magnetic reversal.
Properties of 1D classical and quantum Ising quasicrystals: rigorous results
Yessen, W N
2012-01-01
In this paper we consider one-dimensional classical and quantum spin-1=2 quasiperiodic Ising chains, with two-valued nearest neighbor interaction modulated by a Fibonacci substitution sequence on two letters. In the quantum case, we investigate the energy spectrum of the Ising Hamiltonian, in presence of constant transverse magnetic field, by employing the techniques that were developed in our previous work. In the classical case, we investigate and prove analyticity of the free energy function when the magnetic field, together with interaction strength couplings, is modulated by the same Fibonacci substitution (thus proving absence of phase transitions of any order at finite temperature). We also investigate the distribution of Lee-Yang zeros of the partition function in the complex magnetic field regime, and prove its Cantor set structure (together with some additional qualitative properties), thus providing a rigorous justification for the observations in some previous works. In both, quantum and classical...
Pressure-induced phase transitions in the Cd-Yb periodic approximant to a quasicrystal.
Watanuki, Tetsu; Machida, Akihiko; Ikeda, Tomohiro; Aoki, Katsutoshi; Kaneko, Hiroshi; Shobu, Takahisa; Sato, Taku J; Tsai, An Pang
2006-03-17
The phase study of a Cd-Yb 1/1 approximant crystal over a wide pressure and temperature range is crucial for the comparison study between periodic and quasiperiodic crystals. The Cd(4) tetrahedra, the most inner part of the atomic clusters, exhibited various structural ordering in the orientation sensitive to pressure and temperature. Five ordered phases appeared in a P-T span up to 5.2 GPa and down to 10 K. The propagation direction of ordering alternated from [110] to to at about 1.0 GPa and again to [110] at 3.5-4.3 GPa. The primarily ordered phases that appeared by cooling to 210-250 K between 1.0-5.2 GPa further transformed to finely ordered ones at 120-155 K. Besides the original short-range type interaction, a long-range type interaction was likely developed under pressure to lead to the primary ordering of Cd(4) tetrahedra. Coexistence of these interactions is responsible for the complicated phase behavior.
Self-assembly of hydrogen-bonded two-dimensional quasicrystals
Wasio, Natalie A.; Quardokus, Rebecca C.; Forrest, Ryan P.; Lent, Craig S.; Corcelli, Steven A.; Christie, John A.; Henderson, Kenneth W.; Kandel, S. Alex
2014-03-01
The process of molecular self-assembly on solid surfaces is essentially one of crystallization in two dimensions, and the structures that result depend on the interplay between intermolecular forces and the interaction between adsorbates and the underlying substrate. Because a single hydrogen bond typically has an energy between 15 and 35 kilojoules per mole, hydrogen bonding can be a strong driver of molecular assembly; this is apparent from the dominant role of hydrogen bonding in nucleic-acid base pairing, as well as in the secondary structure of proteins. Carboxylic acid functional groups, which provide two hydrogen bonds, are particularly promising and reliable in creating and maintaining surface order, and self-assembled monolayers of benzoic acids produce structure that depends on the number and relative placement of carboxylic acid groups. Here we use scanning tunnelling microscopy to study self-assembled monolayers of ferrocenecarboxylic acid (FcCOOH), and find that, rather than producing dimeric or linear structures typical of carboxylic acids, FcCOOH forms highly unusual cyclic hydrogen-bonded pentamers, which combine with simultaneously formed FcCOOH dimers to form two-dimensional quasicrystallites that exhibit local five-fold symmetry and maintain translational and rotational order (without periodicity) for distances of more than 400 ångströms.
Energy Technology Data Exchange (ETDEWEB)
Lokareddy, Ravi K.; Sankhala, Rajeshwer S.; Roy, Ankoor; Afonine, Pavel V.; Motwani, Tina; Teschke, Carolyn M.; Parent, Kristin N.; Cingolani, Gino (Rutgers); (LBNL); (Connecticut); (TJU); (MSU)
2017-01-30
Tailed bacteriophages and herpesviruses assemble infectious particles via an empty precursor capsid (or ‘procapsid’) built by multiple copies of coat and scaffolding protein and by one dodecameric portal protein. Genome packaging triggers rearrangement of the coat protein and release of scaffolding protein, resulting in dramatic procapsid lattice expansion. Here, we provide structural evidence that the portal protein of the bacteriophage P22 exists in two distinct dodecameric conformations: an asymmetric assembly in the procapsid (PC-portal) that is competent for high affinity binding to the large terminase packaging protein, and a symmetric ring in the mature virion (MV-portal) that has negligible affinity for the packaging motor. Modelling studies indicate the structure of PC-portal is incompatible with DNA coaxially spooled around the portal vertex, suggesting that newly packaged DNA triggers the switch from PC- to MV-conformation. Thus, we propose the signal for termination of ‘Headful Packaging’ is a DNA-dependent symmetrization of portal protein.
Salehipour, H.; Stuhne, G.; Peltier, W. R.
2012-12-01
The development of models of the ocean tides with higher resolution near the coastlines and courser mesh offshore, has been required due to the significant impacts of coastline configuration and bathymetry (associated with sea level rise) on the amplitude and phase of tidal constituents, not only under present conditions but also in the deep past [Griffiths and Peltier GRL 2008, Griffiths and Peltier AMS 2009, Hill et al. JGR 2011]. A global tidal model with enhanced resolution at the poles has been developed by Griffiths and Peltier [2008, 2009], which, although capable of highly resolving polar ocean tides , is based upon a standard structured Arakawa C grid and hence is not capable of resolving coastlines locally. Furthermore the use of a nested modelling approach, although it may enable local spatial refinement [Hill et al. 2011], nevertheless suffers from its inherent dependence on the availability of a global tidal model with necessarily low spatial resolution to provide the open boundary conditions required for the local high resolution model. On the other hand, an unstructured triangulation of the global domain provides a standalone framework that may be employed to study highly resolved regions without relying on secondary models. The first step in the development of the structure we are employing was described in Stuhne and Peltier [Ocean Modeling, 2009]. In further extending this modelling structure we are employing a new discontinuous Galerkin (DG) discretization of the governing equations in order to provide very high order of accuracy while also ensuring that momentum transport is locally conserved [Giraldo et al. JCP 2002]. After validating the 2D shallow water model with several test suites appropriate to aquaplanets [Williamson et al. JCP 1992, Galewsky et al. Tellus 2004, Nair and Lauritzen JCP 2010], the governing equations are extended to include the influence of internal tide drag in the deep ocean as well as the drag in shallow marginal seas together with the influence of gravitational self-attraction and loading. In this paper, we will explain the mathematical and numerical framework employed in the development of the DG global tidal model and present the validation results obtained using the present-day satellite altimetry data-constrained TPXO 6.2 global tidal solutions of Egbert et al. [JGR 1994].igure 1. Barotropic Instability Test of Galewsky et al. (Tellus 2004), with 2nd order DG
Energy Technology Data Exchange (ETDEWEB)
Jason A. Barrow
2003-08-05
The work presented in this dissertation has investigated three distinct areas of interest in the field of quasicrystals: bulk structure, transport properties, and electronic structure. First, they have described the results of a study which explored the fundamental interactions between the atomic species of the icosahedral Al-Pd-Mn quasicrystal. The goal of this work was to determine whether the pseudo-MacKay or Bergman type clusters have a special stability or are merely a geometric coincidence. This was carried out by using laser vaporization to produce gas-phase metal clusters, which were analyzed using time-of-flight mass spectrometry. Both the kinetic and thermodynamic stabilities of the clusters were probed. The data indicated no special stability for either pseudo-MacKay or Bergman type clusters as isolated units. This, however, is not proof that these clusters are simply a geometric coincidence. It is possible that such clusters only have stability in the framework of the bulk matrix and do not exist as isolated units. Next, they have reported their investigations of the bulk thermal transport properties of a decagonal Al-Ni-Co two dimensional quasicrystal in the temperature range 373K-873K. The properties of a sample oriented along the periodic axis and another oriented along the aperiodic axis were measured. A high degree of anisotropy was observed between the aperiodic and periodic directions. Additionally, the properties were measured for a sample miscut to an orientation 45{sup o} off-axis. The properties of the miscut sample were shown to have good agreement with a theoretical model used to describe thermal transport in metallic single crystals. This model only considers thermal transport by a free-electron gas; therefore, agreement with experimental data suggests the validity of the Drude free-electron model for the decagonal Al-Ni-Co at these temperatures. Consequently, the observed anisotropy may be adequately described using classical transport
Smetana, Volodymyr; Corbett, John D.; Miller, Gordon J.
2013-11-01
The Na-rich part (~30% Na) of the Na-Au-Ga system between NaAu2, NaGa4, and Na22Ga39 has been found to contain the ternary phases Na8Au9.8(4)Ga7.2 (I) and Na17Au5.87(2)Ga46.63 (II), according to the results of single crystal X-ray diffraction measurements. I is orthorhombic, Cmcm, a=5.3040(1), b=24.519(5), c=14.573(3) Å, and contains a network of clusters with local 5-fold symmetry along the a-axis. Such clusters are frequent building units in decagonal quasicrystals and their approximants. II is rhombohedral, R3¯m, a=16.325(2), c=35.242(7) Å, and contains building blocks that are structurally identical to the Bergman-type clusters as well as fused icosahedral units known with active metals, triels and late transition elements. II also contains a polycationic network with elements of the clathrate V type structure. Tight-binding electronic structure calculations using linear muffin-tin-orbital (LMTO) methods on idealized models of I and II indicate that both compounds are metallic with evident pseudogaps at the corresponding Fermi levels. The overall Hamilton bond populations are generally dominated by Au-Ga and Au-Au bonds in I and by Ga-Ga bonds in II; moreover, the Na-Au and Na-Ga contributions in I are unexpectedly large, ~20% of the total. A similar involvement of sodium in covalent bonding has also been found in the electron-richer i-Na13Au12Ga15 quasicrystal approximant.
Energy Technology Data Exchange (ETDEWEB)
Smetana, Volodymyr [Ames Laboratory; Corbett, John D.; Miller, Gordon J. [Ames Laboratory
2013-08-29
The Na-rich part (similar to 30% Na) of the Na-Au-Ga system between NaAu2, NaGa4, and Na(22)Ga39 has been found to contain the ternary phases NasAug(8)(4)Ga-7.2 (I) and NavAu(5.87(2))Ga46.63 (II), according to the results of single crystal X-ray diffraction measurements. I is orthorhombic, Cmcm, a= 5.3040(1), b=24.519(5), c=14.573(3) A, and contains a network of clusters with local 5-fold symmetry along the a-axis. Such clusters are frequent building units in decagonal quasicrystals and their approximants. II is rhombohedral, a =16.325(2), c=35.242(7) A, and contains building blocks that are structurally. identical to the Bergman-type clusters as well as fused icosahedral units known with active metals, triels and late transition elements. II also contains a polycationic network with elements of the clathrate V type structure. Tight-binding electronic structure calculations using linear muffin-tin-orbital (LMTO) methods on idealized models of I and II indicate that both compounds are metallic with evident pseudogaps at the corresponding Fermi levels. The overall Hamilton bond populations are generally dominated by Au-Ga and Au-Au bonds in I and by Ga-Ga bonds in II; moreover, the Na-Au and Na-Ga contributions in I are unexpectedly large, 20% of the total. A similar involvement of sodium in covalent bonding has also been found in the electron-richer i-Nai(3)Aui(2)Gai(5) quasicrystal approximant. (C) 2013 Elsevier Inc. All rights reserved.
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Smetana, Volodymyr; Lin, Qisheng; Pratt, Daniel K.; Kreyssig, Andreas; Ramazanoglu, Mehmet; Corbett, John D.; Goldman, Alan I.; Miller, Gordon J. [Ames
2013-09-26
Gold macht stabil: Na_{13}Au_{12}Ga_{15}, ein natriumhaltiges thermodynamisch stabiles quasikristallines Material, wurde bei einer systematischen Studie des polaren Na-Au-Ga-Intermetallsystems entdeckt. Sein Elektron/Atom-Verhältnis von 1.75 ist für Bergman-Ikosaederphasen extrem klein, doch der substanzielle Au-Anteil sorgt für eine Hume-Rothery-Stabilisierung und neuartige polar-kovalente Na-Au-Wechselwirkungen.
Pattabhiraman, Harini; Dijkstra, Marjolein
2017-09-01
We investigate the behaviour of a system of colloidal particles interacting with a hard-core and a repulsive square shoulder potential under the influence of a gravitational field using event-driven Brownian dynamics simulations. We use a fixed square shoulder diameter equal to 1.4 times the hard-core diameter of the colloids, for which we have previously calculated the equilibrium phase diagram considering two-dimensional disks [H. Pattabhiraman et al., J. Chem. Phys. 143, 164905 (2015) and H. Pattabhiraman and M. Dijkstra, J. Phys.: Condens. Matter 20, 094003 (2017)]. The parameters in the simulations are chosen such that the pressure at the bottom of the sediment facilitates the formation of phases in accordance with the calculated phase diagram of the two-dimensional system. It is surprising that we observe the formation of layers with dodecagonal, square, and hexagonal symmetries at the relevant pressures in the three-dimensional sedimentation column. In addition, we also observe a re-entrant behaviour exhibited by the colloidal fluid phase, engulfing a hexagonal crystal phase, in the sedimentation column. In other words, a floating crystal is formed between the colloidal fluid regions.
Costa, C H O; Vasconcelos, M S
2013-07-17
We employ a microscopic theory to investigate spin wave (magnon) propagation through their dispersion and transmission spectra in magnonic crystals arranged to display deterministic disorder. In this work the quasiperiodic arrangement investigated is the well-known generalized Fibonacci sequence, which is characterized by the σ(p,q) parameter, where p and q are non-zero integers. In order to determine the bulk modes and transmission spectra of the spin waves, the calculations are carried out for the exchange dominated regime within the framework of the Heisenberg model and taking into account the random phase approximation. We have considered magnetic materials that have a ferromagnetic order, and the transfer-matrix treatment is applied to simplify the algebra. The results reveal that spin wave spectra display a rich and interesting magnonic pass- and stop-bands structures, including an almost symmetric band gap distribution around of a mid-gap frequency, which depends on the Fibonacci sequence type.
Lifshitz, Ron; Even-Dar Mandel, Shahar
2011-07-01
We revisit the question of quantum dynamics of electrons on the off-diagonal Fibonacci tight-binding model. We find that typical dynamical quantities, such as the probability of an electron to remain in its original position as a function of time, display log-periodic oscillations on top of the leading-order power-law decay. These periodic oscillations with the logarithm of time are similar to the oscillations that are known to exist with the logarithm of temperature in the specific heat of Fibonacci electrons, yet they offer new possibilities for the experimental observation of this unique phenomenon.
Costa, C. H. O.; Vasconcelos, M. S.
2013-07-01
We employ a microscopic theory to investigate spin wave (magnon) propagation through their dispersion and transmission spectra in magnonic crystals arranged to display deterministic disorder. In this work the quasiperiodic arrangement investigated is the well-known generalized Fibonacci sequence, which is characterized by the σ(p,q) parameter, where p and q are non-zero integers. In order to determine the bulk modes and transmission spectra of the spin waves, the calculations are carried out for the exchange dominated regime within the framework of the Heisenberg model and taking into account the random phase approximation. We have considered magnetic materials that have a ferromagnetic order, and the transfer-matrix treatment is applied to simplify the algebra. The results reveal that spin wave spectra display a rich and interesting magnonic pass- and stop-bands structures, including an almost symmetric band gap distribution around of a mid-gap frequency, which depends on the Fibonacci sequence type.
Arnol'D, V. I.
This book is an English translation of the Russian original of 1989. It is based on a college lecture commemorating the tercentenary of Newton's book Philosophiae Naturalis Principia Mathematica. The author retraces the beginnings of mathematical analysis and theoretical physics in the works of the great scientists of the 17th century, and recounts the history of the discovery of the law of gravitation, discussions Newton had with Hooke and Leibniz, and much more. Some of Huygens' and Newton's ideas, several centuries ahead of their time, were developed only recently. The author follows the link between their inception and the break-throughs in contemporary mathematics and physics. The book provides present-day generalizations of Newton's theorems on the elliptical shape of orbits, attraction of spheres, and on the transcendence of Abelian integrals; it offers a brief review of the theory of regular and chaotic movement in celestial mechanics, including, for example, the problem of ports in the distribution of smaller planets and a discussion of the structure of planetary rings.
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Smetana, Volodymyr; Corbett, John D., E-mail: jcorbett@iastate.edu; Miller, Gordon J.
2013-11-15
The Na-rich part (∼30% Na) of the Na–Au–Ga system between NaAu{sub 2}, NaGa{sub 4}, and Na{sub 22}Ga{sub 39} has been found to contain the ternary phases Na{sub 8}Au{sub 9.8(4)}Ga{sub 7.2} (I) and Na{sub 17}Au{sub 5.87(2)}Ga{sub 46.63} (II), according to the results of single crystal X-ray diffraction measurements. I is orthorhombic, Cmcm, a=5.3040(1), b=24.519(5), c=14.573(3) Å, and contains a network of clusters with local 5-fold symmetry along the a-axis. Such clusters are frequent building units in decagonal quasicrystals and their approximants. II is rhombohedral, R3{sup ¯}m, a=16.325(2), c=35.242(7) Å, and contains building blocks that are structurally identical to the Bergman-type clusters as well as fused icosahedral units known with active metals, triels and late transition elements. II also contains a polycationic network with elements of the clathrate V type structure. Tight-binding electronic structure calculations using linear muffin–tin-orbital (LMTO) methods on idealized models of I and II indicate that both compounds are metallic with evident pseudogaps at the corresponding Fermi levels. The overall Hamilton bond populations are generally dominated by Au–Ga and Au–Au bonds in I and by Ga–Ga bonds in II; moreover, the Na–Au and Na–Ga contributions in I are unexpectedly large, ∼20% of the total. A similar involvement of sodium in covalent bonding has also been found in the electron-richer i-Na{sub 13}Au{sub 12}Ga{sub 15} quasicrystal approximant. - Graphical abstract: Multiply-endohedral Bergman-related clusters in the structure of Na{sub 17}Au{sub 5.9(1)}Ga{sub 46.6.} Display Omitted - Highlights: • Two new compounds with the local 5-fold symmetry have been investigated. • Na{sub 8}Au{sub 9.8(4)}Ga{sub 7.2} is an orthorhombic approximant of the Na{sub 13}Au{sub 12}Ga{sub 15} quasicrystal. • Na{sub 17}Au{sub 5.87(2)}Ga{sub 46.63} represents a rhombohedral distortion of the Bergman-type phases.
Orbits of crystallographic embedding of non-crystallographic groups and applications to virology.
Twarock, Reidun; Valiunas, Motiejus; Zappa, Emilio
2015-11-01
The architecture of infinite structures with non-crystallographic symmetries can be modelled via aperiodic tilings, but a systematic construction method for finite structures with non-crystallographic symmetry at different radial levels is still lacking. This paper presents a group theoretical method for the construction of finite nested point sets with non-crystallographic symmetry. Akin to the construction of quasicrystals, a non-crystallographic group G is embedded into the point group P of a higher-dimensional lattice and the chains of all G-containing subgroups are constructed. The orbits of lattice points under such subgroups are determined, and it is shown that their projection into a lower-dimensional G-invariant subspace consists of nested point sets with G-symmetry at each radial level. The number of different radial levels is bounded by the index of G in the subgroup of P. In the case of icosahedral symmetry, all subgroup chains are determined explicitly and it is illustrated that these point sets in projection provide blueprints that approximate the organization of simple viral capsids, encoding information on the structural organization of capsid proteins and the genomic material collectively, based on two case studies. Contrary to the affine extensions previously introduced, these orbits endow virus architecture with an underlying finite group structure, which lends itself better to the modelling of dynamic properties than its infinite-dimensional counterpart.
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Cai, T.; Shi, F.; Shen, Z.; Gierer, M.; Goldman, A.I.; Kramer, M.J.; Jenks, C.J.; Lograsso, T.A.; Delaney, D.W.; Thiel, P.A.; Van, M.A.
2001-04-15
We investigate the atomic structure of the fivefold surface of an icosahedral Al-Cu-Fe alloy, using scanning tunneling microscopy (STM) imaging and a special dynamical low energy-electron diffraction (LEED) method. STM indicates that the step heights adopt (primarily) two values in the ratio of tau, but the spatial distribution of these two values does not follow a Fibonacci sequence, thus breaking the ideal bulk-like quasicrystalline layer stacking order perpendicular to the surface. The appearance of screw dislocations in the STM images is another indication of imperfect quasicrystallinity. On the other hand, the LEED analysis, which was successfully applied to Al-Pd-Mn in a previous study, is equally successful for Al-Cu-Fe. Similar structural features are found for both materials, in particular for interlayer relaxations and surface terminations. Although there is no structural periodicity, there are clear atomic planes in the bulk of the quasicrystal, some of which can be grouped in recurring patterns. The surface tends to form between these grouped layers in both alloys. For Al-Cu-Fe, the step heights measured by STM are consistent with the thicknesses of the grouped layers favored in LEED. These results suggest that the fivefold Al-Cu-Fe surface exhibits a quasicrystalline layering structure, but with stacking defects.
Affine extensions of non-crystallographic Coxeter groups induced by projection
Dechant, Pierre-Philippe; BÅ`hm, Céline; Twarock, Reidun
2013-09-01
In this paper, we show that affine extensions of non-crystallographic Coxeter groups can be derived via Coxeter-Dynkin diagram foldings and projections of affine extended versions of the root systems E8, D6, and A4. We show that the induced affine extensions of the non-crystallographic groups H4, H3, and H2 correspond to a distinguished subset of those considered in [P.-P. Dechant, C. Bœhm, and R. Twarock, J. Phys. A: Math. Theor. 45, 285202 (2012)]. This class of extensions was motivated by physical applications in icosahedral systems in biology (viruses), physics (quasicrystals), and chemistry (fullerenes). By connecting these here to extensions of E8, D6, and A4, we place them into the broader context of crystallographic lattices such as E8, suggesting their potential for applications in high energy physics, integrable systems, and modular form theory. By inverting the projection, we make the case for admitting different number fields in the Cartan matrix, which could open up enticing possibilities in hyperbolic geometry and rational conformal field theory.
Gürcan, Ö D
2016-01-01
A discretization of the wave-number space of the Navier-Stokes equation, using a logarithmically spaced chain of alternating icosa-dodeca-hedral spheres is proposed. This strange choice allows the possibility of forming triangles using only discretized wave-vectors when the scaling between two consecutive dodecahedra is equal to the golden ratio, and the icosahedron between the two dodecahedra is the dual of the inner dodecahedron. Alternatively, the same discretization can be described as a logarithmically spaced (with a scaling equal to the golden ratio) dodecahedron-icosahedron compounds. A wave-vector which points from the origin to a vertex of such a mesh, can always find two other discretized wave-vectors that are also on the vertices of the mesh (which is not true for an arbitrary mesh). For each vertex (i.e. discretized wave-vector) in this space, there are either 9 or 15 pairs of vertices (i.e. wave-vectors) with which the initial vertex can interact to form a triangle. This allows the reduction of t...
Aleaciones cuasicristalinas Al93Fe3Cr2Ti2
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García-Escorial, Asunción
2015-12-01
Full Text Available Aluminium alloy powder having a nominal composition of Al93Fe3Cr2Ti2 (at% has been prepared using gas atomisation. The atomised powder present a microstructure of an aluminium matrix reinforced with a spherical quasicrystalline icosahedral phase, in the range of nanometre in size. The powder was consolidated into bars using warm extrusion. The microstructure of the extruded bars retains the quasicrystalline microstructure and the bars present outstanding mechanical properties, i.e. proof stress of 280 MPa at 300 °C. Upon heating the microstructure evolves towards the equilibrium. The thermal evolution was investigated by means of x-ray diffraction, differential scanning calorimeter, scanning electron microscopy and transmission electron microscopy. According to these observations a transformation in two steps is proposed. A first step consists in the decomposition of the supersaturated solid solution of the matrix and the quasicrystals, and a second step in the transformation of the quasicrystals into the equilibrium phases.Se ha obtenido por atomización por gas polvo de la aleación Al93Fe3Cr2Ti2 (at%. Este polvo presenta una microestructura de una matriz de aluminio reforzada por precipitados icosaédricos de tamaño nanométrico. El polvo fue consolidado por extrusión en forma de barras cilíndricas. La microestructura de las barras retiene la microestructura cuasicristalina de las partículas de polvo. El material consolidado presenta propiedades mecánicas prometedoras, como un límite elástico de 280 MPA a 300 °C. Con los tratamientos térmicos, la microestructura evoluciona hacia el equilibrio. Esta evolución se estudia por difracción de rayos x, calorimetría diferencial de barrido, microscopías electrónicas de barrido y de transmisión. A la luz de los resultados obtenidos se propone que la transformación de las fases con el tiempo de tratamiento térmico ocurre en dos pasos. Primeramente, tiene lugar la descomposición de la
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Téllez-Vázquez, J.O., E-mail: oswald.tellez@gmail.com [Instituto de Investigaciones en Metalurgia y Materiales, UMSNH, Edificio U, Ciudad Universitaria, CP 58060 Morelia Michoacán, México (Mexico); Patiño-Carachure, C., E-mail: cpatino@pampano.unacar.mx [Facultad de Ingeniería, Universidad Autónoma del Carmen, Campus III, Avenida Central S/N, Esq. Con Fracc. Mundo Maya, C.P. 24115 Ciudad del Carmen, Campeche, México (Mexico); Rosas, G., E-mail: grtrejo@yahoo07.com.mx [Instituto de Investigaciones en Metalurgia y Materiales, UMSNH, Edificio U, Ciudad Universitaria, CP 58060 Morelia Michoacán, México (Mexico)
2016-02-15
In this paper, the results of the Al{sub 2}O{sub 3} nanowires' growth through a chemical reaction between Al and water vapor at 1050 °C are presented. Our approach is based on two primary considerations. First, at room temperature, the Al{sub 65}Cu{sub 15}Co{sub 20} alloy is affected by the following mechanism: 2Al (s) + 3H{sub 2}O (g) → Al{sub 2}O{sub 3} (s) + H{sub 2} (g). In this reaction, the released hydrogen induces cleavage fracture of the material to form small particles. Second, the Al{sub 65}Cu{sub 15}Co{sub 20} quasicrystalline phase is transformed on heating to liquid + Al (Cu, Co) cubic phase through a peritectic reaction at 1050 °C. The Al-rich liquid then reacts with water vapor, forming Al{sub 2}O{sub 3} nanowires. X-ray diffraction (XRD) analysis shows that the formed nanowires have a hexagonal structure, and infrared analysis further confirms the presence of α-Al{sub 2}O{sub 3} phase in the final products. Transmission electron microscopy observations show that nanoparticles are present at the end of nanowires, suggesting the VLS growth mechanism. Elemental analysis by energy dispersive spectroscopy (EDS) indicates that the particles at the tip of the nanowires are mainly formed by Co and Cu alloying elements and small amounts of Al. Electron microscopy observations showed nanowires with diameters ranging from 20 to 70 nm; the average diameter was 37 nm and the nanowire lengths were up to several micrometers. - Highlights: • Hexagonal alumina nanowires are grown at 1050 °C through the VLS process. • Alumina nanowires are obtained by the decomposition of decagonal quasicrystalline phase. • The decagonal phase decomposition follows a peritectic reaction at 1030 °C. • Nanoparticles are obtained by hydrogen embrittlement mechanism. • The nanoparticles catalyze the water decomposition to form wires.
Directory of Open Access Journals (Sweden)
Sivacoumar Rajalingam
2015-01-01
Full Text Available A highly dispersive dual core quasi-periodic photonic crystal fiber is proposed for chromatic dispersion compensation. The dispersion for the dual concentric core fiber is optimized to compensate the chromatic dispersion with a high negative dispersion, accomplishing the communication bandwidth from S-band (1460 nm to L-band (1625 nm. By precise control of structural parameter we have achieved a maximum dispersion of −18,838 ps/nm-km with the phase matching wavelength centred around 1.55 μm. We also numerically investigate the influence of structural parameter and doping effects and its response on peak dispersion parameter.
The crystal structure of synthetic kutinaite, Cu14Ag6As7
DEFF Research Database (Denmark)
Karanovic, Ljiljana; Poleti, Dejan; Makovicky, Emil;
2002-01-01
kutinaite, X-ray diffraction, powder method, crystal structure, icosahedral alloy, arsenide, metal clusters......kutinaite, X-ray diffraction, powder method, crystal structure, icosahedral alloy, arsenide, metal clusters...
Icosahedral Li clusters in the structures of Li 33.3Ba 13.1Ca 3 and Li 18.9Na 8.3Ba 15.3
Smetana, Volodymyr; Babizhetskyy, Volodymyr; Hoch, Constantin; Simon, Arndt
2007-11-01
The intermetallic phases Li 33.3Ba 13.1Ca 3 and Li 18.9Na 8.3Ba 15.3 have been prepared and their crystal structures have been determined. According to single-crystal X-ray diffraction data, both compounds crystallize in new structure types with trigonal unit cells (Li 33.3Ba 13.1Ca 3: R3¯ c, a=19.9127(4) Å, c=90.213(3) Å, Z=18, V=30,978(1) Å 3 and Li 18.9Na 8.3Ba 15.3: P3¯, a=20.420(3) Å, c=92.914(19), Z=18, V=33,550(10) Å 3). The first compound can be described as a complicated variant of the arsenic structure. The second has similar packing of the Ba atoms but differs from the Ca-containing phase in the packing of the light elements. Both compounds contain icosahedron-based polytetrahedral clusters, typical for Li-rich phases, e.g. Ba 19Li 44.
Ektarawong, A.; Simak, S. I.; Hultman, L.; Birch, J.; Tasnádi, F.; Wang, F.; Alling, B.
2016-04-01
The elastic properties of alloys between boron suboxide (B6O) and boron carbide (B13C2), denoted by (B6O)1-x(B13C2)x, as well as boron carbide with variable carbon content, ranging from B13C2 to B4C are calculated from first-principles. Furthermore, the mixing thermodynamics of (B6O)1-x(B13C2)x is studied. A superatom-special quasirandom structure approach is used for modeling different atomic configurations, in which effects of configurational disorder between the carbide and suboxide structural units, as well as between boron and carbon atoms within the units, are taken into account. Elastic properties calculations demonstrate that configurational disorder in B13C2, where a part of the C atoms in the CBC chains substitute for B atoms in the B12 icosahedra, drastically increase the Young's and shear modulus, as compared to an atomically ordered state, B12(CBC). These calculated elastic moduli of the disordered state are in excellent agreement with experiments. Configurational disorder between boron and carbon can also explain the experimentally observed almost constant elastic moduli of boron carbide as the carbon content is changed from B4C to B13C2. The elastic moduli of the (B6O)1-x(B13C2)x system are also practically unchanged with composition if boron-carbon disorder is taken into account. By investigating the mixing thermodynamics of the alloys, in which the Gibbs free energy is determined within the mean-field approximation for the configurational entropy, we outline the pseudo-binary phase diagram of (B6O)1-x(B13C2)x. The phase diagram reveals the existence of a miscibility gap at all temperatures up to the melting point. Also, the coexistence of B6O-rich as well as ordered or disordered B13C2-rich domains in the material prepared through equilibrium routes is predicted.
PREFACE: 6th International Conference on Aperiodic Crystals (APERIODIC'09)
Grimm, Uwe; McGrath, Rónán; Degtyareva, Olga; Sharma, Hem Raj
2010-04-01
on quasicrystals (Eiji Abe), complex metal alloys (Alessandra Beni) and incommensurately modulated structures (Gervais Chapuis). While these were mainly aimed at younger researchers in the field, the lectures were very well attended and appreciated by the participants. The main programme ran from Monday morning until Friday lunchtime. It comprised 13 invited and 40 contributed plenary talks, and more than 40 posters, which were presented at two afternoon/evening poster sessions. The topics covered in the programme range from mathematical foundations, mathematical models, new materials, sample preparation, structure determination, physical properties and surface properties to industrial applications. Every presenter was invited to submit an article for this proceedings volume, and the 36 peer-reviewed papers in this volume present a cross-section of the range of presentations at the conference. They have been arranged into four categories, (i) quasicrystals, (ii) modulated structures, (iii) mathematical and theoretical aspects of aperiodic order, and (iv) approximants and complex phases. Prizes for best student presentations were awarded to Heinrich Orsini-Rosenberg (ETH Zurich) for his poster Tailor-made sevenfold approximants: ab-initio investigations on formation and stability and to Holger Euchner (Universität Stuttgart) for his contributed talk on Lattice dynamics in complex metallic alloys - vibrational properties of Zn11Mg2. In addition to a cash prize, Heinrich Orsini-Rosenberg received an icosahedral teapot, which was manufactured and donated by David Warrington, and Holger Euchner received a book prize. The meeting started with a welcome reception in the University's recently refurbished Victoria Gallery and Museum. A public lecture Simple sets of shapes that tile the plane but cannot ever repeat by Professor Sir Roger Penrose FRS attracted a wide audience and gave a fascinating insight into the discovery of the Penrose tiling, which is still the paradigm
Quasiperiodicity and 2D topology in 1D charge-ordered materials
Flicker, F.; van Wezel, J.
2015-01-01
The mathematical description of 1D quasicrystals has recently been linked to that of 2D quantum Hall states. The topological classification of 1D quasicrystals and the corresponding interpretation of their observed charge transport have been widely discussed. We demonstrate the equivalence of both 1
Institute of Scientific and Technical Information of China (English)
张振生; 章蓓; 徐军; 经光银
2006-01-01
针对半导体发光管(LED)器件普遍存在的出光效率低下的问题,首次采用聚焦离子束技术成功地在GaN基发光器件上制备了GaN二维八重准晶光子晶体(2D-8PQCs)结构.并将二维八重准晶光子晶体应用于电注入器件,当刻蚀孔径为600 nm,空气填充因子为30%时,得到了表面出光效率高达2.5倍的增强.通过微区电致发光与发光图样的研究,证实二维八重准晶光子晶体结构抑制了导波模式的传播,将LED中导波模式耦合到辐射模式,从而起到改进表面出光的作用.上述结果为二维准晶光子晶体在GaN基发光器件中的应用提供了一种可能的途径.
Energy Technology Data Exchange (ETDEWEB)
Rusinek, D.; Czub, J.; Niewolski, J. [AGH University of Science and Technology, Faculty of Physics and Applied Computer Science, Mickiewicza 30, 30-059 Kraków (Poland); Gondek, Ł., E-mail: lgondek@agh.edu.pl [AGH University of Science and Technology, Faculty of Physics and Applied Computer Science, Mickiewicza 30, 30-059 Kraków (Poland); Gajewska, M. [AGH University of Science and Technology, Academic Centre for Materials and Nanotechnology, Mickiewicza 30, 30-059 Kraków (Poland); Takasaki, A. [Department of Engineering Science and Mechanics, Shibaura Institute of Technology, Toyosu, Kotoku, Tokyo 135-8548 (Japan); Hoser, A. [Helmholtz Zentrum Berlin, Hahn-Meitner-Platz 1, 14109 Berlin (Germany); Żywczak, A. [AGH University of Science and Technology, Academic Centre for Materials and Nanotechnology, Mickiewicza 30, 30-059 Kraków (Poland)
2015-10-15
The mechanically alloyed Ti–Zr–Ni materials are extensively studied due to their promising properties concerning biomedical, electronic or hydrogen related applications (for example the gaseous hydrogen storage and the MNiH batteries). In this paper we address the very crucial issue of the structural properties and transformations of the amorphous and quasicrystalline Ti{sub 45}Zr{sub 38}Ni{sub 17−x}Fe{sub x} (x = 0, 4, 8) and their hydrides. According to the neutron diffraction results, the transformation of the amorphous Ti{sub 45}Zr{sub 38}Ni{sub 17} phase into the icosahedral quasicrystalline state (the i-phase) is quasi-continuous and starts at the relatively low temperature of 300 °C. At 500 °C the i-phase is well-developed. At higher temperatures the i-phase transforms into the approximant w-phase and eventually into the cubic phase (the c-phase). Interestingly, the deuterided i-phase exhibits completely different thermal evolution. Namely, this phase decomposes into the simple intermetallic compounds above 625 °C. What is worth-mentioning is that the release of deuterium is strictly related to that structural decomposition. The possibility of hydrogenation of the amorphous Ti{sub 45}Zr{sub 38}Ni{sub 17−x}Fe{sub x} phases with maintaining the amorphous nature of the alloys is the other extremely important field of our interest. We established a processing route to meet our goal. Finally, we show that introducing deuterium triggers an exciting phase transition from the deuterided amorphous phase into the unknown before, partially disordered, quasicrystalline-like phase (the glassy quasicrystal) without releasing of deuterium. - Highlights: • Formation and evolution of the quasicrystalline Ti{sub 45}Zr{sub 38}Ni{sub 17} phase is evidenced. • Fully deuterided Ti{sub 45}Zr{sub 38}Ni{sub 17−x}Fe{sub x} alloys, that remained amorphous, were obtained. • The deuterium atoms are likely the equivalent constituent of the amorphous alloys. • Glassy
Crystallization of Zr_{2}Pd_{x}Cu_{1-x} and Zr_{2}Ni_{x}Cu_{1-x} Metallic Glass
Energy Technology Data Exchange (ETDEWEB)
Xu, Min [Iowa State Univ., Ames, IA (United States)
2008-01-01
One interesting aspect of rretallic glasses is the numerous instances of the deviation of the phase selection from the amorphous state to thermodynamically stable phases during the crystallization process. Their devitrification pathways allow us to study the relationship between the original amorphous structure and their crystalline counter parts. Among the various factors of phase selections, size and electronic effects have been most extensively studied. Elucidating the phase selection process of a glassy alloy will be helpful to fill in the puzzle of the changes from disordered to ordered structures. In this thesis, Two model Zr_{2}Pd_{x}Cu_{1-x} and Zr_{2}Ni_{x}Cu_{1-x} (x = 0, 0.25, 0.5, 0.75 and 1) glassy systems were investigated since: (1) All of the samples can be made into a homogenous metallic glass; (2) The atomic radii differ from Pd to Cu is by 11%, while Ni has nearly the identical atomic size compare to Cu. Moreover, Pd and Ni differ by only one valence electron from Cu. Thus, these systems are ideal to test the idea of the effects of electronic structure and size factors; (3) The small number of components in these pseudo binary systems readily lend themselves to theoretical modeling. Using high temperature X-ray diffraction (HTXRD) and thermal analysis, topological, size, electronic, bond and chemical distribution factors on crystallization selections in Zr_{2}Pd_{x}Cu_{1-x} and Zr_{2}Ni_{x}Cu_{1-x} metallic glass have been explored. All Zr_{2}Pd_{x}Cu_{1-x} compositions share the same Cu11b phase with different pathways of meta-stable, icosahedral quasicrystalline phase (i-phase), and C16 phase formations. The quasicrystal phase formation is topologically related to the increasing icosahedral short range order (SRO) with Pd content in Zr_{2}Pd_{x}Cu_{1-x} system. Meta-stable C16 phase is competitive with
Low-dimensional boron structures based on icosahedron B12
Kah, C. B.; Yu, M.; Tandy, P.; Jayanthi, C. S.; Wu, S. Y.
2015-10-01
One-dimensional icosahedral boron chains and two-dimensional icosahedral boron sheets (icosahedral α, δ6, and δ4 sheets) that contain icosahedra B12 as their building units have been predicted in a computer simulation study using a state-of-the-art semi-empirical Hamiltonian. These novel low-dimensional icosahedral structures exhibit interesting bonding and electronic properties. Specifically, the three-center, two-electron bonding between icosahedra B12 of the boron bulk (rhombohedral boron) transforms into a two-center bonding in these new allotropes of boron sheets. In contrast to the previously reported stable buckled α and triangular boron monolayer sheets, these new allotropes of boron sheets form a planar network. Calculations of electronic density of states (DOS) reveal a semiconducting nature for both the icosahedral chain and the icosahedral δ6 and δ4 sheets, as well as a nearly gapless (or metallic-like) feature in the DOS for the icosahedral α sheet. The results for the energy barrier per atom between the icosahedral δ6 and α sheets (0.17 eV), the icosahedral δ6 and δ4 sheets (0.38 eV), and the icosahedral α and δ4 sheets (0.27 eV), as indicated in the respective parentheses, suggest that these new allotropes of boron sheets are relatively stable.
The relation between the generalised Eshelby integral and the generalised BCS and DB models
Institute of Scientific and Technical Information of China (English)
Fan Tian-You; Fan Lei
2011-01-01
The generalised BCS dislocation group model and the generalised DB atomic cohesive force zone model have obtained the same results on nonlinear fracture study of some one-, two-and three-dimensional quasicrystals. This work reveals some inherent connection between the two models, and finds that their common basis is the generalised Eshelby integral based on the generalised Eshelby energy-momentum tensor for quasicrystals. Further applications of the theory in solving nonlinear fracture problems of the materials are also discussed.
Structure determination of enterovirus 71
Plevka, Pavel; Perera, Rushika; Cardosa, Jane; Kuhn, Richard J.; Rossmann, Michael G
2012-01-01
Determination of the orientation of the enterovirus 71 virions in the crystal required the calculation of a locked rotation function that included only icosahedral threefold and fivefold symmetry axes. Otherwise, misleading high rotation-function values were produced by accidental alignment of icosahedral and crystallographic twofold axes.
Unlocking internal pres tress from protein nano shells
Klug, W.S.; Roos, W.H.; Wuite, G.J.
2012-01-01
The capsids of icosahedral viruses are closed shells assembled from a hexagonal lattice of proteins with fivefold angular defects located at the icosahedral vertices. Elasticity theory predicts that these disclinations are subject to an internal compressive prestress, which provides an explanation
Unlocking internal pres tress from protein nano shells
Klug, W.S.; Roos, W.H.; Wuite, G.J.
2012-01-01
The capsids of icosahedral viruses are closed shells assembled from a hexagonal lattice of proteins with fivefold angular defects located at the icosahedral vertices. Elasticity theory predicts that these disclinations are subject to an internal compressive prestress, which provides an explanation f
Relation between the geometrical and the electronic structures of buckyonions
Institute of Scientific and Technical Information of China (English)
王志坚; 李文铸; 曹志良; 韩汝珊
1995-01-01
An original scheme to represent all icosahedral fullerenes is set up. On the basis of realistic tight-binding approximate calculations, It is predicted that all icosahedral fullerenes can be classified into two classes: "metallic" balls and moderate gap "semiconductor" balls. There exists a very simple relation between these dasses and their structures specified by our representative scheme.
Crystallographic structural organization of human rhinovirus serotype 16, 14, 3, 2 and 1A
Janner, A.
2006-07-01
The capsid of the icosahedral virion is encapsulated between two polyhedra scaled according to the golden mean, each being composed of an icosahedron and a dodecahedron. Structural units of the coat proteins are enclosed into forms whose projections along the icosahedral symmetry axes obey the crystallographic law of rational indices.
Cubic Icosahedra? A Problem in Assigning Symmetry
Lloyd, D. R.
2010-01-01
There is a standard convention that the icosahedral groups are classified separately from the cubic groups, but these two symmetry types have been conflated as "cubic" in some chemistry textbooks. In this note, the connection between cubic and icosahedral symmetries is examined, using a simple pictorial model. It is shown that octahedral and…
Institute of Scientific and Technical Information of China (English)
蒋元祺; 彭平; 文大东; 韩绍昌
2013-01-01
采用基于NEB的MEP的LST/QST方法,发展了一种不依赖团簇初始结构而得到其低能稳态构型的过渡态搜索方法,预测和分析了孤立与铰链双二十面体Agn(n=13,19,23,24,25)的低能稳态构型.证实Ag13-Ih的低能稳态构型是一个含有五角双锥碎片的Ag13-C2扁平层状结构,而Ag19-D5h的低能稳态构型则是在13原子二十面体上添加6原子组成Ag19-C1球形结构.并且揭示Ag23-D3h,Ag24-D2h,Ag25-D5d与Agn(n=17～22)团簇一样,其低能稳态构型也含有一个13原子的变形二十面体核心.
Analysis alloy quasicrystalline Al62,2 Cu25,3 Fe12,5 for steam reforming of methanol
Directory of Open Access Journals (Sweden)
Lourdes Cristina Lucena Agostinho Jamshidi
2015-10-01
Full Text Available This study shows a good performance of quasicrystal Al62,2Cu25,3Fe12,5 as catalyst in catalytic reactions. This metal catalyst, without being leached with acid or base, with dry stoichiometric composition, Al62,2Cu25,3Fe12,5 is revealed among the reactions which occurred to be a partial oxidation; and promoted the formation of products: methanol, methanal + methanoic acid, water and dimethyl ether. For this research were used such experimental techniques as X-ray Diffraction (XRD to follow the evolution of the alloy phase, the Scanning Electron Microscopy (SEM that provides the study of surface microstructure, and Transmission Electron Microscopy (MET. All these techniques study the morphology of the internal phase, and defect a quasicrystalline nucleus. Catalytic tests of methanol conversion and selectivity intermediate products were obtained using this catalyst quasicrystal. The activity and stability of quasicrystal catalyst for reforming of methanol vapor show sufficient growth compared to the other catalysts. Fe and Cu species are highly dispersed in the homogeneous layer of quasicrystal catalyst which increase the catalytic activity and suppress the aggregation of Cu particles. We suppose that the quasicrystal can be a good catalyst used in a catalytic steam reforming, with high catalytic activity and excellent thermal stability.
SWAXS analysis on some quasicrystalline alloys: Nanoclusters and nanoaggregates
Energy Technology Data Exchange (ETDEWEB)
Tükel, Caner [Hacettepe Univ., Dept. of Nanotechnology and Nanomedicine, Ankara (Turkey); İde, Semra, E-mail: side@hacettepe.edu.tr [Hacettepe Univ., Dept. of Physics Eng., Beytepe, 06800 Ankara (Turkey); Yıldırım, Leyla [Hacettepe Univ., Dept. of Physics Eng., Beytepe, 06800 Ankara (Turkey); Erbudak, Mehmet [Solid State Physics, ETHZ, CH-8093 Zürich (Switzerland)
2013-12-25
Highlights: •Quasicrystals have rotational symmetry yet no periodicity in the atomic structure. •SAXS/WAXS methods are firstly applied to the studied type quasicrystals (QCs). •It is found that the QCs (Al–Co–Ni and Al–Co–Cu) are cluster-assembled materials. •In the clusters, the distance between central and external Al atoms is about 0.7 nm. •Four types of aggregations located around of main decagonal phase are found. -- Abstract: Mesoscopic structure of two decagonal quasicrystalline samples, Al–Co–Ni and Al–Co–Cu, is investigated by XRD and SEM. Simultaneous SAXS and WAXS (SWAXS) measurements give information on the shape, size, and pair-distance distributions of nanometer-size aggregates contained in the analyzed volume. Decagonal single quasicrystal structures, quasicrystalline approximants, and nanometer-size domain structures are found to coexist in the samples.
Fabrication of ten-fold photonic quasicrystalline structures
Energy Technology Data Exchange (ETDEWEB)
Sun, XiaoHong, E-mail: iexhsun@zzu.edu.cn; Wu, YuLong; Liu, Wen; Liu, Wei [Henan Key Laboratory of Laser and Opto-electric Information Technology, Zhengzhou University, Henan 450052 (China); Han, Juan; Jiang, Lei [Center for Bioengineering and Biotechnology, State Key Laboratory of Heavy Oil Processing China University of Petroleum, Qingdao 266580 (China)
2015-05-15
Compared to periodic crystals, quasicrystals have higher point group symmetry and are more favorable in achieving complete band-gaps. In this report, a top-cut prism interferometer is designed to fabricate ten-fold photonic quasicrystalline structures. By optimizing the exposing conditions and material characteristics, appropriate quasicrystals have been obtained in the SU8 photoresist films. Atomic Force Microscopy and laser diffraction are used to characterize the fabricated structures. The measurement results show the consistence between the theoretical design and experiments. This will provide guidance for the large-area and fast production of ten-fold quasicrystalline structures with high quality.
Quasi-crystalline geometry for architectural structures
DEFF Research Database (Denmark)
Weizierl, Barbara; Wester, Ture
2001-01-01
Artikel på CD-Rom 8 sider. The quasi-crystal (QC) type of material was discovered in 1983 by Dan Schechtman from Technion, Haifa. This new crystalline structure of material broke totally with the traditional conception of crystals and geometry introducing non-periodic close packing of cells....... The purpose of the paper is to investigate some possibilities for the application of Quasi-Crystal geometry for structures in architecture. The basis for the investigations is A: to use the Golden Cubes (the two different hexahedra consisting of rhombic facets where the length of the diagonals has the Golden...
Institute of Scientific and Technical Information of China (English)
Li Wu; Fan Tian You
2011-01-01
The fundamental plastic nature of the quasicrystalline materials remains an open problem due to its essential complicacy. By developing the proposed generalized cohesive force model, the plastic deformation of crack in point group 10,10 decagonal quasicrystals is analysed strictly and systematically. The crack tip opening displacement (CTOD) and the size of the plastic zone around the crack tip are determined exactly. The quantity of the crack tip opening displacement can be used as a parameter of nonlinear fracture mechanics of quasicrystalline material. In addition, the present work may provide a way for the plastic analysis of quasicrystals.
Scaling in the Optical Characteristics of Aperiodic Structures with Self-Similarity Symmetry
Energy Technology Data Exchange (ETDEWEB)
Zotov, A. M.; Korolenko, P. V., E-mail: pvkorolenko@rambler.ru; Mishin, A. Yu. [Moscow State University (Russian Federation)
2010-11-15
The properties of diffraction gratings and multilayered systems constructed using 1D models of quasicrystals are considered based on numerical simulation. It is shown that there is a direct relationship between the self-similarity symmetry of quasicrystals and scaling in the characteristics of the above-mentioned optical devices. The degree of structural correspondence between the graphical representations of the geometric properties of crystals, light diffraction patterns of gratings, and the transmission spectra of multilayered systems is estimated. It is shown that certain types of self-similarity symmetry make the characteristics of aperiodic diffraction gratings highly stable to a change in the size ratio of forming elements.
[Special features of water structure formation in biosystems according to dielkometric data].
Gall', L N; Masiukevich, S V; Gall', N R
2014-01-01
Experimental data on dielectric function and dielectric loss tangent in living and non-living water-containing systems have been discussed from the viewpoint of our earlier concept on energy transfer in living systems and the role of water in this process. Estimates have been made of a mean length of fractal quasi-crystals, representing the form of biomolecules hydration in the living system; the expected lengths of these quasicrystals are of order of 1000 H2O molecules. It is concluded that the peaks at the curve of frequency dependence of dielectric loss tangent in living systems is due to water sub-system, but not biomolecular vibrations.
Theoretical study on the composition location of the best glass formers in Cu-Zr amorphous alloys.
Wang, Da; Zhao, Shi-Jin; Liu, Li-Min
2015-01-29
This study combines the molecular dynamics (MD) simulations and first-principles approach to explain the experimental observation that the best glass formers of Cu-Zr bulk metallic glasses (BMGs) have the compositions Cu50Zr50 and Cu64Zr36. These two best glass formers are first calculated to be most abundantly composed of Cu6Zr7 and Cu8Zr5 icosahedral clusters when compared in the compositional range of CuxZr100-x (45 ≤ x ≤ 70), and then these two icosahedral clusters are calculated to have the lowest formation energy among the icosahedral clusters CuxZr13-x (3 ≤ x ≤ 10), as well as possessing some characteristics in electronic structure and chemical hardness. Through understanding the properties of specific icosahedral clusters in metallic glasses, the structural and energetic contribution to the glass-forming ability are systematically discussed.
Harmgarth, Nicole; Hrib, Cristian G; Lorenz, Volker; Hilfert, Liane; Edelmann, Frank T
2014-11-11
An unprecedented deboronation reaction of icosahedral carboranes is described, in which a BH group of m-carborane is detached from the cage and incorporated into an unusual nido-carborane-anellated diazadiborepine ring system.
Impact of a nonuniform charge distribution on virus assembly
Li, Siyu; Erdemci-Tandogan, Gonca; Wagner, Jef; van der Schoot, Paul; Zandi, Roya
2017-08-01
Many spherical viruses encapsulate their genomes in protein shells with icosahedral symmetry. This process is spontaneous and driven by electrostatic interactions between positive domains on the virus coat proteins and the negative genomes. We model the effect of the nonuniform icosahedral charge distribution from the protein shell instead using a mean-field theory. We find that this nonuniform charge distribution strongly affects the optimal genome length and that it can explain the experimentally observed phenomenon of overcharging of virus and viruslike particles.
Aperiodic order and spectral properties
Baake, Michael; Damanik, David; Grimm, Uwe
2015-01-01
This article presents a very gentle introduction to the field of aperiodic order, aimed at a general audience. It is intended to provide a "Snapshot of Modern Mathematics" relating to the Oberwolfach mini-workshop "Dynamical versus Diffraction Spectra in the Theory of Quasicrystals" in November/December 2014.
Fibonacci Sequences and the Multiperiodicity of the Variable Star UW Herculis
Institute of Scientific and Technical Information of China (English)
Juan Garc(i)a Escudero
2003-01-01
We present an application of the methods recently developed for thestudy of quasicrystal structures to the analysis of multiperiodicity of semiregularvariables. A light curve analysis of UW Her shows frequencies that can be in-cluded within the general scheme characterizing the Fourier spectra of Fibonacciquasiperiodic sequences. The analysed data come from the BAA Variable Star Sec-tion computerised archive.
Institute of Scientific and Technical Information of China (English)
董闯; 王英敏; 羌建兵; 王清
2011-01-01
Quasicrystals are solid phases having long-range quasiperiodic translational order and non-crystallographic rotational symmetry. The discovery of quasicrystals has brought about a paradigm shift in the understanding of the structure of matters. The influences of it. Which is in obedience to no previously thought-out plan, on the way of thinking of Human beings are enormous, profound and lasting. Daniel Shechtman won the Nobel Prize for Chemistry in 2011 for his discovery of quasicrystals. The past and the current status of quasicrystal research are shortly reviewed in this paper, in which the outstanding scientific contributions of Chinese scientists are introduced.%准晶是具有长程准周期性平移序和非晶体学旋转对称的固态有序相.它的出现导致了晶体学与凝聚态物质结构理论的一次革命,极大推动了相关学科的完善和发展.其发现者Daniel Shechtman因此获得2011年度诺贝尔化学奖.本文简介了准晶的发现、结构特征和发展现状,同时介绍了中国科学家在这一领域的独特贡献.
Quasi-crystalline geometry for architectural structures
DEFF Research Database (Denmark)
Wester, Ture; Weinzieri, Barbara
The quasi-crystal (QC) type of material was discovered in 1983 by Dan Schechtman from Technion, Haifa. This new crystalline structure of material broke totally with the traditional conception of crystals and geometry introducing non-periodic close packing of cells with fivefold symmetry in 3D space...
Models, mysteries, and magic of molecules
Boeyens, Jan C A
2008-01-01
Aspects of molecular behaviour, central to the understanding of chemical and life sciences, feature in this collection of structurally biased papers, ranging from a study of transition-metal complexes, through proteins and their interactions, polymorphism, quasicrystals, to life in extreme environmentsHighlights the need to identify common criteria for understanding the molecular basis of life.
Volfson, Boris
2013-09-01
The hypothesis of transition from a chaotic Dirac Sea, via highly unstable positronium, into a Simhony Model of stable face-centered cubic lattice structure of electrons and positrons securely bound in vacuum space, is considered. 13.75 Billion years ago, the new lattice, which, unlike a Dirac Sea, is permeable by photons and phonons, made the Universe detectable. Many electrons and positrons ended up annihilating each other producing energy quanta and neutrino-antineutrino pairs. The weak force of the electron-positron crystal lattice, bombarded by the chirality-changing neutrinos, may have started capturing these neutrinos thus transforming from cubic crystals into a quasicrystal lattice. Unlike cubic crystal lattice, clusters of quasicrystals are "slippery" allowing the formation of centers of local torsion, where gravity condenses matter into galaxies, stars and planets. In the presence of quanta, in a quasicrystal lattice, the Majorana neutrinos' rotation flips to the opposite direction causing natural transformations in a category comprised of three components; two others being positron and electron. In other words, each particle-antiparticle pair "e-" and "e+", in an individual crystal unit, could become either a quasi- component "e- ve e+", or a quasi- component "e+ - ve e-". Five-to-six six billion years ago, a continuous stimulation of the quasicrystal aetherial lattice by the same, similar, or different, astronomical events, could have triggered Hebbian and anti-Hebbian learning processes. The Universe may have started writing script into its own aether in a code most appropriate for the quasicrystal aether "hardware": Eight three-dimensional "alphabet" characters, each corresponding to the individual quasi-crystal unit shape. They could be expressed as quantum Turing machine qubits, or, alternatively, in a binary code. The code numerals could contain terminal and nonterminal symbols of the Chomsky's hierarchy, wherein, the showers of quanta, forming the
From structure of the complex to understanding of the biology
Energy Technology Data Exchange (ETDEWEB)
Rossmann, Michael G., E-mail: mr@purdue.edu [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Arisaka, Fumio [Graduate School and School of Bioscience and Biotechnology, Tokyo Institute of Technology, 5249 Nagatsuta-cho, Yokohama 226-8501-B39 (Japan); Battisti, Anthony J.; Bowman, Valorie D.; Chipman, Paul R.; Fokine, Andrei; Hafenstein, Susan [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Kanamaru, Shuji [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Graduate School and School of Bioscience and Biotechnology, Tokyo Institute of Technology, 5249 Nagatsuta-cho, Yokohama 226-8501-B39 (Japan); Kostyuchenko, Victor A. [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Mesyanzhinov, Vadim V.; Shneider, Mikhail M. [Laboratory of Molecular Bioengineering, Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, 16/10 Miklukho-Maklaya Street, Moscow, 117997 (Russian Federation); Morais, Marc C.; Leiman, Petr G. [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Palermo, Laura M.; Parrish, Colin R. [James A. Baker Institute, College of Veterinary Medicine, Cornell University, Ithaca, NY 14853 (United States); Xiao, Chuan [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States)
2007-01-01
The most extensive structural information on viruses relates to apparently icosahedral virions and is based on X-ray crystallography and on cryo-electron microscopy single-particle reconstructions. This paper concerns itself with the study of the macromolecular complexes that constitute viruses, using structural hybrid techniques. The most extensive structural information on viruses relates to apparently icosahedral virions and is based on X-ray crystallography and on cryo-electron microscopy (cryo-EM) single-particle reconstructions. Both techniques lean heavily on imposing icosahedral symmetry, thereby obscuring any deviation from the assumed symmetry. However, tailed bacteriophages have icosahedral or prolate icosahedral heads that have one obvious unique vertex where the genome can enter for DNA packaging and exit when infecting a host cell. The presence of the tail allows cryo-EM reconstructions in which the special vertex is used to orient the head in a unique manner. Some very large dsDNA icosahedral viruses also develop special vertices thought to be required for infecting host cells. Similarly, preliminary cryo-EM data for the small ssDNA canine parvovirus complexed with receptor suggests that these viruses, previously considered to be accurately icosahedral, might have some asymmetric properties that generate one preferred receptor-binding site on the viral surface. Comparisons are made between rhinoviruses that bind receptor molecules uniformly to all 60 equivalent binding sites, canine parvovirus, which appears to have a preferred receptor-binding site, and bacteriophage T4, which gains major biological advantages on account of its unique vertex and tail organelle.
Formation of fivefold axes in the FCC-metal nanoclusters
Energy Technology Data Exchange (ETDEWEB)
Myasnichenko, Vladimir S., E-mail: virtson@gmail.com [Altai State Technical University, 46 Lenina av., Barnaul 656038 (Russian Federation); Starostenkov, Mikhail D. [Altai State Technical University, 46 Lenina av., Barnaul 656038 (Russian Federation)
2012-11-01
Highlights: Black-Right-Pointing-Pointer Formation of fcc-metal nanoclusters having the fivefold symmetry. Black-Right-Pointing-Pointer Formation of the cores of icosahedral symmetry in the gold, silver and copper nanoparticles. Black-Right-Pointing-Pointer Construction of bimetallic clusters with icosahedral symmetry and increased fractal dimensionality. - Abstract: Formation of atomistic structures of metallic Cu, Au, Ag clusters and bimetallic Cu-Au clusters was studied with the help of molecular dynamics using the many-body tight-binding interatomic potential. The simulation of the crystallization process of clusters with the number of atoms ranging from 300 to 1092 was carried out. The most stable configurations of atoms in the system, corresponding to the minimum of potential energy, was found during super-fast cooling from 1000 K. Atoms corresponding to fcc, hcp, and Ih phases were identified by the method of common neighbor analysis. Incomplete icosahedral core can be discovered at the intersection of one of the Ih axes with the surface of monometallic cluster. The decahedron-shaped structure of bimetallic Cu-Au cluster with seven completed icosahedral cores was obtained. The principles of the construction of small bimetallic clusters with icosahedral symmetry and increased fractal dimensionality were offered.
Formation of quasicrystalline phase in Al70-x Ga x Pd17Mn13 alloys
Yadav, T. P.; Singh, Devinder; Shahi, Rohit R.; Shaz, M. A.; Tiwari, R. S.; Srivastava, O. N.
2011-07-01
In the present investigation, the formation and stability of icosahedral phase in Al70- x Ga x Pd17Mn13 alloys has been explored using X-ray diffraction, scanning, transmission electron microscopy and energy dispersive X-ray analysis. Cast alloys and melt-spun ribbons with x = 2.5, 5, 7.5, 10, 12.5, 15 and 20 have been investigated. In both cases, the alloys up to 5 at% Ga exhibit the formation of pure icosahedral phase. However, for x ≥5 at% Ga content, the cast alloy exhibits the formation of multiphase material, consisting of an icosahedral phase along with AlPd-type B2 and ξ‧ crystalline (orthorhombic structure with unit cell a = 23.5 Å, b = 16.6 Å and c = 12.4 Å) phases. In the case of the melt spun ribbon for x = 5 at% Ga, only an icosahedral phase has been found, but for 15 > x > 5 at% Ga, an icosahedral phase is the majority phase with AlPd-type B2 phase being the minority component. For x = 15 at% Ga, a Al3Pd2-type hexagonal phase together with a small amount of quasicrystalline phase is formed. However, for x = 20, only a hexagonal Al3Pd2 phase results.
Analysis of boron carbides' electronic structure
Howard, Iris A.; Beckel, Charles L.
1986-01-01
The electronic properties of boron-rich icosahedral clusters were studied as a means of understanding the electronic structure of the icosahedral borides such as boron carbide. A lower bound was estimated on bipolaron formation energies in B12 and B11C icosahedra, and the associated distortions. While the magnitude of the distortion associated with bipolaron formation is similar in both cases, the calculated formation energies differ greatly, formation being much more favorable on B11C icosahedra. The stable positions of a divalent atom relative to an icosahedral borane was also investigated, with the result that a stable energy minimum was found when the atom is at the center of the borane, internal to the B12 cage. If incorporation of dopant atoms into B12 cages in icosahedral boride solids is feasible, novel materials might result. In addition, the normal modes of a B12H12 cluster, of the C2B10 cage in para-carborane, and of a B12 icosahedron of reduced (D sub 3d) symmetry, such as is found in the icosahedral borides, were calculated. The nature of these vibrational modes will be important in determining, for instance, the character of the electron-lattice coupling in the borides, and in analyzing the lattice contribution to the thermal conductivity.
Tanda, Satoshi; Matsuyama, Toyoki; Oda, Migaku; Asano, Yasuhiro; Yakubo, Kousuke
2006-08-01
.]. Nanofibers of hydrogen storage alloy / I. Saita ... [et al.]. Synthesis of stable icosahedral quasicrystals in Zn-Sc based alloys and their magnetic properties / S. Kashimoto and T. Ishimasa. One-armed spiral wave excited by eam pressure in accretion disks in Be/X-Ray binaries / K. Hayasaki and A. T. Okazaki -- IV. Topological defects and excitations. Topological excitations in the ground state of charge density wave systems / P. Monceau. Soliton transport in nanoscale charge-density-wave systems / K. Inagaki, T. Toshima and S. Tanda. Topological defects in triplet superconductors UPt3, Sr[symbol]RuO[symbol], etc. / K. Maki ... [et al.]. Microscopic structure of vortices in type II superconductors / K. Machida ... [et al.]. Microscopic neutron investigation of the Abrikosov state of high-temperature superconductors / J. Mesot. Energy dissipation at nano-scale topological defects of high-Tc superconductors: microwave study / A. Maeda. Pressure induced topological phase transition in the heavy Fermion compound CeAl[symbol] / H. Miyagawa ... [et al.]. Explanation for the unusual orientation of LSCO square vortex lattice in terms of nodal superconductivity / M. Oda. Local electronic states in Bi[symbol]Sr[symbol]CaCu[symbol]O[symbol] / A. Hashimoto ... [et al.] -- V. Topology in quantum phenomena. Topological vortex formation in a Bose-Einstein condensate of alkali-metal atoms / M. Nakahara. Quantum phase transition of [symbol]He confined in nano-porous media / K. Shirahama, K. Yamamoto and Y. Shibayama. A new mean-field theory for Bose-Einstein condensates / T. Kita. Spin current in topological cristals / Y. Asano. Antiferromagnetic defects in non-magnetic hidden order of the heavy-electron system URu[symbol]Si[symbol] / H. Amitsuka, K. Tenya and M. Yokoyama. Magnetic-field dependences of thermodynamic quantities in the vortex state of Type-II superconductors / K. Watanabe, T. Kita and M. Arai. Three-magnon-mediated nuclear spin relaxation in quantum ferrimagnets of topological
A Ginzburg-Landau model for the expansion of a dodecahedral viral capsid
Zappa, E.; Indelicato, G.; Albano, A.; Cermelli, P.
2013-11-01
We propose a Ginzburg-Landau model for the expansion of a dodecahedral viral capsid during infection or maturation. The capsid is described as a dodecahedron whose faces, meant to model rigid capsomers, are free to move independent of each other, and has therefore twelve degrees of freedom. We assume that the energy of the system is a function of the twelve variables with icosahedral symmetry. Using techniques of the theory of invariants, we expand the energy as the sum of invariant polynomials up to fourth order, and classify its minima in dependence of the coefficients of the Ginzburg-Landau expansion. Possible conformational changes of the capsid correspond to symmetry breaking of the equilibrium closed form. The results suggest that the only generic transition from the closed state leads to icosahedral expanded form. Our approach does not allow to study the expansion pathway, which is likely to be non-icosahedral.
Highly uniform platinum icosahedra made by hot injection-assisted GRAILS method.
Zhou, Wei; Wu, Jianbo; Yang, Hong
2013-06-12
Highly uniform Pt icosahedral nanocrystals with an edge length of 8.8 nm were synthesized in nonhydrolytic systems using the hot injection-assisted GRAILS (gas reducing agent in liquid solution) method. The results show the key factors for the shape control include fast nucleation, kinetically controlled growth, and protection from oxidation by air. The effect of oxygen molecules on the Pt morphology was experimentally confirmed based on the study of shape evolution of icosahedral crystals upon exposure to oxygen gas. The Pt icosahedral catalysts obtained had an area-specific activity of 0.83 mA/cm(2) Pt, four times that of 0.20 mA/cm(2) Pt for typical Pt/C catalysts, in an oxygen reduction reaction (ORR).
The local structure of transition metal doped semiconducting boron carbides
Energy Technology Data Exchange (ETDEWEB)
Liu Jing; Dowben, P A [Department of Physics and Astronomy and the Nebraska Center for Materials and Nanoscience, Behlen Laboratory of Physics, University of Nebraska-Lincoln, PO Box 880111, Lincoln, NE 68588-0111 (United States); Luo Guangfu; Mei Waining [Department of Physics, University of Nebraska at Omaha, Omaha, NE 68182-0266 (United States); Kizilkaya, Orhan [J. Bennett Johnston Sr. Center for Advanced Microstructures and Devices, Louisiana State University, 6980 Jefferson Hwy., Baton Rouge LA 70806 (United States); Shepherd, Eric D; Brand, J I [College of Engineering, and the Nebraska Center for Materials and Nanoscience, N209 Walter Scott Engineering Center, 17th and Vine Streets, University of Nebraska-Lincoln, Lincoln, NE 68588-0511 (United States)
2010-03-03
Transition metal doped boron carbides produced by plasma enhanced chemical vapour deposition of orthocarborane (closo-1,2-C{sub 2}B{sub 10}H{sub 12}) and 3d metal metallocenes were investigated by performing K-edge extended x-ray absorption fine structure and x-ray absorption near edge structure measurements. The 3d transition metal atom occupies one of the icosahedral boron or carbon atomic sites within the icosahedral cage. Good agreement was obtained between experiment and models for Mn, Fe and Co doping, based on the model structures of two adjoined vertex sharing carborane cages, each containing a transition metal. The local spin configurations of all the 3d transition metal doped boron carbides, Ti through Cu, are compared using cluster and/or icosahedral chain calculations, where the latter have periodic boundary conditions.
Indian Academy of Sciences (India)
Alok Singh; A P Tsai
2003-02-01
Nanomaterials are playing an increasingly important role in modern technologies. Interfaces are crucial in nanotechnology. In this study, we have examined the stability of nanoparticles. Major emphasis is on understanding the effect of interfaces on melting. Melting behaviour of nanocrystalline interfaces, created by embedding lead and bismuth nanoparticles in quasicrystalline matrices, was studied. Sharply faceted and coherent interfaces can be related to sharper melting transitions, while irregularly shaped and incoherent interfaces can be directly correlated with lowering of melting temperatures. It is shown here that solid lead forms a high energy interface with phason strain-free quasicrystal (resulting in a lowering of the melting temperature) while bismuth forms a low energy interface with the quasicrystal (resulting in superheating, unusual for bismuth).
Fabrication of photonic quasicrystalline structures in the sub-micrometer scale
Wang, Shuai; Sun, XiaoHong; Li, WenYang; Liu, Wei; Jiang, Lei; Han, Juan
2016-05-01
Compared to periodic crystals, photonic quasicrystals (PQC) have higher point group symmetry and are more favorable in achieving complete band-gaps. In this report, a top-cut prism interferometer is designed to fabricate ten-fold photonic quasicrystalline structures in the sub-micro scale. Based on the difference of production conditions, a variety of quasicrystals have been obtained in the SU8 photoresist films. Scanning Probe Microscopy and laser diffraction are used to characterize the produced structures. The corresponding theoretical analysis is also provided to compare with the experimental results. This will provide guidance for the large-area and fast production of ten-fold quasicrystalline structures with high quality.
Bio-inspired seismic metamaterials: Time domain simulations in transformed crystals
Aznavourian, Ronald; Brule, Stephane; Enoch, Stefan; Guenneau, Sebastien
2016-01-01
We introduce the concept of transformation crystallography which consists of the application of geometric transforms to periodic structures. We consider motifs with three-fold, four-fold and six-fold symmetries according to the crystallographic restriction theorem. Furthermore, we define motifs with five-fold symmetry such as quasi-crystals generated by a cut-and-projection method. We analyze elastic wave propagation in the transformed crystals and (Penrose-type) quasi-crystals with the finite difference time domain freeware SimSonic. We consider geometric transforms underpinning the design of seismic cloaks with square, circular, elliptical and peanut shapes in the context of triangular, square and honeycomb crystals. Interestingly, the use of morphing techniques leads to the design of cloaks with interpolated geometries reminiscent of Victor Vasarely's artwork. Employing the case of transformed graphene-like (honeycomb) structures allows one to draw useful analogies between large-scale seismic metamaterials...
Mathematics of aperiodic order
Lenz, Daniel; Savinien, Jean
2015-01-01
What is order that is not based on simple repetition, that is, periodicity? How must atoms be arranged in a material so that it diffracts like a quasicrystal? How can we describe aperiodically ordered systems mathematically? Originally triggered by the – later Nobel prize-winning – discovery of quasicrystals, the investigation of aperiodic order has since become a well-established and rapidly evolving field of mathematical research with close ties to a surprising variety of branches of mathematics and physics. This book offers an overview of the state of the art in the field of aperiodic order, presented in carefully selected authoritative surveys. It is intended for non-experts with a general background in mathematics, theoretical physics or computer science, and offers a highly accessible source of first-hand information for all those interested in this rich and exciting field. Topics covered include the mathematical theory of diffraction, the dynamical systems of tilings or Delone sets, their cohomolog...
Reflection Quasilattices and the Maximal Quasilattice
Boyle, Latham
2016-01-01
We introduce the concept of a {\\it reflection quasilattice}, the quasiperiodic generalization of a Bravais lattice with irreducible reflection symmetry. Among their applications, reflection quasilattices are the reciprocal (i.e. Bragg diffraction) lattices for quasicrystals and quasicrystal tilings, such as Penrose tilings, with irreducible reflection symmetry and discrete scale invariance. In a follow-up paper, we will show that reflection quasilattices can be used to generate tilings in real space with properties analogous to those in Penrose tilings, but with different symmetries and in various dimensions. Here we prove that reflection quasilattices only exist in dimensions two, three and four, and we prove that there is a unique reflection quasilattice in dimension four: the "maximal reflection quasilattice" in terms of dimensionality and symmetry. We further show that, unlike crystallographic Bravais lattices, all reflection quasilattices are invariant under rescaling by certain discrete scale factors. W...
Quantum emulation of quasiperiodic systems
Senaratne, Ruwan; Geiger, Zachary; Fujiwara, Kurt; Singh, Kevin; Rajagopal, Shankari; Weld, David
2016-05-01
Tunable quasiperiodic optical traps can enable quantum emulation of electronic phenomena in quasicrystals. A 1D bichromatic lattice or a Gaussian beam intersecting a 2D square lattice in a direct analogy of the ``cut-and-project'' construction can be used to create tunable 1D quasiperiodic potentials for cold neutral atoms. We report on progress towards the observation of singular continuous diffraction patterns, fractal energy spectra, and Bloch oscillations in these synthetic quasicrystals. We will also discuss the existence of edge states which can be topologically pumped across the lattice by varying a phasonic parameter. We acknowledge support from the ONR, the ARO and the PECASE and DURIP programs, the AFOSR, the Alfred P. Sloan foundation and the President's Research Catalyst Award from the University of California Office of the President.
Disordered Materials An Introduction
Ossi, Paolo M
2006-01-01
This self-contained text introduces the physics of structurally disordered condensed systems at the level of advanced undergraduate and graduate students. Among the topics are the geometry and symmetries of the structural units used as building blocks of extended structures, the various kinds of disorder, the phenomenology and the main theories of the glass transition, the structure of amorphous systems and the techniques to investigate it, the evolution of system's structure with its size (clusters) and the presence of orientational order in the absence of translational order (quasicrystals). In the second edition, the treatment of the mode coupling theory of the glass transition has been enlarged and connects now to a new section on collective excitations in disordered systems. Special attention has been devoted to nanometer-sized disordered systems, with emphasis on cluster-assembled materials. Questions of what governs the occurrence and stability of quasicrystals, the features of the amorphous to quasicr...
Surface Reactivity of Quasicrystalline Materials
Jenks, Cynthia J.
1997-03-01
A fundamental knowledge and understanding of the reactivity of quasicrystalline materials is of great interest because of certain practical properties these materials possess, namely low coefficients of friction and oxidation resistance. A recent "hierarchical cluster" model proposed by Janot(C. Janot Phys. Rev. B 56 (1996) 181.) predicts that quasicrystal surfaces should be intrinsically inert and rough, and is useful in explaining their interesting properties. Surface structure and preparation may play a role in the applicability of this model. In this talk, we examine these factors and present experimental measurements of the surface reactivity of some Al-based quasicrystalline materials under ultra-high vacuum conditions (less than 2 x 10-10 Torr). To gain an understanding of what properties are unique to quasicrystals, we make comparisons with the surface reactivity of crystalline alloys of similar composition and pure, crystalline aluminum. note number.
Crystallization by stochastic flips
Bodini, Olivier; Fernique, Thomas; Regnault, Damien
2010-04-01
Tilings are often used as a toy model for quasicrystals, with the ground states corresponding to the tilings satisfying some local properties (matching rules). In this context, a challenging problem is to provide a theory for quasicrystals growth. One of the proposed theories is the relaxation process. One assumes that the entropy of a tiling increases with the number of tilings which can be formed with the same tiles, while its energy is proportional to the ratio of satisfied matching rules. Then, by starting from an entropically stabilized tiling at high temperature and by decreasing the temperature, the phason flips which decrease (resp. increase) the energy would become more and more favoured (resp. inhibited). Ideally, the tiling eventually satisfies all the matching rules, and thus shows a quasicrystalline structure. This paper describes a stochastic process inspired by this and discusses its convergence rate.
Marder, Michael P
2010-01-01
This Second Edition presents an updated review of the whole field of condensed matter physics. It consolidates new and classic topics from disparate sources, teaching not only about the effective masses of electrons in semiconductor crystals and band theory, but also about quasicrystals, dynamics of phase separation, why rubber is more floppy than steel, granular materials, quantum dots, Berry phases, the quantum Hall effect, and Luttinger liquids.
Conduction in quasiperiodic and quasirandom lattices: Fibonacci, Riemann, and Anderson models
Varma, V. K.; Pilati, S.; Kravtsov, V. E.
2016-12-01
We study the ground state conduction properties of noninteracting electrons in aperiodic but nonrandom one-dimensional models with chiral symmetry and make comparisons against Anderson models with nondeterministic disorder. The first model we consider is the Fibonacci lattice, which is a paradigmatic model of quasicrystals; the second is the Riemann lattice, which we define inspired by Dyson's proposal on the possible connection between the Riemann hypothesis and a suitably defined quasicrystal. Our analysis is based on Kohn's many-particle localization tensor defined within the modern theory of the insulating state. In the Fibonacci quasicrystal, where all single-particle eigenstates are critical (i.e., intermediate between ergodic and localized), the noninteracting electron gas is found to be an insulator, due to spectral gaps, at various specific fillings ρ , including the values ρ =1 /gn , where g is the golden ratio and n is any integer; however away from these spectral anomalies, the system is found to be a conductor, including the half-filled case. In the Riemann lattice metallic behavior is found at half filling as well; however, in contrast to the Fibonacci quasicrystal, the Riemann lattice is generically an insulator due to single-particle eigenstate localization, likely at all other fillings. Its behavior turns out to be alike that of the off-diagonal Anderson model, albeit with different system-size scaling of the band-center anomalies. The advantages of analyzing the Kohn's localization tensor instead of other measures of localization familiar from the theory of Anderson insulators (such as the participation ratio or the Lyapunov exponent) are highlighted.
Hughes, Barry D.; Ninham, Barry W.
2016-02-01
A single mathematical theme underpins disparate physical phenomena in classical, quantum and statistical mechanical contexts. This mathematical "correspondence principle", a kind of wave-particle duality with glorious realizations in classical and modern mathematical analysis, embodies fundamental geometrical and physical order, and yet in some sense sits on the edge of chaos. Illustrative cases discussed are drawn from classical and anomalous diffusion, quantum mechanics of single particles and ideal gases, quasicrystals and Casimir forces.
Allowable irreducible representations of the point groups with five-fold rotational axes
Indian Academy of Sciences (India)
K Ram Mohana Rao; B Simhachalam; P Hemagiri Rao
2012-12-01
Allowable irreducible representations of the point groups with five-fold rotations – that represent the symmetry of the quasicrystals in two and three dimensions – are derived by employing the little group technique in conjunction with the solvability property. The point groups $D_{5h}(\\bar{10}m2)$ and $I_{h}(\\dfrac{2}{m} \\bar{3} \\bar{5})$ are taken to illustrate the method.
A minimal representation of the self-assembly of virus capsids
Llorente, J M Gomez; Breton, J
2013-01-01
Viruses are biological nanosystems with a capsid of protein-made capsomer units that encloses and protects the genetic material responsible for their replication. Here we show how the geometrical constraints of the capsomer-capsomer interaction in icosahedral capsids fix the form of the shortest and universal truncated multipolar expansion of the two-body interaction between capsomers. The structures of many of the icosahedral and related virus capsids are located as single lowest energy states of this potential energy surface. Our approach unveils relevant features of the natural design of the capsids and can be of interest in fields of nanoscience and nanotechnology where similar hollow convex structures are relevant.
Quasiperiodic Frank-Kasper phases derived from the square-triangle dodecagonal tiling
Sadoc, Jean-François
2016-01-01
Frank-Kasper (F-K) phases form an important set of large-cell crystalline structures describing many inter-metallic alloys. They are usually described in term of their atomic environments, with atoms having $12, 14, 15$ and $16$ neighbours, coded into the canonical $Z_p$ cells (with $p$ the coordination number), the case $p=12$ corresponding to a local icosahedral environment. In addition, the long range structure is captured by the geometry of a network (called either "major skeleton" or "disclination network") connecting only the non-icosahedral sites (with $p\
Structural transition and melting of onion-ring Pd Pt bimetallic clusters
Cheng, Daojian; Cao, Dapeng
2008-08-01
We use canonical Monte Carlo simulations to study the melting of icosahedral and decahedral onion-ring Pd-Pt bimetallic clusters consisting of 147 atoms. Structural transition from decahedron to icosahedron-like is found for the decahedral onion-ring 147-atom Pd-Pt cluster before melting. Also, the melting point of the decahedral onion-ring 147-atom Pd-Pt cluster is lower than the corresponding icosahedral cluster. In addition, at the higher temperatures after melting, the four-shell onion-ring structure becomes unstable, and can be transformed into the three-shell onion-like structure.
Surface reconstruction precursor to melting in Au309 clusters
Directory of Open Access Journals (Sweden)
Fuyi Chen
2011-09-01
Full Text Available The melting of gold cluster is one of essential properties of nanoparticles and revisited to clarify the role played by the surface facets in the melting transition by molecular dynamics simulations. The occurrence of elaborate surface reconstruction is observed using many-body Gupta potential as energetic model for 309-atom (2.6 nm decahedral, cuboctahedral and icosahedral gold clusters. Our results reveal for the first time a surface reconstruction as precursor to the melting transitions. The surface reconstruction lead to an enhanced melting temperature for (100 faceted decahedral and cuboctahedral cluster than (111 faceted icosahedral gold cluster, which form a liquid patch due to surface vacancy.
Directory of Open Access Journals (Sweden)
Gu-Qing Guo
2015-11-01
Full Text Available Revealing the essential structural features of metallic glasses (MGs will enhance the understanding of glass-forming mechanisms. In this work, a feasible scheme is provided where we performed the state-of-the-art synchrotron-radiation based experiments combined with simulations to investigate the microstructures of ZrCu amorphous compositions. It is revealed that in order to stabilize the amorphous state and optimize the topological and chemical distribution, besides the icosahedral or icosahedral-like clusters, other types of clusters also participate in the formation of the microstructure in MGs. This cluster-level co-existing feature may be popular in this class of glassy materials.
Lepeshev, A. A.; Rozhkova, E. A.; Karpov, I. V.; Ushakov, A. V.; Fedorov, L. Yu.
2013-12-01
The physical, mechanical, and tribological properties of quasicrystalline coatings based on the Al65Cu23Fe12 alloy prepared by plasma spraying have been investigated. The specific features of the phase formation due to the competitive interactions of the icosahedral ψ and cubic β phases have been elucidated. A correlation between the microhardness and the content of the icosahedral phase in the coating has been determined. The decisive role of the quasicrystalline phase in the formation of high tribological characteristics of the coatings has been revealed and tested.
Structure determination of enterovirus 71
Energy Technology Data Exchange (ETDEWEB)
Plevka, Pavel; Perera, Rushika; Cardosa, Jane; Kuhn, Richard J.; Rossmann, Michael G. (Purdue); (Sentinext)
2013-02-20
Enterovirus 71 is a picornavirus that causes hand, foot and mouth disease but may induce fatal neurological illness in infants and young children. Enterovirus 71 crystallized in a body-centered orthorhombic space group with two particles in general orientations in the crystallographic asymmetric unit. Determination of the particle orientations required that the locked rotation function excluded the twofold symmetry axes from the set of icosahedral symmetry operators. This avoided the occurrence of misleading high rotation-function values produced by the alignment of icosahedral and crystallographic twofold axes. Once the orientations and positions of the particles had been established, the structure was solved by molecular replacement and phase extension.
Crystallization on prestructured seeds.
Jungblut, Swetlana; Dellago, Christoph
2013-01-01
The crystallization transition of an undercooled monodisperse Lennard-Jones fluid in the presence of small prestructured seeds is studied with transition path sampling combined with molecular dynamics simulations. Compared to the homogeneous crystallization, clusters of a few particles arranged into a face- and body-centered cubic structure enhance the crystallization, while icosahedrally ordered seeds do not change the reaction rate. We identify two distinct nucleation regimes-close to the seed and in the bulk. Crystallites form close to the face- and body-centered structures and tend to stay away from the icosahedrally ordered seeds.
A Density Functional Theory Study on the Deformation Behaviors of Fe-Si-B Metallic Glasses
Directory of Open Access Journals (Sweden)
Guang-Ping Zheng
2012-08-01
Full Text Available Density functional theory has been employed to investigate the deformation behaviors of glassy Fe-Si-B model systems prepared by ab initio molecular dynamics. The atomistic deformation defects which are closely related to the local dilation volumes or excess volumes and unstable bonding have been systematically analyzed. It has been found that the icosahedral structures are relatively stable under shear deformation until fracture occurs. Plastic flow is indicated by interruption of percolating icosahedral structures, caused by unstable Fe-Si bonding of p-s hybridization in nature.
Twenty-four near-instabilities of Caspar-Klug viruses
Englert, François; Peeters, Kasper; Taormina, Anne
2008-09-01
Group theoretical arguments combined with normal mode analysis techniques are applied to a coarse-grained approximation of icosahedral viral capsids which incorporates areas of variable flexibility. This highlights a remarkable structure of the low-frequency spectrum in this approximation, namely, the existence of a plateau of 24 near zero modes with universal group theory content.
A virus of hyperthermophilic archaea with a unique architecture among DNA viruses
Rensen, E.I.; Mochizuki, T,; Quemin, E.R. J.; Schouten, S.; Krupovica, M.; Prangishvili, D.
2016-01-01
Viruses package their genetic material in diverse ways. Most known strategies include encapsulation of nucleic acids into spherical or filamentous virions with icosahedral or helical symmetry, respectively. Filamentous viruses with dsDNA genomes are currently associated exclusively with Archaea. Her
Indian Academy of Sciences (India)
Tina M Briere; Marcel H F Sluiter; Vijay Kumar; Yoshiyuki Kawazoe
2003-01-01
The geometries of several Mn clusters in the size range Mn13–Mn23 are studied via the generalized gradient approximation to density functional theory. For the 13- and 19-atom clusters, the icosahedral structures are found to be most stable, while for the 15-atom cluster, the bcc structure is more favoured. The clusters show ferrimagnetic spin configurations.
Hao, Erhong; Fabre, Bruno; Fronczek, Frank R; Vicente, M Graça H
2007-11-14
The synthesis, X-ray structure and electropolymerization of three new carbon-carbon linked di(2-thiophenyl)carboranes (, and ) are reported; the resulting polymers bearing icosahedral ortho-, meta- or para-carborane clusters show high thermal and electrochemical stabilities in comparison with unsubstituted polythiophene; the ortho-carborane-containing polymer has the highest conductivity of the new materials.
Devitrification of rapidly quenched Al–Cu–Ti amorphous alloys
Indian Academy of Sciences (India)
D K Misra; R S Tiwari; O N Srivastava
2003-08-01
X-ray diffraction, transmission electron microscopy and differential scanning calorimetry were carried out to study the transformation from amorphous to icosahedral/crystalline phases in the rapidly quenched Al50Cu45Ti5 and Al45Cu45Ti10 alloys. In the present investigation, we have studied the formation and stability of amorphous phase in Al50Cu45Ti5 and Al45Cu45Ti10 rapidly quenched alloys. The DSC curve shows a broad complex type of exothermic overlapping peaks (288–550°C) for Al50Cu45Ti5 and a well defined peak around 373°C for Al45Cu45Ti10 alloy. In the case of Al50Cu45Ti5 alloy amorphous to icosahedral phase transformation has been observed after annealing at 280°C for 73 h. Large dendritic growth of icosahedral phase along with -Al phase has been found. Annealing of Al50Cu45Ti5 alloy at 400°C for 8 h results in formation of Al3Ti type phase. Al45Cu45Ti10 amorphous alloy is more stable in comparison to Al50Cu45Ti5 alloy and after annealing at 400°C for 8 h it also transforms to Al3Ti type phase. However, this alloy does not show amorphous to icosahedral phase transformation.
Isolation of cyanophage CrV infecting
Steenhauer, L.M.; Wierenga, J.; Carreira, C; Limpens, R.W.A.L.; Koster, A.J.; Pollard, P.C.; Brussaard, C.P.D.
2016-01-01
ABSTRACT: A lytic virus that infects a European strain of the freshwater filamentous cyano-bacterium Cylindrospermopsis raciborskii was isolated from a lake in the Netherlands and partially characterised. With a genome size of 110 ± 15 kb, an icosahedral capsid of 65 ± 1 nm (n = 22) and a long non-c
A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO2 reduction
DEFF Research Database (Denmark)
Lysgaard, Steen; Mýrdal, Jón Steinar Garðarsson; Hansen, Heine Anton
2015-01-01
Using a DFT-based genetic algorithm (GA) approach, we have determined the most stable structure and stoichiometry of a 309-atom icosahedral AuCu nanoalloy, for potential use as an electrocatalyst for CO2 reduction. The identified core–shell nano-particle consists of a copper core interspersed...
Distinct DNA exit and packaging portals in the virus Acanthamoeba polyphaga mimivirus.
Directory of Open Access Journals (Sweden)
Nathan Zauberman
2008-05-01
Full Text Available Icosahedral double-stranded DNA viruses use a single portal for genome delivery and packaging. The extensive structural similarity revealed by such portals in diverse viruses, as well as their invariable positioning at a unique icosahedral vertex, led to the consensus that a particular, highly conserved vertex-portal architecture is essential for viral DNA translocations. Here we present an exception to this paradigm by demonstrating that genome delivery and packaging in the virus Acanthamoeba polyphaga mimivirus occur through two distinct portals. By using high-resolution techniques, including electron tomography and cryo-scanning electron microscopy, we show that Mimivirus genome delivery entails a large-scale conformational change of the capsid, whereby five icosahedral faces open up. This opening, which occurs at a unique vertex of the capsid that we coined the "stargate", allows for the formation of a massive membrane conduit through which the viral DNA is released. A transient aperture centered at an icosahedral face distal to the DNA delivery site acts as a non-vertex DNA packaging portal. In conjunction with comparative genomic studies, our observations imply a viral packaging pathway akin to bacterial DNA segregation, which might be shared by diverse internal membrane-containing viruses.
Distinct DNA exit and packaging portals in the virus Acanthamoeba polyphaga mimivirus.
Zauberman, Nathan; Mutsafi, Yael; Halevy, Daniel Ben; Shimoni, Eyal; Klein, Eugenia; Xiao, Chuan; Sun, Siyang; Minsky, Abraham
2008-05-13
Icosahedral double-stranded DNA viruses use a single portal for genome delivery and packaging. The extensive structural similarity revealed by such portals in diverse viruses, as well as their invariable positioning at a unique icosahedral vertex, led to the consensus that a particular, highly conserved vertex-portal architecture is essential for viral DNA translocations. Here we present an exception to this paradigm by demonstrating that genome delivery and packaging in the virus Acanthamoeba polyphaga mimivirus occur through two distinct portals. By using high-resolution techniques, including electron tomography and cryo-scanning electron microscopy, we show that Mimivirus genome delivery entails a large-scale conformational change of the capsid, whereby five icosahedral faces open up. This opening, which occurs at a unique vertex of the capsid that we coined the "stargate", allows for the formation of a massive membrane conduit through which the viral DNA is released. A transient aperture centered at an icosahedral face distal to the DNA delivery site acts as a non-vertex DNA packaging portal. In conjunction with comparative genomic studies, our observations imply a viral packaging pathway akin to bacterial DNA segregation, which might be shared by diverse internal membrane-containing viruses.
Konevtsova, O V; Lorman, V L; Rochal, S B
2016-05-01
We consider the symmetry and physical origin of collective displacement modes playing a crucial role in the morphological transformation during the maturation of the HK97 bacteriophage and similar viruses. It is shown that the experimentally observed hexamer deformation and pentamer twist in the HK97 procapsid correspond to the simplest irreducible shear strain mode of a spherical shell. We also show that the icosahedral faceting of the bacteriophage capsid shell is driven by the simplest irreducible radial displacement field. The shear field has the rotational icosahedral symmetry group I while the radial field has the full icosahedral symmetry I_{h}. This difference makes their actions independent. The radial field sign discriminates between the icosahedral and the dodecahedral shapes of the faceted capsid shell, thus making the approach relevant not only for the HK97-like viruses but also for the parvovirus family. In the frame of the Landau-Ginzburg formalism we propose a simple phenomenological model valid for the first reversible step of the HK97 maturation process. The calculated phase diagram illustrates the discontinuous character of the virus shape transformation. The characteristics of the virus shell faceting and expansion obtained in the in vitro and in vivo experiments are related to the decrease in the capsid shell thickness and to the increase of the internal capsid pressure.
Konevtsova, O. V.; Lorman, V. L.; Rochal, S. B.
2016-05-01
We consider the symmetry and physical origin of collective displacement modes playing a crucial role in the morphological transformation during the maturation of the HK97 bacteriophage and similar viruses. It is shown that the experimentally observed hexamer deformation and pentamer twist in the HK97 procapsid correspond to the simplest irreducible shear strain mode of a spherical shell. We also show that the icosahedral faceting of the bacteriophage capsid shell is driven by the simplest irreducible radial displacement field. The shear field has the rotational icosahedral symmetry group I while the radial field has the full icosahedral symmetry Ih. This difference makes their actions independent. The radial field sign discriminates between the icosahedral and the dodecahedral shapes of the faceted capsid shell, thus making the approach relevant not only for the HK97-like viruses but also for the parvovirus family. In the frame of the Landau-Ginzburg formalism we propose a simple phenomenological model valid for the first reversible step of the HK97 maturation process. The calculated phase diagram illustrates the discontinuous character of the virus shape transformation. The characteristics of the virus shell faceting and expansion obtained in the in vitro and in vivo experiments are related to the decrease in the capsid shell thickness and to the increase of the internal capsid pressure.
Complete genome sequence of the podoviral bacteriophage CP24R virulent for Clostridium perfringens
Bacteriophage 'CP24R was isolated from raw sewage of a waste treatment plant and lytic activity was observed against a type C Clostridium perfringens isolate. Electron microscopy revealed a small virion (44nm diameter icosahedral capsid) with a short, non-contractile tail, indicative of the family ...
2016-01-01
Members of the Marseilleviridae family are large DNA viruses with icosahedral particles that infect Acanthamoeba cells. This report presents a new Marseilleviridae family member discovered in a water/soil sample from a river in Tokyo, named Tokyovirus, with genome size of 370 to 380 kb. PMID:27284144
2007-01-01
International audience; The synthesis, X-ray structure and electropolymerization of three new carbon-carbon linked di(2-thiophenyl)carboranes (, and ) are reported; the resulting polymers bearing icosahedral ortho-, meta- or para-carborane clusters show high thermal and electrochemical stabilities in comparison with unsubstituted polythiophene; the ortho-carborane-containing polymer has the highest conductivity of the new materials.
Design of a hyperstable 60-subunit protein icosahedron
Hsia, Yang; Bale, Jacob B.; Gonen, Shane; Shi, Dan; Sheffler, William; Fong, Kimberly K.; Nattermann, Una; Xu, Chunfu; Huang, Po-Ssu; Ravichandran, Rashmi; Yi, Sue; Davis, Trisha N.; Gonen, Tamir; King, Neil P.; Baker, David
2016-07-01
The icosahedron is the largest of the Platonic solids, and icosahedral protein structures are widely used in biological systems for packaging and transport. There has been considerable interest in repurposing such structures for applications ranging from targeted delivery to multivalent immunogen presentation. The ability to design proteins that self-assemble into precisely specified, highly ordered icosahedral structures would open the door to a new generation of protein containers with properties custom-tailored to specific applications. Here we describe the computational design of a 25-nanometre icosahedral nanocage that self-assembles from trimeric protein building blocks. The designed protein was produced in Escherichia coli, and found by electron microscopy to assemble into a homogenous population of icosahedral particles nearly identical to the design model. The particles are stable in 6.7 molar guanidine hydrochloride at up to 80 degrees Celsius, and undergo extremely abrupt, but reversible, disassembly between 2 molar and 2.25 molar guanidinium thiocyanate. The icosahedron is robust to genetic fusions: one or two copies of green fluorescent protein (GFP) can be fused to each of the 60 subunits to create highly fluorescent ‘standard candles’ for use in light microscopy, and a designed protein pentamer can be placed in the centre of each of the 20 pentameric faces to modulate the size of the entrance/exit channels of the cage. Such robust and customizable nanocages should have considerable utility in targeted drug delivery, vaccine design and synthetic biology.
Bereszczak, Jessica Z; Havlik, Marlene; Weiss, Victor U; Marchetti-Deschmann, Martina; van Duijn, Esther; Watts, Norman R; Wingfield, Paul T; Allmaier, Guenter; Steven, Alasdair C; Heck, Albert J R
2014-01-01
The capsid of hepatitis B virus (HBV) is a major viral antigen and important diagnostic indicator. HBV capsids have prominent protrusions ('spikes') on their surface and are unique in having either T = 3 or T = 4 icosahedral symmetry. Mouse monoclonal and also human polyclonal antibodies bind either
New Insights into Viral Architecture via Affine Extended Symmetry Groups
Directory of Open Access Journals (Sweden)
T. Keef
2008-01-01
Full Text Available Since the seminal work of Caspar and Klug on the structure of the protein containers that encapsulate and hence protect the viral genome, it has been recognized that icosahedral symmetry is crucial for the structural organization of viruses. In particular, icosahedral symmetry has been invoked in order to predict the surface structures of viral capsids in terms of tessellations or tilings that schematically encode the locations of the protein subunits in the capsids. Whilst this approach is capable of predicting the relative locations of the proteins in the capsids, a prediction on the relative sizes of different virus particles in a family cannot be made. Moreover, information on the full 3D structure of viral particles, including the tertiary structures of the capsid proteins and the organization of the viral genome within the capsid are inaccessible with their approach. We develop here a mathematical framework based on affine extensions of the icosahedral group that allows us to address these issues. In particular, we show that the relative radii of viruses in the family of Polyomaviridae and the material boundaries in simple RNA viruses can be determined with our approach. The results complement Caspar and Klug's theory of quasi-equivalence and provide details on virus structure that have not been accessible with previous methods, implying that icosahedral symmetry is more important for virus architecture than previously appreciated.
Curley, B.C.; Johnston, R.L.; Young, N.P.; Li, Z.; Di Vece, M.; Palmer, R.E.; Bleloch, A.l.
2007-01-01
Gold clusters with icosahedral, decahedral, and cuboctahedral shell structures, have been studied using the Gupta many-body potential, to aid in the structural characterization of surface-deposited Au309 clusters using high-angle annular dark field-scanning transmission electron microscopy (HAADF-ST
Design of a hyperstable 60-subunit protein icosahedron
Hsia, Yang; Bale, Jacob B.; Gonen, Shane; Shi, Dan; Sheffler, William; Fong, Kimberly K.; Nattermann, Una; Xu, Chunfu; Huang, Po-Ssu; Ravichandran, Rashmi; Yi, Sue; Davis, Trisha N.; Gonen, Tamir; King, Neil P.; Baker, David
2016-01-01
The icosahedron and the dodecahedron are the largest of the Platonic solids, and icosahedral protein structures are widely utilized in biological systems for packaging and transport1,2. There has been considerable interest in repurposing such structures3–5, for example, virus-like particles for the targeted delivery and vaccine design. The ability to design proteins that self assemble into precisely specified, highly ordered icosahedral structures would open the door to a new generation of protein 'containers' that could exhibit properties custom-made for various applications. In this manuscript, we describe the computational design of an icosahedral nano-cage that self-assembles from trimeric building blocks. Electron microscopy images of the designed protein expressed in E. coli reveals a homogenous population of icosahedral particles nearly identical to the design model. The particles are stable in 6.7 M guanidine hydrochloride at up to 80 °C, and undergo extremely abrupt, but reversible, disassembly between 2 M and 2.25 M guanidinium thiocyanate. The icosahedron is robust to genetic fusions: one or two copies of superfolder GFP can be fused to each of the 60 subunits to create highly fluorescent standard candles for light microscopy, and a designed protein pentamer can be placed in the center of each of the twenty pentameric faces to potentially gate macromolecule access to the nanocage interior. Such robust designed nanocages should have considerable utility for targeted drug delivery6, vaccine design7, and synthetic biology8. PMID:27309817
Energy Technology Data Exchange (ETDEWEB)
Zylberman, V.; Craig, P.O.; Klinke, S.; Cauerhff, A.; Goldbaum, F.A. [Instituto Leloir, Buenos Aires (Argentina); Braden, B.C. [Bowie State Univ., Maryland (United States)
2004-07-01
The penultimate step in the pathway of riboflavin biosynthesis is catalyzed by the enzyme lumazine synthase (LS). One of the most distinctive characteristics of this enzyme is the structural quaternary divergence found in different species. The protein exists as pentameric and icosahedral forms, built from practically the same structural monomeric unit. The pentameric structure is formed by five 18 kDa monomers, each extensively contacting neighboring monomers. The icosahedral structure consists of 60 LS monomers arranged as twelve pentamers giving rise to a capsid exhibiting icosahedral 532 symmetry. In all lumazine synthases studied, the topologically equivalent active sites are located at the interfaces between adjacent subunits in the pentameric modules. The Brucella spp. lumazine synthase (BLS) sequence clearly diverges from pentameric and icosahedral enzymes. This unusual divergence prompted to further investigate on its quaternary arrangement. In the present work, we demonstrate by means of solution Light Scattering and X-ray structural analyses that BLS assembles as a very stable dimer of pentamers representing a third category of quaternary assembly for lumazine synthases. We also describe by spectroscopic studies the thermodynamic stability of this oligomeric protein, and postulate a mechanism for dissociation/unfolding of this macromolecular assembly. The higher molecular order of BLS increases its stability 20 deg C compared to pentameric lumazine synthases. The decameric arrangement described in this work highlights the importance of quaternary interactions in the stabilization of proteins. (author)
2007-11-02
muscle and fat cells. Self-assembled virus nanoblocks. Self-organization of cowpea mosaic virus particles on surfaces leads to extended orthogonal...pattern. Center for Bio/Molecular Science and Engineering 25 µmModel of cowpea mosaic virus showing icosahedral symmetry. 83 Basic Responsibilities The
Structural transitions in clusters
Ghazali, A.; Lévy, J.-C. S.
1997-02-01
Monatomic clusters are studied by Monte Carlo relaxation using generalized Lennard-Jones potentials. A transition from an icosahedral symmetry to a crystalline symmetry with stacking faults is always observed. Bcc-based soft atom clusters are found to have a lower energy than the corresponding hcp and fcc ones below the melting point.
Energy Technology Data Exchange (ETDEWEB)
Hall, B.D. (Inst. de Micro- et Optoelectronique, EPFL, Lausanne (Switzerland)); Reinhard, D. (Inst. de Physique Experimentale, EPFL, Lausanne (Switzerland)); Ugarte, D. (Inst. de Physique Experimentale, EPFL, Lausanne (Switzerland))
1993-05-01
Calculations of the dynamical Debye-Scherrer electron diffraction pattern for ultrafine gold and silver particles have been performed using the multislice method. Two cluster sizes, 31 and 55 A in diameter (923 and 5083 atoms, respectively), of both f.c.c. and icosahedral structures were used, at incident voltages of 40 kV and 100 kV. (orig.)
New insights into the enigma of boron carbide inverse molecular behavior
Energy Technology Data Exchange (ETDEWEB)
Dera, Przemyslaw, E-mail: pdera@hawaii.edu [Hawaii Institute of Geophysics and Planetology, School of Ocean and Earth Science and Technology, University of Hawaii at Manoa, 1680 East West Road, POST Building, Honolulu, HI 96822 (United States); Manghnani, Murli H.; Hushur, Anwar; Hu, Yi [Hawaii Institute of Geophysics and Planetology, School of Ocean and Earth Science and Technology, University of Hawaii at Manoa, 1680 East West Road, POST Building, Honolulu, HI 96822 (United States); Tkachev, Sergey [Center for Advanced Radiation Sources, The University of Chicago, Argonne National Laboratory, 9700 S. Cass Avenue, Building 434, Argonne, IL 60439 (United States)
2014-07-01
Equation of state and compression mechanism of nearly stoichiometric boron carbide B{sub 4}C were investigated using diamond anvil cell single crystal synchrotron X-ray diffraction technique up to a maximum quasi-hydrostatic pressure of 74.0(1) GPa in neon pressure transmitting medium at ambient temperature. No signatures of structural phase transitions were observed on compression. Crystal structure refinements indicate that the icosahedral units are less compressible (13% volume reduction at 60 GPa) than the unit cell volume (18% volume reduction at 60 GPa), contrary to expectations based on the inverse molecular behavior hypothesis, but consistent with spectroscopic evidence and first principles calculations. The high-pressure crystallographic refinements reveal that the nature of the chemical bonds (two, versus three centered character) has marginal effect on the bond compressibility and the compression of the crystal is mainly governed by the force transfer between the rigid icosahedral structural units. - Graphical abstract: Single crystal measurements of equation of state and compression mechanism of B{sub 4}C show that the icosahedral units are less compressibe than the unit cell volume, despite the threei-ceneterd nature of some icosahedral bonds. - Highlights: • Equation of state and compression mechanism of B{sub 4}C were measured to 75 GPa. • No signatures of structural phase transitions were observed on compression. • Icosahedral units are less compressibe than the unit cell volume. • The nature of the chemical bonds has mariginal effect on the bond compressibility. • The compression is governed by force transfer between the rigid icosahedra.
Aznavourian, Ronald; Puvirajesinghe, Tania M; Brûlé, Stéphane; Enoch, Stefan; Guenneau, Sébastien
2017-07-25
We begin with a brief historical survey of discoveries of quasi-crystals and graphene, and then introduce the concept of transformation crystallography, which consists of the application of geometric transforms to periodic structures. We consider motifs with three-fold, four-fold and six-fold symmetries according to the crystallographic restriction theorem. Furthermore, we define motifs with five-fold symmetry such as quasi-crystals generated by a cut-and-projection method from periodic structures in higher-dimensional space. We analyze elastic wave propagation in the transformed crystals and (Penrose-type) quasi-crystals with the finite difference time domain freeware SimSonic. We consider geometric transforms underpinning the design of seismic cloaks with square, circular, elliptical and peanut shapes in the context of honeycomb crystals that can be viewed as scaled-up versions of graphene. Interestingly, the use of morphing techniques leads to the design of cloaks with interpolated geometries reminiscent of Victor Vasarely's artwork. Employing the case of transformed graphene-like (honeycomb) structures allows one to draw useful analogies between large-scale seismic metamaterials such as soils structured with columns of concrete or grout with soil and nanoscale biochemical metamaterials. We further identify similarities in designs of cloaks for elastodynamic and hydrodynamic waves and cloaks for diffusion (heat or mass) processes, as these are underpinned by geometric transforms. Experimental data extracted from field test analysis of soil structured with boreholes demonstrates the application of crystallography to large scale phononic crystals, coined as seismic metamaterials, as they might exhibit low frequency stop bands. This brings us to the outlook of mechanical metamaterials, with control of phonon emission in graphene through extreme anisotropy, attenuation of vibrations of suspension bridges via low frequency stop bands and the concept of transformed
Reformulation of the Fourier-Bessel steady state mode solver
Gauthier, Robert C.
2016-09-01
The Fourier-Bessel resonator state mode solver is reformulated using Maxwell's field coupled curl equations. The matrix generating expressions are greatly simplified as well as a reduction in the number of pre-computed tables making the technique simpler to implement on a desktop computer. The reformulation maintains the theoretical equivalence of the permittivity and permeability and as such structures containing both electric and magnetic properties can be examined. Computation examples are presented for a surface nanoscale axial photonic resonator and hybrid { ε , μ } quasi-crystal resonator.
1995-1996 progress report; Rapport d`activite 1995-1996
Energy Technology Data Exchange (ETDEWEB)
NONE
1997-09-01
This progress report is mainly devoted to the scientific activity of the LLB or carried out in collaboration with external laboratories. The activity of the LLB is split in several chapters dealing with: magnetism, superconductivity, structures (including lattice dynamics), phase transitions, C{sub 60}, quasi-crystal systems, disordered systems (amorphous, liquids, crystal solid solutions), biology, soft matter (polymers and colloids), physical metallurgy and materials science. Neutron scattering is the main tool used in all these topics but other techniques are also used such as: polarized neutron reflectivity, cold neutrons diffraction, NMR, synchrotron radiation etc. (J.S.)
Directory of Open Access Journals (Sweden)
Paulo Cesar Pereira das Neves
2010-01-01
Full Text Available Axis of quinary symmetry occur in molecular symmetry, as in the case of fullerenes, and in crystalline symmetry, in the quasicrystals. Minerals with pentagonal faces do not have this element of symmetry, as the pyrite (FeS2 which shows a ridge that is different from the other ones, in any face of the crystal. The purpose of this paper is to demonstrate conceptual differences between pyritohedron and regular pentagonal dodecahedron symmetries, discussing students' difficulties to identify them. Also is proposed a didactic experiment with spatial models of the above-mentioned forms and the demonstration of its symmetries in clinographic projections.
Models of agglomeration and glass transition
Kerner, Richard
2007-01-01
This book is for any physicist interested in new vistas in the domain of non-crystalline condensed matter, aperiodic and quasi-crystalline networks and especially glass physics and chemistry. Students with an elementary background in thermodynamics and statistical physics will find the book accessible. The physics of glasses is extensively covered, focusing on their thermal and mechanical properties, as well as various models leading to the formation of the glassy states of matter from overcooled liquids. The models of agglomeration and growth are also applied to describe the formation of quasicrystals, fullerenes and, in biology, to describe virus assembly pathways.
Symmetry and Condensed Matter Physics
El-Batanouny, M.; Wooten, F.
2008-03-01
Preface; 1. Symmetry and physics; 2. Symmetry and group theory; 3. Group representations: concepts; 4. Group representations: formalism and methodology; 5. Dixon's method for computing group characters; 6. Group action and symmetry projection operators; 7. Construction of the irreducible representations; 8. Product groups and product representations; 9. Induced representations; 10. Crystallographic symmetry and space-groups; 11. Space groups: Irreps; 12. Time-reversal symmetry: color groups and the Onsager relations; 13. Tensors and tensor fields; 14. Electronic properties of solids; 15. Dynamical properties of molecules, solids and surfaces; 16. Experimental measurements and selection rules; 17. Landau's theory of phase transitions; 18. Incommensurate systems and quasi-crystals; References; Bibliography; Index.
Phonon Transmission and Thermal Conductance in Fibonacci Wire at Low Temperature
Institute of Scientific and Technical Information of China (English)
ZHANG Yong-Mei; XU Chen-Hua; XIONG Shi-Jie
2007-01-01
We investigate the phonon transmission and thermal conductance in a general Fibonacci quasicrystal by the model of lattice dynamics and the technique of transfer matrix.It is found that quasiperiodic distribution of masses may greatly destroy the phonon transport at both low and high frequencies and thus may affect the thermal conductance.The thermal conductance increases with temperature at low temperatures and displays saturation with further increase of the temperature.Such saturation behaviour is preserved even when the mass ratio of atoms in the Fibonacci chain is changed.
Can Kinematic Diffraction Distinguish Order from Disorder?
Baake, Michael
2008-01-01
Diffraction methods are at the heart of structure determination of solids. While Bragg-like scattering (pure point diffraction) is a characteristic feature of crystals and quasicrystals, it is not straightforward to interpret continuous diffraction intensities, which are generally linked to the presence of disorder. However, based on simple model systems, we demonstrate that it may be impossible to draw conclusions on the degree of order in the system from its diffraction image. In particular, we construct a family of one-dimensional binary systems which cover the entire entropy range but still share the same purely diffuse diffraction spectrum.
Measures with locally finite support and spectrum.
Meyer, Yves F
2016-03-22
The goal of this paper is the construction of measures μ on R(n)enjoying three conflicting but fortunately compatible properties: (i) μ is a sum of weighted Dirac masses on a locally finite set, (ii) the Fourier transform μ f μ is also a sum of weighted Dirac masses on a locally finite set, and (iii) μ is not a generalized Dirac comb. We give surprisingly simple examples of such measures. These unexpected patterns strongly differ from quasicrystals, they provide us with unusual Poisson's formulas, and they might give us an unconventional insight into aperiodic order.
Direct measurement of Chern numbers in the diffraction pattern of a Fibonacci chain
Dareau, A; Aguilera, M Bosch; Bouganne, R; Akkermans, E; Gerbier, F; Beugnon, J
2016-01-01
Topological properties are now understood to be a key feature of many different physical systems, from topological insulators to quasicrystals. Such properties are often encoded into integer-valued topological invariants, such as winding or Chern numbers, usually related to transport or spectral measurements. We report on an experiment where the Chern numbers of quasicrystalline structures are directly determined by an interferometric approach. We show that all the possible Chern numbers for finite-length Fibonacci chains can be observed directly in their diffraction pattern. Finally, we also demonstrate quantitatively the stability of these topological invariants with respect to structural disorder.
Monitoring Physiological Changes in Haloarchaeal Cell during Virus Release
Directory of Open Access Journals (Sweden)
Julija Svirskaitė
2016-02-01
Full Text Available The slow rate of adsorption and non-synchronous release of some archaeal viruses have hindered more thorough analyses of the mechanisms of archaeal virus release. To address this deficit, we utilized four viruses that infect Haloarcula hispanica that represent the four virion morphotypes currently known for halophilic euryarchaeal viruses: (1 icosahedral internal membrane-containing SH1; (2 icosahedral tailed HHTV-1; (3 spindle-shaped His1; and (4 pleomorphic His2. To discern the events occurring as the progeny viruses exit, we monitored culture turbidity, as well as viable cell and progeny virus counts of infected and uninfected cultures. In addition to these traditional metrics, we measured three parameters associated with membrane integrity: the binding of the lipophilic anion phenyldicarbaundecaborane, oxygen consumption, and both intra- and extra-cellular ATP levels.
Monitoring Physiological Changes in Haloarchaeal Cell during Virus Release
Svirskaitė, Julija; Oksanen, Hanna M.; Daugelavičius, Rimantas; Bamford, Dennis H.
2016-01-01
The slow rate of adsorption and non-synchronous release of some archaeal viruses have hindered more thorough analyses of the mechanisms of archaeal virus release. To address this deficit, we utilized four viruses that infect Haloarcula hispanica that represent the four virion morphotypes currently known for halophilic euryarchaeal viruses: (1) icosahedral internal membrane-containing SH1; (2) icosahedral tailed HHTV-1; (3) spindle-shaped His1; and (4) pleomorphic His2. To discern the events occurring as the progeny viruses exit, we monitored culture turbidity, as well as viable cell and progeny virus counts of infected and uninfected cultures. In addition to these traditional metrics, we measured three parameters associated with membrane integrity: the binding of the lipophilic anion phenyldicarbaundecaborane, oxygen consumption, and both intra- and extra-cellular ATP levels. PMID:26927156
Mo, Yun-Fei; Liu, Rang-Su; Tian, Ze-An; Liang, Yong-Chao; Zhang, Hai-Tao; Hou, Zhao-Yang; Liu, Hai-Rong; Zhang, Ai-long; Zhou, Li-Li; Peng, Ping; Xie, Zhong
2015-05-01
A MD simulation of liquid Cu46Zr54 alloys has been performed for understanding the effects of initial melt temperatures on the microstructural evolution and mechanical properties during quenching process. By using several microstructural analyzing methods, it is found that the icosahedral and defective icosahedral clusters play a key role in the microstructure transition. All the final solidification structures obtained at different initial melt temperatures are of amorphous structures, and their structural and mechanical properties are non-linearly related to the initial melt temperatures, and fluctuated in a certain range. Especially, there exists a best initial melt temperature, from which the glass configuration possesses the highest packing density, the optimal elastic constants, and the smaller extent of structural softening under deforming.
The Magic Au60 Nanocluster: A New Cluster-Assembled Material with Five Au13 Building Blocks.
Song, Yongbo; Fu, Fangyu; Zhang, Jun; Chai, Jinsong; Kang, Xi; Li, Peng; Li, Shengli; Zhou, Hongping; Zhu, Manzhou
2015-07-13
Herein, we report the synthesis and atomic structure of the cluster-assembled [Au60Se2(Ph3P)10(SeR)15](+) material. Five icosahedral Au13 building blocks from a closed gold ring with Au-Se-Au linkages. Interestingly, two Se atoms (without the phenyl tail) locate in the center of the cluster, stabilized by the Se-(Au)5 interactions. The ring-like nanocluster is unprecedented in previous experimental and theoretical studies of gold nanocluster structures. In addition, our optical and electrochemical studies show that the electronic properties of the icosahedral Au13 units still remain unchanged in the penta-twinned Au60 nanocluster, and this new material might be a promising in optical limiting material. This work offers a basis for deep understanding on controlling the cluster-assembled materials for tailoring their functionalities. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Stroupe, M Elizabeth; Brewer, Tess E; Sousa, Duncan R; Jones, Kathryn M
2014-02-01
ΦM12 is the first example of a T=19l geometry capsid, encapsulating the recently sequenced genome. Here, we present structures determined by cryo-EM of full and empty capsids. The structure reveals the pattern for assembly of 1140 HK97-like capsid proteins, pointing to interactions at the pseudo 3-fold symmetry axes that hold together the asymmetric unit. The particular smooth surface of the capsid, along with a lack of accessory coat proteins encoded by the genome, suggest that this interface is the primary mechanism for capsid assembly. Two-dimensional averages of the tail, including the neck and baseplate, reveal that ΦM12 has a relatively narrow neck that attaches the tail to the capsid, as well as a three-layer baseplate. When free from DNA, the icosahedral edges expand by about 5nm, while the vertices stay at the same position, forming a similarly smooth, but bowed, T=19l icosahedral capsid.
Familial relationships in hyperthermo- and acidophilic archaeal viruses
DEFF Research Database (Denmark)
Happonen, Lotta Johanna; Redder, Peter; Peng, Xu;
2010-01-01
Archaea often live in extreme, harsh environments such as acidic hot springs and hypersaline waters. To date, only two icosahedrally symmetric, membrane-containing archaeal viruses, SH1 and Sulfolobus turreted icosahedral virus (STIV), have been described in detail. We report the sequence and three......-dimensional structure of a third such virus isolated from a hyperthermoacidophilic crenarchaeon, Sulfolobus strain G4ST-2. Characterization of this new isolate revealed it to be similar to STIV on the levels of genome and structural organization. The genome organization indicates that these two viruses have diverged...... from a common ancestor. Interestingly, the prominent surface turrets of the two viruses are strikingly different. By sequencing and mass spectrometry, we mapped several large insertions and deletions in the known structural proteins that could account for these differences and showed that both viruses...
A Flexible Atmospheric Modeling Framework for the CESM
Energy Technology Data Exchange (ETDEWEB)
Randall, David [Colorado State University; Heikes, Ross [Colorado State University; Konor, Celal [Colorado State University
2014-11-12
We have created two global dynamical cores based on the unified system of equations and Z-grid staggering on an icosahedral grid, which are collectively called UZIM (Unified Z-grid Icosahedral Model). The z-coordinate version (UZIM-height) can be run in hydrostatic and nonhydrostatic modes. The sigma-coordinate version (UZIM-sigma) runs in only hydrostatic mode. The super-parameterization has been included as a physics option in both models. The UZIM versions with the super-parameterization are called SUZI. With SUZI-height, we have completed aquaplanet runs. With SUZI-sigma, we are making aquaplanet runs and realistic climate simulations. SUZI-sigma includes realistic topography and a SiB3 model to parameterize the land-surface processes.
Energy Technology Data Exchange (ETDEWEB)
Li, Y.D., E-mail: ydli@ustc.edu [School of Physics and Material Science, Anhui University, Hefei 230039 (China); Lu, Q.L. [School of Physics and Material Science, Anhui University, Hefei 230039 (China); Wang, C.C., E-mail: ccwang@ahu.edu.cn [School of Physics and Material Science, Anhui University, Hefei 230039 (China); Huang, S.G. [School of Physics and Material Science, Anhui University, Hefei 230039 (China); Liu, C.S. [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031 (China)
2013-01-01
Based on the second-moment approximation of tight-binding scheme, constant-pressure molecular dynamics simulations are performed for liquid Cu during the glass transition under different pressures. By means of pair analysis technique and bond orientational order analysis we find that the dominant bond pairs are those related to fcc and hcp crystalline order not those representing icosahedral short-range order (ISRO) when the systems enter into glass transition region. Although these two kinds of bond pairs compete with each other, the system tends towards a mixture of crystalline bond pairs during glass formation. The effect on various bond pairs brought about by higher pressure is much less for liquids than for glasses. The experimental observation of a shoulder on the second peak of the structure factor for supercooled liquids might not merely attribute to ISRO, since supercooled liquid Cu exhibits such a shoulder, but does not display an enhanced icosahedral symmetry.
Three-dimensional structure of the inner core of rice dwarf virus
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
Rice dwarf virus (RDV) is a double-shelled icosahedral virus.Using electron cryomicroscopy and computer reconstruction techniques, we have determined a 3.3 nm resolution three-dimensional (3D) structure of the inner shell capsid without the outer shell and viral RNA. The results show that the inner shell is a thin, densely packed, smooth structure, which provides a scaffold for the full virus. A total of 120 copies of the major inner shell capsid protein P3 forms 60 dimers arranged in a T=1 icosahedral lattice. A close examination on the subunit packing of the T=1 inner core P3 with that of the T=13l outer shell P8 indicated that P8 trimers connect with P3 through completely non-equivalent, yet highly specific, intermolecular interactions.
On the role of Sm in solidification of Al-Sm metallic glasses
Bokas, G B; Perepezko, J H; Szlufarska, I
2016-01-01
During the solidification of Al-Sm metallic glasses the evolution of the supercooled liquid atomic structure has been identified with an increasing population of icosahedral-like clusters with increasing Sm concentration. These clusters exhibit slower kinetics compared to the remaining clusters in the liquid leading to enhanced amorphous phase stability and glass forming ability (GFA). Maximum icosahedral-ordering and atomic packing density have been found for the Al90Sm10 and Al85Sm15 alloys, respectively, whereas minimum cohesive energy has been found for the Al93Sm7 which is consistent with the range of compositions (from Al92Sm8 to Al84Sm16) found experimentally with high GFA.
Architecture of Platonic and Archimedean polyhedral links
Institute of Scientific and Technical Information of China (English)
无
2008-01-01
A new methodology for understanding the construction of polyhedral links has been developed on the basis of the Platonic and Archimedean solids by using our method of the 'three-cross-curve and doubletwist-line covering'. There are five classes of polyhedral links that can be explored: the tetrahedral and truncated tetrahedral links; the hexahedral and truncated hexahedral links; the dodecahedral and truncated dodecahedral links; the truncated octahedral and icosahedral links. Our results show that the tetrahedral and truncated tetrahedral links have T symmetry; the hexahedral and truncated hexahedral links, as well as the truncated octahedral links, O symmetry; the dodecahedral and truncated dodecahedral links, as well as the truncated icosahedral links, I symmetry, respectively. This study provides further insight into the molecular design, as well as theoretical characterization, of the DNA and protein catenanes.
Architecture of Platonic and Archimedean polyhedral links
Institute of Scientific and Technical Information of China (English)
2008-01-01
A new methodology for understanding the construction of polyhedral links has been developed on the basis of the Platonic and Archimedean solids by using our method of the ‘three-cross-curve and dou- ble-twist-line covering’. There are five classes of polyhedral links that can be explored: the tetrahedral and truncated tetrahedral links; the hexahedral and truncated hexahedral links; the dodecahedral and truncated dodecahedral links; the truncated octahedral and icosahedral links. Our results show that the tetrahedral and truncated tetrahedral links have T symmetry; the hexahedral and truncated hexahedral links, as well as the truncated octahedral links, O symmetry; the dodecahedral and truncated dodeca- hedral links, as well as the truncated icosahedral links, I symmetry, respectively. This study provides further insight into the molecular design, as well as theoretical characterization, of the DNA and protein catenanes.
The high-pressure compressibility of B12P2
Gao, Yang; Zhou, Mi; Wang, Haiyan; Ji, Cheng; Whiteley, C. E.; Edgar, J. H.; Liu, Haozhe; Ma, Yanzhang
2017-03-01
In situ high pressure synchrotron X-ray diffraction measurements were performed on icosahedral boron phosphide (B12P2) to 43.2 GPa. No structural phase transition occurs over this pressure range. The bulk modulus of B12P2 is KOT = 207 ± 7 GPa with pressure derivative of K'OT = 6.6 ± 0.8 . The structure is most compressible along the chain formed by phosphorus and boron atoms in the crystal structure. It is believed that the compressibility of boron-rich compounds at close to ambient pressure is determined by the boron icosahedral structure, while the inclusive atoms (both boron and non-boron) between the icosahedra determine the high-pressure compressibility and structure stability.
Refinement of herpesvirus B-capsid structure on parallel supercomputers.
Zhou, Z H; Chiu, W; Haskell, K; Spears, H; Jakana, J; Rixon, F J; Scott, L R
1998-01-01
Electron cryomicroscopy and icosahedral reconstruction are used to obtain the three-dimensional structure of the 1250-A-diameter herpesvirus B-capsid. The centers and orientations of particles in focal pairs of 400-kV, spot-scan micrographs are determined and iteratively refined by common-lines-based local and global refinement procedures. We describe the rationale behind choosing shared-memory multiprocessor computers for executing the global refinement, which is the most computationally intensive step in the reconstruction procedure. This refinement has been implemented on three different shared-memory supercomputers. The speedup and efficiency are evaluated by using test data sets with different numbers of particles and processors. Using this parallel refinement program, we refine the herpesvirus B-capsid from 355-particle images to 13-A resolution. The map shows new structural features and interactions of the protein subunits in the three distinct morphological units: penton, hexon, and triplex of this T = 16 icosahedral particle.
Surface reconstruction precursor to melting in Au309 clusters
Fuyi Chen; Li, Z. Y.; Roy L. Johnston
2011-01-01
The melting of gold cluster is one of essential properties of nanoparticles and revisited to clarify the role played by the surface facets in the melting transition by molecular dynamics simulations. The occurrence of elaborate surface reconstruction is observed using many-body Gupta potential as energetic model for 309-atom (2.6 nm) decahedral, cuboctahedral and icosahedral gold clusters. Our results reveal for the first time a surface reconstruction as precursor to the melting transitions. ...
Lattice Radial Quantization: 3D Ising
Brower, Richard; Neuberger, Herbert
2012-01-01
Lattice radial quantization is introduced as a nonperturbative method intended to numerically solve Euclidean conformal field theories that can be realized as fixed points of known Lagrangians. As an example, we employ a lattice shaped as a cylinder with a 2D Icosahedral cross-section to discretize dilatations in the 3D Ising model. Using this method, we obtain the preliminary estimate eta=0.034(10).
Engineered Mutations Change the Structure and Stability of a Virus-Like Particle
Fiedler, Jason D.; Higginson, Cody; Hovlid, Marisa L.; Kislukhin, Alexander A.; Castillejos, Alexandra; Manzenrieder, Florian; Campbell, Melody G; Voss, Neil R.; Potter, Clinton S.; Carragher, Bridget; Finn, M.G.
2012-01-01
The single coat protein (CP) of bacteriophage Qβ self assembles into T=3 icosahedral virus-like particles (VLPs), of interest for a wide range of applications. These VLPs are very stable, but identification of the specific molecular determinants of this stability is To investigate these determinants along with manipulations that confer more capabilities to our VLP material, we manipulated the CP primary structure to test the importance of various stabilizing interactions. Optimization of a pr...
Institute of Scientific and Technical Information of China (English)
Yuriy; P; Rud; Maria; I; Maistrenko; Leonid; P; Buchatskiy
2015-01-01
<正>Dear Editor,Aquatic birnaviruses are a group within the family Birnaviridae that comprise isolates from fish and shellfish from both fresh-and seawater(Woo and Bruno,1999).Members of the family Birnaviridae are icosahedral viruses approximately 60 nm in diameter composed of five polypeptides and two segments of double-stranded RNA(Dixon et al.,2008).In this report,an aquatic birnavirus was isolated from rainbow trout fry,Onhorhynchus myki-
Directory of Open Access Journals (Sweden)
Galashev А.Е.
2011-05-01
Full Text Available Basing on the MD-simulated data the comparison of physicochemical properties of TM-nanoclusters (Pd,Ni,Fe, and Si-nanoparticles has been carried on in the purpose to understand the specificity of structure changes in depending on nature of interatomic bonds and initial structures (fcc, bcc, icosahedral – Ih. MDsimulation of thermic evolution including melting of TM- and Si- clusters was carried on up to 2000K.
Packaging Double-Helical DNA into Viral Capsids: Structures, Forces, and Energetics
Petrov, Anton S.; Harvey, Stephen C.
2008-01-01
Small, icosahedral double-stranded DNA bacteriophage pack their genomes tightly into preformed protein capsids using an ATP-driven motor. Coarse-grain molecular-mechanics models provide a detailed picture of DNA packaging in bacteriophage, revealing how conformation depends on capsid size and shape, and the presence or absence of a protein core. The forces that oppose packaging have large contributions from both electrostatic repulsions and the entropic penalty of confining the DNA into the c...
Polymorphism of DNA conformation inside the bacteriophage capsid
Leforestier, Amélie
2013-01-01
Double-stranded DNA bacteriophage genomes are packaged into their icosahedral capsids at the highest densities known so far (about 50 % w:v). How the molecule is folded at such density and how its conformation changes upon ejection or packaging are fascinating questions still largely open. We review cryo-TEM analyses of DNA conformation inside partially filled capsids as a function of the physico-chemical environment (ions, osmotic pressure, temperature). We show that there exists a wide vari...
Xiong, Yalin; Shan, Hao; Zhou, Zhengnan; Yan, Yucong; Chen, Wenlong; Yang, Yaxiong; Liu, Yongfeng; Tian, He; Wu, Jianbo; Zhang, Hui; Yang, Deren
2017-02-01
Icosahedral, octahedral, and cubic Pd@Pt core-shell nanocrystals with two atomic Pt layers are epitaxially generated under thermodynamic control. Such icosahedra exhibit remarkably enhanced catalytic properties for oxygen reduction reaction compared to the octahedra and cubes as well as commercial Pt/C, which can be attributed to ligand and geometry effects, especially twin-induced strain effect that is revealed by geometrical phase analysis. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Melting of Xenon to 80 GPa, p-d hybridization, and an ISRO liquid
Energy Technology Data Exchange (ETDEWEB)
Ross, M; Boehler, R; Soderlind, P
2005-07-26
Measurements made in a laser heated diamond-anvil cell are reported that extend the melting curve of Xe to 80 GPa and 3350 K. The steep lowering of the melting slope (dT/dP) that occurs near 17 GPa and 2750 K results from the hybridization of the p-like valence and d-like conduction states with the formation of clusters in the liquid having Icosahedral Short-Range Order (ISRO).
Institute of Scientific and Technical Information of China (English)
Xia Yong; Liu Jian-Sheng; Ni Guo-Quan; Xu Zhi-Zhan
2004-01-01
Using classic particle dynamics simulations, the interaction process between an intense femtosecond laser pulse and icosahedral hydrogen atomic clusters H13, H55 and H147 has been studied. It is revealed that with increasing number of atoms in the cluster, the kinetic energy of ions generated in the Coulomb explosion of the ionized hydrogen clusters increases. The expansion process of the clusters after laser irradiation has also been examined, showing that the expansion scale decreases with increasing cluster size.
Latest Insights on Adenovirus Structure and Assembly
Carmen San Martín
2012-01-01
Adenovirus (AdV) capsid organization is considerably complex, not only because of its large size (~950 Å) and triangulation number (pseudo T = 25), but also because it contains four types of minor proteins in specialized locations modulating the quasi-equivalent icosahedral interactions. Up until 2009, only its major components (hexon, penton, and fiber) had separately been described in atomic detail. Their relationships within the virion, and the location of minor coat p...
Draft Crystal Structure of the Vault Shell at 9-Å Resolution
Anderson, Daniel H; Kickhoefer, Valerie A.; Stuart A Sievers; Rome, Leonard H.; David Eisenberg
2007-01-01
Vaults are the largest known cytoplasmic ribonucleoprotein structures and may function in innate immunity. The vault shell self-assembles from 96 copies of major vault protein and encapsulates two other proteins and a small RNA. We crystallized rat liver vaults and several recombinant vaults, all among the largest non-icosahedral particles to have been crystallized. The best crystals thus far were formed from empty vaults built from a cysteine-tag construct of major vault protein (termed cpMV...
Characterization of a Boron Carbide Heterojunction Neutron Detector
2011-03-24
1969. [82] J. W. McClory, The Effect of Radiation on the Electrical Poperties of Aluminum Gallium Nitride / Gallium Nitrude Heterostructures, 2008...the possible limitations that can guide future development and provide a rough benchmark of what can be expected in terms of radiation hardness ...icosahedral boron-rich solids have also indicated a high level of radiation hardness [26]. As shown in Figure 26, even in experiments where
Necrotizing hepatitis in a domestic pigeon (Columba livia).
Himmel, L; O'Connor, M; Premanandan, C
2014-11-01
An adult male domestic pigeon (Columba livia) was presented for necropsy following natural death after a period of chronic weight loss and severe intestinal ascariasis. Histopathologic examination of the liver found moderate to marked, multifocal necrotizing hepatitis with large, basophilic intranuclear inclusion bodies. Transmission electron microscopy of affected hepatocytes demonstrated numerous intra- and perinuclear icosahedral virions arranged in a lattice structure, consistent with adenoviral infection.
1993-01-01
The structure of a neutralizing immunoglobulin (monoclonal antibody mAb17-IA), bound to human rhinovirus 14 (HRV14), has been determined by cryo-electron microscopy and image reconstruction. The antibody bound bivalently across icosahedral twofold axes of the virus, and there were no detectable conformational changes in the capsid. Thus, bivalently bound IgGs do not appear to cause gross deformations in the capsid. Differences between the electron density of the constant domains of the bound ...
Concern over Zika virus outbreak: another alarming global threat
Hafiz MY; Mahmood SU; Shoaib M.; Yusuf FH
2016-01-01
Muhammad Yusuf Hafiz,1 Syed Uzair Mahmood,2 Maria Shoaib,1 Farah Hafiz Yusuf1 1Dow Medical College, Dow University of Health Sciences, 2Sindh Medical College, Jinnah Sindh Medical University, Karachi, Pakistan Abstract: Zika virus, as highlighted by the World Health Organization in February 2016, has emerged as a public health emergency of international concern. Zika virus is enveloped and icosahedral, and has a nonsegmented, single-stranded, positive-sense RNA genome. It belongs to Flaviviri...
Generalized quasiperiodic Rauzy tilings
Vidal, Julien; Mosseri, Rémy
2001-05-01
We present a geometrical description of new canonical d-dimensional codimension one quasiperiodic tilings based on generalized Fibonacci sequences. These tilings are made up of rhombi in 2d and rhombohedra in 3d as the usual Penrose and icosahedral tilings. Thanks to a natural indexing of the sites according to their local environment, we easily write down, for any approximant, the sites coordinates, the connectivity matrix and we compute the structure factor.
Three-dimensional structure of the wild-type RHDV
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
The three-dimensional (3D) structure of the wild-type rabbit hemorrhagic disease virus (RHDV) has been determined to a resolution of 3.2 nm by electron cryomicroscopy and computer image reconstruction techniques. The 3D density map exhibits characteristic structural features of a calicivirus: a T=3 icosahedral capsid with 90 arch-like capsomeres at the icosahedral and local 2-fold axes and 32 large surface hollows at the icosahedral 5- and 3-fold axes. This result confirms that the RHDV isolated in China is a member of the Caliciviridae family. A rather continuous capsid shell was found without channels. However, our RHDV structure also reveals some distinct structural charac-teristics not observed in other caliciviruses, including inter-connected capsomeres and the lack of protuberance on the base of each of the surface hollows. Two types of particles were identified with similar outer capsid structure but dif-ferent density distributions inside the capsid shells, which could not be distinguished by conventional negative staining electron microscopy. As the genomic and subgenomic RNAs are both packaged into particles for RHDV, we suggest that the two types of particles identified correspond to those con-taining either the genomic or subgenomic RNAs, respec-tively.
Heterogeneous Crystallization on Pairs of Pre-Structured Seeds.
Jungblut, Swetlana; Dellago, Christoph
2016-09-01
Studying the effects of small pre-structured seeds on the crystallization transition in an undercooled monodisperse Lennard-Jones fluid with transition interface path sampling combined with molecular dynamics simulations, we analyze the impact of the simultaneous presence of two seeds with various structures. In the presence of seeds with face- and body-centered cubic structures, we find that decreasing the seed-to-seed distance enhances the probability of the crystalline clusters formed on one of the seeds to grow beyond the critical size, thus, increasing the crystal nucleation rates. In contrast, when seeds have an icosahedral structure, the crystalline clusters form mostly in the bulk. The crystal nucleation rate, however, is also determined by the distance between the seeds with regular structure in which the lattice spacing is equal to the bulk lattice constant, pointing to a heterogeneous crystal nucleation that occurs away from the icosahedrally structured seeds. For slightly squeezed seeds, the effects of the presence of seeds with face- and body-centered cubic structures are reduced in comparison to the regular seeds, and we do not see any effect of the presence of the second seed for seeds with squeezed icosahedral structure.
Structural rigidity in the capsid assembly of cowpea chlorotic mottle virus
Hespenheide, B. M.; Jacobs, D. J.; Thorpe, M. F.
2004-11-01
The cowpea chlorotic mottle virus (CCMV) has a protein cage, or capsid, which encloses its genetic material. The structure of the capsid consists of 180 copies of a single protein that self-assemble inside a cell to form a complete capsid with icosahedral symmetry. The icosahedral surface can be naturally divided into pentagonal and hexagonal faces, and the formation of either of these faces has been proposed to be the first step in the capsid assembly process. We have used the software FIRST to analyse the rigidity of pentameric and hexameric substructures of the complete capsid to explore the viability of certain capsid assembly pathways. FIRST uses the 3D pebble game to determine structural rigidity, and a brief description of this algorithm, as applied to body-bar networks, is given here. We find that the pentameric substructure, which corresponds to a pentagonal face on the icosahedral surface, provides the best structural properties for nucleating the capsid assembly process, consistent with experimental observations.
Structural rigidity in the capsid assembly of cowpea chlorotic mottle virus
Energy Technology Data Exchange (ETDEWEB)
Hespenheide, B M [Department of Physics and Astronomy, Arizona State University, PO Box 871504, Tempe, AZ 85287-1504 (United States); Jacobs, D J [Department of Physics and Astronomy, California State University, 18111 Nordhoff Street, Northridge, CA 91330-8268 (United States); Thorpe, M F [Department of Physics and Astronomy, Arizona State University, PO Box 871504, Tempe, AZ 85287-1504 (United States)
2004-11-10
The cowpea chlorotic mottle virus (CCMV) has a protein cage, or capsid, which encloses its genetic material. The structure of the capsid consists of 180 copies of a single protein that self-assemble inside a cell to form a complete capsid with icosahedral symmetry. The icosahedral surface can be naturally divided into pentagonal and hexagonal faces, and the formation of either of these faces has been proposed to be the first step in the capsid assembly process. We have used the software FIRST to analyse the rigidity of pentameric and hexameric substructures of the complete capsid to explore the viability of certain capsid assembly pathways. FIRST uses the 3D pebble game to determine structural rigidity, and a brief description of this algorithm, as applied to body-bar networks, is given here. We find that the pentameric substructure, which corresponds to a pentagonal face on the icosahedral surface, provides the best structural properties for nucleating the capsid assembly process, consistent with experimental observations.
Simulation studies of atomic resolution X-ray holography
Indian Academy of Sciences (India)
Yogesh Kashyap; P S Sarkar; Amar Sinha; B K Godwal
2004-02-01
X-ray holography is a new method of structure determination based on measurement of interference of a known reference wave with an unknown object wave (containing information on atomic sites scattering the reference wave) so that phase information is preserved. Unlike X-ray diffraction, it does not demand for translational periodicity in the material. It is based on the idea similar to that of optical holography and has been tested on crystals, quasicrystals, thin films and doped semiconductors for their structure determination. In order to analyse potentials and limitations of this technique, we have carried out theoretical simulation studies on simple structures. In this paper we describe the basic algorithm of hologram generation and reconstruction of atomic positions from generated data. We illustrate this technique using Fe (bcc) single crystal as sample case to demonstrate its capabilities and limitations. Simulations were carried out on the Cu (fcc) structure and on complex structure such as the Al–Pd–Mn quasicrystal. Technical issues such as low signal to noise ratio, twin image problem etc have been discussed briefly to emphasize the need for high intensity X-ray source such as synchrotron for experiments and proper reconstruction algorithm. Finally the scope and potential of this technique have been discussed.
Reflection quasilattices and the maximal quasilattice
Boyle, Latham; Steinhardt, Paul J.
2016-08-01
We introduce the concept of a reflection quasilattice, the quasiperiodic generalization of a Bravais lattice with irreducible reflection symmetry. Among their applications, reflection quasilattices are the reciprocal (i.e., Bragg diffraction) lattices for quasicrystals and quasicrystal tilings, such as Penrose tilings, with irreducible reflection symmetry and discrete scale invariance. In a follow-up paper, we will show that reflection quasilattices can be used to generate tilings in real space with properties analogous to those in Penrose tilings, but with different symmetries and in various dimensions. Here we explain that reflection quasilattices only exist in dimensions two, three, and four, and we prove that there is a unique reflection quasilattice in dimension four: the "maximal reflection quasilattice" in terms of dimensionality and symmetry. Unlike crystallographic Bravais lattices, all reflection quasilattices are invariant under rescaling by certain discrete scale factors. We tabulate the complete set of scale factors for all reflection quasilattices in dimension d >2 , and for all those with quadratic irrational scale factors in d =2 .
Energy Technology Data Exchange (ETDEWEB)
Sahlberg, Martin, E-mail: Martin.sahlberg@kemi.uu.se [Department of Chemistry, The Angstroem Laboratory, Uppsala University, Box 538, SE-751 21 Uppsala (Sweden); Angstroem, Jonas, E-mail: jonas.angstrom@kemi.uu.se [Department of Chemistry, The Angstroem Laboratory, Uppsala University, Box 538, SE-751 21 Uppsala (Sweden); Zlotea, Claudia, E-mail: claudia.zlotea@icmpe.cnrs.fr [Chimie Metallurgique des Terres Rares, Institut de Chimie et des Materiaux de Paris Est, UMR 7182, CNRS, 2-8 rue Henri Dunant, 94320 Thiais Cedex (France); Beran, Premysl, E-mail: pberan@ujf.cas.cz [Nuclear Physics Institute, Academy of Sciences of the Czech Republic, 25068 Rez (Czech Republic); Latroche, Michel, E-mail: michel.latroche@glvt-cnrs.fr [Chimie Metallurgique des Terres Rares, Institut de Chimie et des Materiaux de Paris Est, UMR 7182, CNRS, 2-8 rue Henri Dunant, 94320 Thiais Cedex (France); Pay Gomez, Cesar, E-mail: Cesar.paygomez@kemi.uu.se [Department of Chemistry, The Angstroem Laboratory, Uppsala University, Box 538, SE-751 21 Uppsala (Sweden)
2012-12-15
The crystal structures of hydrogenated and unhydrogenated Sc(Al{sub 1-x}Ni{sub x}){sub 2} Laves phases have been studied by combining several diffraction techniques and it is shown that hydrogen is situated interstitially in the A{sub 2}B{sub 2}-sites, which have the maximum number of scandium neighbours. The hydrogen absorption/desorption behaviour has also been investigated. It is shown that a solid solution of hydrogen forms in the mother compound. The hydrogen storage capacity exceeds 1.7 H/f.u. at 374 K, and the activation energy of hydrogen desorption was determined to 4.6 kJ/mol H{sub 2}. It is shown that these compounds share the same local coordination as Frank-Kasper-type approximants and quasicrystals, which opens up the possibility of finding many new hydride phases with these types of crystal structures. - Graphical abstract: The structure of ScNiAlDx, Sc atoms are shown in purple and Ni/Al atoms in blue and the iso-surfaces of deuterium in yellow. Revealed from refinements of neutron powder diffraction data. Highlights: Black-Right-Pointing-Pointer The crystal structure of ScNiAl and ScNiAlDx is reported. Black-Right-Pointing-Pointer We show the hydrogen storage properties of Sc(Al{sub 1-x}Ni{sub x}){sub 2}. Black-Right-Pointing-Pointer We discuss the possibility to store hydrogen in quasicrystals.
Energy Technology Data Exchange (ETDEWEB)
Shek, C.H.; He, G.; Bian, Z.; Chen, G.L.; Lai, J.K.L
2003-09-25
Rapidly solidified Al-V-Fe alloys are promising structural materials because of the high tensile strength of up to 1400 MPa combined with the light weight. In this investigation, the authors prepared Al-V-Fe alloys of various V and Fe contents by melt-spinning and water-cooled copper mould casting. The alloy samples were characterized with X-ray diffraction (XRD), SEM, TEM, nanoindention, and tensile test. It was shown that the V and Fe contents strongly affect the microstructure and hence the mechanical properties. Increasing V and Fe content causes an increase of the volume fraction of the quasicrystalline phase which gives rise to the strengthening of the alloy. The amount of quasicrystals depends also on the cooling rate during solidification. At very high cooling rate, dispersions of quasicrystals and amorphous nanoscale clusters are favored while at low cooling rate, a stable Al{sub 10}V crystalline phase form instead in the {alpha}-Al matrix. A gradual transition between these two extremes is observed at intermediate cooling rates.
Statistical Approach to Diffraction of Periodic and Non-Periodic Crystals—Review
Directory of Open Access Journals (Sweden)
Radoslaw Strzalka
2016-08-01
Full Text Available In this paper, we show the fundamentals of statistical method of structure analysis. Basic concept of a method is the average unit cell, which is a probability distribution of atomic positions with respect to some reference lattices. The distribution carries complete structural information required for structure determination via diffraction experiment regardless of the inner symmetry of diffracting medium. The shape of envelope function that connects all diffraction maxima can be derived as the Fourier transform of a distribution function. Moreover, distributions are sensitive to any disorder introduced to ideal structure—phonons and phasons. The latter are particularly important in case of quasicrystals. The statistical method deals very well with phason flips and may be used to redefine phasonic Debye-Waller correction factor. The statistical approach can be also successfully applied to the peak’s profile interpretation. It will be shown that the average unit cell can be equally well applied to a description of Bragg peaks as well as other components of diffraction pattern, namely continuous and singular continuous components. Calculations performed within statistical method are equivalent to the ones from multidimensional analysis. The atomic surface, also called occupation domain, which is the basic concept behind multidimensional models, acquires physical interpretation if compared to average unit cell. The statistical method applied to diffraction analysis is now a complete theory, which deals equally well with periodic and non-periodic crystals, including quasicrystals. The method easily meets also any structural disorder.
Evolution of the dense packings of spherotetrahedral particles: from ideal tetrahedra to spheres.
Jin, Weiwei; Lu, Peng; Li, Shuixiang
2015-10-22
Particle shape plays a crucial role in determining packing characteristics. Real particles in nature usually have rounded corners. In this work, we systematically investigate the rounded corner effect on the dense packings of spherotetrahedral particles. The evolution of dense packing structure as the particle shape continuously deforms from a regular tetrahedron to a sphere is investigated, starting both from the regular tetrahedron and the sphere packings. The dimer crystal and the quasicrystal approximant are used as initial configurations, as well as the two densest sphere packing structures. We characterize the evolution of spherotetrahedron packings from the ideal tetrahedron (s = 0) to the sphere (s = 1) via a single roundness parameter s. The evolution can be partitioned into seven regions according to the shape variation of the packing unit cell. Interestingly, a peak of the packing density Φ is first observed at s ≈ 0.16 in the Φ-s curves where the tetrahedra have small rounded corners. The maximum density of the deformed quasicrystal approximant family (Φ ≈ 0.8763) is slightly larger than that of the deformed dimer crystal family (Φ ≈ 0.8704), and both of them exceed the densest known packing of ideal tetrahedra (Φ ≈ 0.8563).
Energy Technology Data Exchange (ETDEWEB)
García-Escorial, A., E-mail: age@cenim.csic.es [CENIM-CSIC, Avda. Gregorio del Amo, 8, 28040 Madrid (Spain); Natale, E.; Cremaschi, V.J. [Facultad de Ingeniería, Universidad de Buenos Aires, Paseo Colón 850, Buenos Aires (Argentina); Todd, I. [Dept. of Materials Science and Engineering Materials, University of Sheffield, Mappin St., Sheffield S1 3JD (United Kingdom); Lieblich, M. [CENIM-CSIC, Avda. Gregorio del Amo, 8, 28040 Madrid (Spain)
2015-09-15
Highlight: • Evolution upon heating of quasicrystalline AlFeCrTi alloy in bulk sample. • Warm extrusion of gas atomised powder particles. • Microstructural evolution of QC-AlFeCrTi extruded bars. - Abstract: Bulk Al{sub 93}Fe{sub 3}Cr{sub 2}Ti{sub 2} bars extruded from gas atomised powder particles present a microstructure of an aluminium matrix reinforced with a spherical nanoquasicrystalline phase. In this work the evolution of the microstructure of Al{sub 93}Fe{sub 3}Cr{sub 2}Ti{sub 2} extruded bars upon heating at 400 °C for up to 1000 h is investigated by means of X-ray diffraction, differential scanning calorimetry, scanning electron microscopy and transmission electron microscopy. According to our observations we propose that the quasicrystalline alloy evolves in two steps: a first step consists in the decomposition of the supersaturated solid solution of the matrix and the quasicrystals, and a second step in the transformation of the quasicrystals into the equilibrium phases.
Influence irradiation argon ion SnO2 on optical and electrical characteristics
Asainov, O.; Umnov, S.; Temenkov, V.
2017-01-01
Tin oxide in the form of films has been deposited by reactive magnetron sputtering on glass substrates a room temperature. Process was carried out in such mode when the deposited films were conductive. The deposited films were irradiated with argon ions. Have been studied happening at that the changes optical and electric properties of films. Have been investigated optical properties of films in the range of 300-1100 nanometers by means of photometry. For research structure of films was used the x-ray diffractometry. Diffractometric researches have shown that the films deposited on a substrate have crystal structure from shares of a quasicrystal phase and after influence of argon ions she completely became quasicrystal. It is established that change transmission of a film correlates with change her electric resistance. Average value transmission in the range of 380-1100 nanometers as well as the electric resistance of a film with growth of irradiation time increases to the values exceeding initial. At the same time at irradiation time ∼ 13,2 sec. are observed their slight decrease. To this value of irradiation time there corresponds the minimum value of electric resistance and transmission films. Change of transmission coefficient correlates with change of surface resistance.
Study on Nanostructures Induced by High-Current Pulsed Electron Beam
Directory of Open Access Journals (Sweden)
Bo Gao
2012-01-01
Full Text Available Four techniques using high-current pulsed electron beam (HCPEB were proposed to obtain surface nanostructure of metal and alloys. The first method involves the distribution of several fine Mg nanoparticles on the top surface of treated samples by evaporation of pure Mg with low boiling point. The second technique uses superfast heating, melting, and cooling induced by HCPEB irradiation to refine the primary phase or the second phase in alloys to nanosized uniform distributed phases in the matrix, such as the quasicrystal phase Mg30Zn60Y10 in the quasicrystal alloy Mg67Zn30Y3. The third technique involves the refinement of eutectic silicon phase in hypereutectic Al-15Si alloys to fine particles with the size of several nanometers through solid solution and precipitation refinement. Finally, in the deformation zone induced by HCPEB irradiation, the grain size can be refined to several hundred nanometers, such as the grain size of the hypereutectic Al-15Si alloys in the deformation zone, which can reach ~400 nm after HCPEB treatment for 25 pulses. Therefore, HCPEB technology is an efficient way to obtain surface nanostructure.
Speir, Jeffrey Alan
Structural studies of the polymorphic cowpea chlorotic mottle virus have resulted in high resolution structures for two distinct icosahedral ribonucleoprotein particle conformations dependent upon whether acidic or basic pH conditions prevail. CCMV is stable below pH 6.5, however metal-free particles maintain a 10% increase in hydrodynamic volume at pH >=q 7.5. Identification of this swollen' form of CCMV, which can easily be disrupted with 1M NaCl, led to the first reassembly of an icosahedral virus in vitro from purified viral protein and RNA to form infectious particles, and its assembly has been the subject of biochemical and biophysical investigations for over twenty-five years. Under well defined conditions of pH, ionic strength and divalent metal ion concentration, CCMV capsid protein or capsid protein and RNA will reassemble to form icosahedral particles of various sizes, sheets, tubes, rosettes, and a variety of laminar structures which resemble virion structures from non-related virus families. Analysis of native particles at 3.2A resolution and swollen particles at 28A resolution has suggested that the chemical basis for the formation of polymorphic icosahedral and anisometric structures is: (i) hexamers formed of beta-barrel subunits stabilized by an unusual hexameric parallel beta structure made up of their N-termini, (ii) the location of protein-RNA interactions, (iii) divalent metal cation binding sites that regulate quasi-symmetrical subunit associations, (iv) charge repulsion across the same interfaces when lacking divalent metal ions at basic pH, which induces the formation of sixty 20A diameter portals for RNA release, and (v) a novel, C-terminal-based, subunit dimer assembly unit. The use of C- and N-terminal arms in CCMV has not been observed in other icosahedral RNA virus structures determined at near atomic resolution, however, their detailed interactions and roles in stabilizing the quaternary organization of CCMV are related to that found
Octonacci photonic crystals with negative refraction index materials
Brandão, E. R.; Vasconcelos, M. S.; Anselmo, D. H. A. L.
2016-12-01
We investigate the optical transmission spectra for s-polarized (TE) and p-polarized (TM) waves in one-dimensional photonic quasicrystals on a quasiperiodic multilayer structure made up by alternate layers of SiO2 and metamaterials, organized by following the Octonacci sequence. Maxwell's equations and the transfer-matrix technique are used to derive the transmission spectra for the propagation of normally and obliquely incident optical fields. We assume Drude-Lorentz-type dispersive response for the dielectric permittivity and magnetic permeability of the metamaterials. For normally incident waves, we observe that the spectra does not have self-similar behavior or mirror symmetry and it also features the absence of optical band gap. Also for normally incident waves, we show regions of full transmittance when the incident angle θC = 0° in a particular frequency range.
A high temperature furnace for in situ and time-resolved x-ray diffraction studies
Capitán, M. J.; Thouin, N.; Rostaing, G.
1999-05-01
A high temperature furnace has been built and mounted on a six-circle goniometer for in situ diffraction studies of polycrystalline and powder samples. Temperatures up to 1400 K are controlled with a stability better than ±0.05 K in a vacuum better than 10-7 atm. The furnace is also able to work in oxidizing or reducing atmosphere and is mounted on a χ circle table using the φ circle as a driver for precise translation of the sample in the z direction. The sample can be rotated continuously via a mechanical feedthrough. The temperature is measured by means of a thermocouple placed at the sample holder (0.5 mm from the sample position). The temperature has been calibrated up to 1073 K by following the known thermal expansion of an AlCuFe quasicrystal.
Li; Hashimoto; Sukedai; Zhang; Zhang
2000-01-01
The bonding interface of explosively-welded aluminium and steel in three explosive conditions have been investigated by using scanning electron microscopy, transmission electron microscopy, electron diffraction and electron probe microanalysis methods. The results show that all the interfaces have the shape of waves with curled front formed by process of superplasticity and some discontinuous reacted zones. They consist of amorphous and nano sized crystals and quasi-crystals as well as the compounds such as AlFe, Al2Fe, Al3Fe and Al6Fe with various shapes. The basal steel crystal near the interface has structure of martensite and perlite crystals which are deformed by the process of superplasticity. The size of reacted zone becomes large with increasing amount of explosive charge powder and separation of the driver Al plate from the basal steel plate.
Shin, Hyemin; Choi, Soo-bin; Lee, Ik-jae; Yu, Chung-jong; Kim, Jae-yong
2010-11-01
Distinctive thin layers of TiZr and Ni were deposited by using a magnetron sputtering method and a thermal annealing was applied to discover metallic films of quasicrystals. After a heat treatment in vacuum, 70 nm thick deposited layers were well mixed with nominal compositions of 49.7, 29.3 and 21.0 for Ti, Zr and Ni, respectively, which is very close with the one forming a quasicrystalline phase. The magnetization values were significantly decreased from 0.286 to 0.142 emu/mm3 at 2000 Oe, after annealing, while a shape of magnetic hysteresis was maintained. It is believed that a different magnetic behavior after thermal annealing is due to the homogeneous mixing of atomic elements and possible existence of a metastable phase.
Deterministic aperiodic composite lattice-structured silicon thin films for photon management
Xavier, Jolly; Becker, Christiane
2016-01-01
Exotic manipulation of the flow of photons in nanoengineered semiconductor materials with an aperiodic distribution of nanostructures plays a key role in efficiency-enhanced and industrially viable broadband photonic technologies. Through a generic deterministic nanotechnological route, in addition to periodic, transversely quasicrystallographic or disordered random photonic lattices, here we show scalable nanostructured semiconductor thin films on large area nanoimprinted substrates up to 4cm^2 with advanced functional features of aperiodic composite nanophotonic lattices having tailorable supercell tiles. The richer Fourier spectra of the presented artificially nanostructured materials with well-defined lattice point morphologies are designed functionally akin to two-dimensional incommensurate intergrowth aperiodic lattices-comprising periodic photonic crystals and in-plane quasicrystals as subgroups. The composite photonic lattice-structured crystalline silicon thin films with tapered nanoholes or nanocone...
A photonic thermalization gap in disordered lattices
Kondakci, H E; Saleh, B E A
2016-01-01
The formation of gaps -- forbidden ranges in the values of a physical parameter -- is a ubiquitous feature of a variety of physical systems: from energy bandgaps of electrons in periodic lattices and their analogs in photonic, phononic, and plasmonic systems to pseudo energy gaps in aperiodic quasicrystals. Here, we report on a `thermalization' gap for light propagating in finite disordered structures characterized by disorder-immune chiral symmetry -- the appearance of the eigenvalues and eigenvectors in skew-symmetric pairs. In this class of systems, the span of sub- thermal photon statistics is inaccessible to input coherent light, which -- once the steady state is reached -- always emerges with super-thermal statistics no matter how small the disorder level. We formulate an independent constraint that must be satisfied by the input field for the chiral symmetry to be `activated' and the gap to be observed. This unique feature enables a new form of photon-statistics interferometry: the deterministic tuning...