Sample records for materials crystal structure

  1. Materials research at Stanford University. [composite materials, crystal structure, acoustics

    NASA Technical Reports Server (NTRS)

    1975-01-01

    Research activity related to the science of materials is described. The following areas are included: elastic and thermal properties of composite materials, acoustic waves and devices, amorphous materials, crystal structure, synthesis of metal-metal bonds, interactions of solids with solutions, electrochemistry, fatigue damage, superconductivity and molecular physics and phase transition kinetics.

  2. Phase Change Materials: from crystal structures to kinetics

    Microsoft Academic Search

    R. Detemple; H. Dieker; J. Kalb; M. Luo; F. Spaepen; C. Steimer; D. Wamwangi; H. W. Wöltgens; S. Ziegler; M. Wuttig

    Phase change materials are characterized by a structural transition that is accompanied by a pronounced change of properties. We have recently focused our efforts to understand and identify suitable phase change materials onto the identification of suitable structures and the detailed study of crystallization kinetics. For a large number of samples it could be shown that only those samples with

  3. Hierarchical structuring of liquid crystal polymer-Laponite hybrid materials.

    PubMed

    Tritschler, Ulrich; Zlotnikov, Igor; Zaslansky, Paul; Aichmayer, Barbara; Fratzl, Peter; Schlaad, Helmut; Cölfen, Helmut

    2013-09-01

    Biomimetic organic-inorganic composite materials were fabricated via one-step self-organization on three hierarchical levels. The organic component was a polyoxazoline with pendent cholesteryl and carboxyl (N-Boc-protected amino acid) side chains that was able to form a chiral nematic lyotropic phase and bind to positively charged inorganic faces of Laponite. The Laponite particles formed a mesocrystalline arrangement within the liquid-crystal (LC) polymer phase upon shearing a viscous dispersion of Laponite nanoparticles and LC polymer in DMF. Complementary analytical and mechanical characterization techniques (AUC, POM, TEM, SEM, SAXS, ?CT, and nanoindentation) covering the millimeter, micrometer, and nanometer length scales reveal the hierarchical structures and properties of the composite materials consisting of different ratios of Laponite nanoparticles and liquid-crystalline polymer. PMID:23790152

  4. Single crystal silicon as a low-temperature structural material

    NASA Astrophysics Data System (ADS)

    Roach, P. R.

    1984-07-01

    In neutron scattering applications, it is frequently desirable to construct a sample container from a material that is strong but has very little neutron absorption of scattering. Single crystal silicon is very good by these criteria but it is difficult to work with because of its brittleness. A technique for gluing silicon was developed that yields high strength joints at low temperatures and allows very compact designs for sample containers.

  5. An ordered mesoporous organosilica hybrid material with a crystal-like wall structure

    Microsoft Academic Search

    Shinji Inagaki; Shiyou Guan; Tetsu Ohsuna; Osamu Terasaki

    2002-01-01

    Surfactant-mediated synthesis strategies are widely used to fabricate ordered mesoporous solids in the form of metal oxides, metals, carbon and hybrid organosilicas. These materials have amorphous pore walls, which could limit their practical utility. In the case of mesoporous metal oxides, efforts to crystallize the framework structure by thermal and hydrothermal treatments have resulted in crystallization of only a fraction

  6. Exploring Materials: Liquid Crystals

    NSDL National Science Digital Library

    Nanoscale Informal Science Education Network

    2010-01-01

    In this activity, learners discover that the way a material behaves on the macroscale is affected by its structure on the nanoscale. Learners investigate the properties of a heat sensitive liquid crystal and make their own liquid crystal sensor to take home. This is a fun and engaging activity, especially since liquid crystals are used in many consumer products, including cell phone displays, laptop computer screens, strip thermometers, and even "mood" rings! SAFETY: learners must be supervised when doing this activity. They must wear safety glasses to protect their eyes. Before doing this activity, read through the Material Safety Data Sheets.

  7. Single crystal silicon as a macro-world structural material : application to compact, lightweight high pressure vessels

    E-print Network

    Garza, Tanya Cruz

    2011-01-01

    Single crystal silicon has promising inherent structural properties which are attractive for weight sensitive applications. Single crystal silicon, however, is a brittle material which makes the usable strength that can ...

  8. Optical properties of gyroid structured materials: from photonic crystals to metamaterials

    E-print Network

    Dolan, James A.; Wilts, Bodo D.; Vignolini, Silvia; Baumberg, Jeremy J.; Steiner, Ullrich; Wilkinson, Timothy D.

    2014-11-29

    REVIEW ARTICLE Optical properties of gyroid structured materials: from photonic crystals to metamaterials James A. Dolan1,2,3, Bodo D. Wilts2,4, Silvia Vignolini5, Jeremy J. Baumberg3, Ullrich Steiner2,4 and Timothy D. Wilkinson1 1 Department... are organised, these properties arise from starkly different physical mechanisms (such as a complete photonic band gap for photonic crystals and a greatly depressed plasma frequency for optical metamaterials). This article reviews the theoretical predictions...

  9. Magnetic order and crystal structure in the superconducting RNi2B2C materials

    Microsoft Academic Search

    J. W. Lynn; S. Skanthakumar; Q. Huang; S. K. Sinha; Z. Hossain; L. C. Gupta; R. Nagarajan; C. Godart

    1997-01-01

    Neutron-diffraction measurements have been carried out to investigate the crystal structure, magnetic structures, and magnetic phase transitions in RNi2B2C (R= Y, Ce, Pr, Nd, Tb, Dy, Ho, Er, Tm, and Yb). The materials that order magnetically exhibit a wide variety of both commensurate and incommensurate magnetic structures, which argues strongly that the dominant exchange interactions are of the indirect Ruderman-Kittel-Kasuya-Yosida

  10. Active materials in photonic crystals

    E-print Network

    Bermel, Peter (Peter A.)

    2007-01-01

    I analyze new phenomena arising from embedding active materials inside of photonic crystal structures. These structures strongly modify the photonic local density of states (LDOS), leading to quantitative and qualitative ...

  11. Crystal networks in silk fibrous materials: from hierarchical structure to ultra performance.

    PubMed

    Nguyen, Anh Tuan; Huang, Qiao-Ling; Yang, Zhen; Lin, Naibo; Xu, Gangqin; Liu, Xiang Yang

    2015-03-01

    This review provides a comprehensive survey of the structural characteristics of crystal networks of silk soft fibrous materials in correlation with the macroscopic properties/performance and the network formation mechanisms. The correlation between the hierarchical mesoscopic structures and the mechanical properties of silk soft fibrous materials including silk fibroin hydrogels and naturally spun silk fibers are addressed based on the hierarchical crystal network models. Namely, two types of hierarchical networks are identified: the weak nanofibril-nanofibril interaction case (i.e., silk fibroin hydrogels), and the strong nanofibril-nanofibril interaction case (i.e., silk fibers). The macroscopic properties, i.e., the rheological/mechanical properties, can be controlled in terms of tuning different levels of hierarchical network structures by ultrasonication-induced gelation, introducing the initial nucleation centers, etc. Such controls take effect by different mesoscale assembly pathways, which are found to occur via different routes of the nucleation and growth processes. Furthermore, the hierarchical network model of soft fibrous materials can be applied to explain the superior mechanical properties and the unique strain-hardening behaviors of spider silk fibers within the framework of hierarchical breaking mechanism. Obviously, a knowledge of crystal networks will allow the prediction of the performance and engineering strategy of silk fibrous materials in generals. PMID:25510895

  12. Advanced thermoelectric materials with enhanced crystal lattice structure and methods of preparation

    NASA Technical Reports Server (NTRS)

    Fleurial, Jean-Pierre (Inventor); Caillat, Thierry F. (Inventor); Borshchevsky, Alexander (Inventor)

    1998-01-01

    New skutterudite phases including Ru.sub.0.5 Pd.sub.0.5 Sb.sub.3, RuSb.sub.2 Te, and FeSb.sub.2 Te, have been prepared having desirable thermoelectric properties. In addition, a novel thermoelectric device has been prepared using skutterudite phase Fe.sub.0.5 Ni.sub.0.5 Sb.sub.3. The skutterudite-type crystal lattice structure of these semiconductor compounds and their enhanced thermoelectric properties results in semiconductor materials which may be used in the fabrication of thermoelectric elements to substantially improve the efficiency of the resulting thermoelectric device. Semiconductor materials having the desired skutterudite-type crystal lattice structure may be prepared in accordance with the present invention by using powder metallurgy techniques. Measurements of electrical and thermal transport properties of selected semiconductor materials prepared in accordance with the present invention, demonstrated high Hall mobilities and good Seebeck coefficients. These materials have low thermal conductivity and relatively low electrical resistivity, and are good candidates for low temperature thermoelectric applications.

  13. Materials optimization of the magnonic gap in three-dimensional magnonic crystals with spheres in hexagonal structure

    Microsoft Academic Search

    M. Krawczyk; J. Klos; M. L. Sokolovskyy; S. Mamica

    2010-01-01

    We present the results of plane wave method-based calculations adopted to magnonic band structures for exchange spin waves propagating in three-dimensional magnonic crystals (MCs) composed of two ferromagnetic metals. The crystals under consideration consist of a system of ferromagnetic spheres arranged in sites of a hexagonal lattice and embedded in a ferromagnetic material. Having analyzed all the possible combinations of

  14. Quasiparticle excitations in valence-fluctuation materials: effects of band structure and crystal fields

    SciTech Connect

    Brandow, B.H.

    1985-01-01

    Evidence is now quite strong that the elementary hybridization model is the correct way to understand the lattice-coherent Fermi liquid regime at very low temperatures. Many-body theory leads to significant renormalizations of the input parameters, and many of the band-theoretic channels for hybridization are suppressed by the combined effects of Hund's-rule coupling, crystal-field splitting, and the f-f Coulomb repulsion U. Some exploratory calculations based on this picture are described, and some inferences are drawn about the band structures of several heavy-fermion materials. These inferences can and should be tested by suitably modified band-theoretic calculations. We find evidence for a significant Baber-scattering contribution in the very-low-temperature resistivity. A new mechanism is proposed for crossover from the coherent Fermi-liquid regime to the incoherent dense-Kondo regime. 28 refs.

  15. The thermal, magnetic, and structural characterization of the crystallization kinetics of amorphous soft magnetic materials

    Microsoft Academic Search

    A. C. Hsiao

    2002-01-01

    Summary form only given. The characterization of the crystallization kinetics of amorphous soft magnetic materials, namely NANOPERM™, an Fe88Zr7B4Cu1 amorphous soft magnetic alloy, and its derivatives, is presented. Crystallization kinetics are observed isothermally and non-isothermally by differential scanning calorimetry (DSC), synchrotron x-ray diffraction (XRD) and vibrating sample magnetometry (VSM). Vibrating sample magnetometry and x-ray diffractometry, used concurrently with differential scanning

  16. Magnetic order and crystal structure in the superconducting RNi2B2C materials

    NASA Astrophysics Data System (ADS)

    Lynn, J. W.; Skanthakumar, S.; Huang, Q.; Sinha, S. K.; Hossain, Z.; Gupta, L. C.; Nagarajan, R.; Godart, C.

    1997-03-01

    Neutron-diffraction measurements have been carried out to investigate the crystal structure, magnetic structures, and magnetic phase transitions in RNi2B2C (R= Y, Ce, Pr, Nd, Tb, Dy, Ho, Er, Tm, and Yb). The materials that order magnetically exhibit a wide variety of both commensurate and incommensurate magnetic structures, which argues strongly that the dominant exchange interactions are of the indirect Ruderman-Kittel-Kasuya-Yosida type. The Nd system exhibits a commensurate antiferromagnetic ordering at 4.8 K, with wave vector ?=(1/2,0,1/2) and moment direction along a (or equivalently with ?=(0,1/2,1/2) and moment direction along b in this tetragonal system). For Dy (TN=10.6 K), Pr (TN=4.0 K), and the low-temperature phase of Ho, the magnetic structure is also a commensurate antiferromagnet that consists of ferromagnetic sheets of rare-earth moments in the a-b plane, with the sheets coupled antiferromagnetically along the c axis [?=(0,0,1)]. Pr is not superconducting, while for Dy (Tc=6 K) and Ho (Tc=8 K) this magnetic order coexists with superconductivity. For Ho, though, the magnetic state that initially forms at TN~8.5 K is an incommensurate spiral antiferromagnetic state along the c axis in which the direction of these ferromagnetic sheets are rotated in the a-b plane by ~17° from their low-temperature antiparallel configuration [?=(0,0,0.91)]. The intensity for this spiral state reaches a maximum near the reentrant superconducting transition (~5 K); the spiral state then collapses at lower temperature in favor of the commensurate antiferromagnetic state. An incommensurate a-axis modulation, with ?=(0.55,0,0), is also observed above the spiral-antiferromagnetic transition, but it exists over a narrower temperature range than the spiral state, and also collapses near the reentrant superconducting transition. The Er system forms an incommensurate, transversely polarized spin-density wave (SDW) state at TN=6.8 K, with ?=(0.553,0,0) and moment direction along b (or with ? along b and the moment direction along a). The SDW squares up at low T, and coexists with the superconducting state (Tc=11 K) over the full temperature range where magnetic order is present. Tb, which does not superconduct, orders with a very similar wave vector, but the SDW is longitudinally polarized in this case and again squares up at low T. Tm orders at TN=1.5 K in a transversely polarized SDW state, but with the moments along the c axis and ?=(0.093,0.093,0). This state is coexistent with superconductivity (Tc=11 K). No significant magnetic moment is found to develop on the Ni site in any of the materials, and there is no magnetic ordering of any kind in the Y, Yb, or Ce materials. Profile refinements have also been carried out on these same samples to investigate the systematics of the crystallography, and the crystal structure is I4/mmm over the full range of compositions and temperatures investigated. The area of the a-b plane and the volume of the unit cell both decrease smoothly with either decreasing lanthanide radius or decreasing temperature, but the strong boron-carbon and nickel-carbon bonding then forces the c axis to expand.

  17. Crystal Structure and Prediction

    NASA Astrophysics Data System (ADS)

    Thakur, Tejender S.; Dubey, Ritesh; Desiraju, Gautam R.

    2015-04-01

    The notion of structure is central to the subject of chemistry. This review traces the development of the idea of crystal structure since the time when a crystal structure could be determined from a three-dimensional diffraction pattern and assesses the feasibility of computationally predicting an unknown crystal structure of a given molecule. Crystal structure prediction is of considerable fundamental and applied importance, and its successful execution is by no means a solved problem. The ease of crystal structure determination today has resulted in the availability of large numbers of crystal structures of higher-energy polymorphs and pseudopolymorphs. These structural libraries lead to the concept of a crystal structure landscape. A crystal structure of a compound may accordingly be taken as a data point in such a landscape.

  18. Materials optimization of the magnonic gap in three-dimensional magnonic crystals with spheres in hexagonal structure

    NASA Astrophysics Data System (ADS)

    Krawczyk, M.; Klos, J.; Sokolovskyy, M. L.; Mamica, S.

    2010-11-01

    We present the results of plane wave method-based calculations adopted to magnonic band structures for exchange spin waves propagating in three-dimensional magnonic crystals (MCs) composed of two ferromagnetic metals. The crystals under consideration consist of a system of ferromagnetic spheres arranged in sites of a hexagonal lattice and embedded in a ferromagnetic material. Having analyzed all the possible combinations of magnonic crystal component materials from: Co, Ni, Fe, and Py (for spheres and matrix), we find material configurations for which either absolute or partial magnonic gaps occur in the spin-wave spectrum of the MC. We also demonstrate that the opening of a magnonic gap necessitates a sufficiently large contrast of magnetic parameters, and find the exchange length contrast to be the best measure of the capacity of the MC to produce a magnonic gap. Wider magnonic gaps are obtained in MCs in which the exchange length in the sphere material is larger than in the matrix. Among the MCs considered in this study, an absolute magnonic gap is obtained in a crystal with Ni spheres embedded in Fe.

  19. Thermoelectric material including a multiple transition metal-doped type I clathrate crystal structure

    DOEpatents

    Yang, Jihui (Lakeshore, CA); Shi, Xun (Troy, MI); Bai, Shengqiang (Shanghai, CN); Zhang, Wenqing (Shanghai, CN); Chen, Lidong (Shanghai, CN); Yang, Jiong (Shanghai, CN)

    2012-01-17

    A thermoelectric material includes a multiple transition metal-doped type I clathrate crystal structure having the formula A.sub.8TM.sub.y.sub.1.sup.1TM.sub.y.sub.2.sup.2 . . . TM.sub.y.sub.n.sup.nM.sub.zX.sub.46-y.sub.1.sub.-y.sub.2.sub.- . . . -y.sub.n.sub.-z. In the formula, A is selected from the group consisting of barium, strontium, and europium; X is selected from the group consisting of silicon, germanium, and tin; M is selected from the group consisting of aluminum, gallium, and indium; TM.sup.1, TM.sup.2, and TM.sup.n are independently selected from the group consisting of 3d, 4d, and 5d transition metals; and y.sub.1, y.sub.2, y.sub.n and Z are actual compositions of TM.sup.1, TM.sup.2, TM.sup.n, and M, respectively. The actual compositions are based upon nominal compositions derived from the following equation: z=8q.sub.A-|.DELTA.q.sub.1|y.sub.1-|.DELTA.q.sub.2|y.sub.2- . . . -|.DELTA.q.sub.n|y.sub.n, wherein q.sub.A is a charge state of A, and wherein .DELTA.q.sub.1, .DELTA.q.sub.2, .DELTA.q.sub.n are, respectively, the nominal charge state of the first, second, and n-th TM.

  20. OPTICAL AND ELECTRONIC DATA STORAGE WITH PHASE CHANGE MATERIALS: FROM CRYSTAL STRUCTURES TO KINETICS

    Microsoft Academic Search

    C. STEIMER; H. DIEKER; D. WAMWANGI; W. WELNIC; R. DETEMPLE; M. WUTTIG

    We summarize the current understanding of how stoichiometry affects structure, optical and electronic properties and the transition\\u000a kinetics of phase change materials for rewritable optical and nonvolatile electronic storage.

  1. Photonic Crystal Laser Accelerator Structures

    SciTech Connect

    Cowan, Benjamin M

    2003-05-21

    Photonic crystals have great potential for use as laser-driven accelerator structures. A photonic crystal is a dielectric structure arranged in a periodic geometry. Like a crystalline solid with its electronic band structure, the modes of a photonic crystal lie in a set of allowed photonic bands. Similarly, it is possible for a photonic crystal to exhibit one or more photonic band gaps, with frequencies in the gap unable to propagate in the crystal. Thus photonic crystals can confine an optical mode in an all-dielectric structure, eliminating the need for metals and their characteristic losses at optical frequencies. We discuss several geometries of photonic crystal accelerator structures. Photonic crystal fibers (PCFs) are optical fibers which can confine a speed-of-light optical mode in vacuum. Planar structures, both two- and three-dimensional, can also confine such a mode, and have the additional advantage that they can be manufactured using common microfabrication techniques such as those used for integrated circuits. This allows for a variety of possible materials, so that dielectrics with desirable optical and radiation-hardness properties can be chosen. We discuss examples of simulated photonic crystal structures to demonstrate the scaling laws and trade-offs involved, and touch on potential fabrication processes.

  2. A materials informatics approach for crystal chemistry

    Microsoft Academic Search

    Chang Sun Kong

    2009-01-01

    This thesis addresses one of the fundamental questions in materials crystal chemistry, namely why do atoms arrange themselves in the way they do? The ability to broadly design and predict new phases [i.e. crystal structures] can be partly met using concepts that employ phase homologies. Homologous series of compounds are those that seem chemically diverse but can be expressed in

  3. Two inorganic-organic hybrid materials based on polyoxometalate anions and methylene blue: Preparations, crystal structures and properties

    SciTech Connect

    Nie Shanshan; Zhang Yaobin; Liu Bin; Li Zuoxi; Hu Huaiming [Key Laboratory of Synthetic and Natural Functional Molecule Chemistry (Ministry of Education), Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Department of Chemistry, Northwest University, Xi'an 710069 (China); Xue Ganglin, E-mail: xglin707@163.co [Key Laboratory of Synthetic and Natural Functional Molecule Chemistry (Ministry of Education), Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Department of Chemistry, Northwest University, Xi'an 710069 (China); Fu Feng; Wang Jiwu [Department of Chemistry, Yanan University, Yan'an 716000 (China)

    2010-12-15

    Two novel inorganic-organic hybrid materials based on an organic dye cation methylene blue (MB) and Lindqvist-type POM polyanions, [C{sub 22}H{sub 18}N{sub 3}S]{sub 2}Mo{sub 6}O{sub 19} 2DMF (1) and [C{sub 22}H{sub 18}N{sub 3}S]{sub 2}W{sub 6}O{sub 19} 2DMF (2) were synthesized under ambient conditions and characterized by CV, IR spectroscopy, solid diffuse reflectance spectrum, UV-vis spectra in DMF solution, luminescent spectrum and single crystal X-ray diffraction. Crystallographic data reveal that compounds 1 and 2 are isostructural and both crystallize in the triclinic space group P1-bar . Their crystal structures present that the layers of organic molecules and inorganic anions array alternatively, and there exist strong {pi}...{pi} stacking interactions between dimeric MB cations and near distance interactions among organic dye cations, Lindqvist-type POM polyanions and DMF molecules. The solid diffuse reflectance spectra and UV-vis spectra in DMF solution appear new absorption bands ascribed to the charge-transfer transition between the cationic MB donor and the POM acceptors. Studies of the photoluminescent properties show that the formation of 1 and 2 lead to the fluorescence quenching of starting materials. -- Graphical abstract: Their crystal structures present that the layers of organic molecules and inorganic anions array alternatively, and there exist strong {pi}...{pi} stacking interactions between dimeric MB cations. Display Omitted

  4. Materials and structures

    NASA Technical Reports Server (NTRS)

    Saito, Theodore T.; Langenbeck, Sharon L.; Al-Jamily, Ghanim; Arnold, Joe; Barbee, Troy; Coulter, Dan; Dolgin, Ben; Fichter, Buck; George, Patricia; Gorenstein, Paul

    1992-01-01

    Materials and structures technology covers a wide range of technical areas. Some of the most pertinent issues for the Astrotech 21 missions include dimensionally stable structural materials, advanced composites, dielectric coatings, optical metallic coatings for low scattered light applications, low scattered light surfaces, deployable and inflatable structures (including optical), support structures in 0-g and 1-g environments, cryogenic optics, optical blacks, contamination hardened surfaces, radiation hardened glasses and crystals, mono-metallic telescopes and instruments, and materials characterization. Some specific examples include low coefficients of thermal expansion (CTE) structures (0.01 ppm/K), lightweight thermally stable mirror materials, thermally stable optical assemblies, high reliability/accuracy (1 micron) deployable structures, and characterization of nanometer level behavior of materials/structures for interferometry concepts. Large filled-aperture concepts will require materials with CTE's of 10(exp 9) at 80 K, anti-contamination coatings, deployable and erectable structures, composite materials with CTE's less than 0.01 ppm/K and thermal hysteresis, 0.001 ppm/K. Gravitational detection systems such as LAGOS will require rigid/deployable structures, dimensionally stable components, lightweight materials with low conductivity, and high stability optics. The Materials and Structures panel addressed these issues and the relevance of the Astrotech 21 mission requirements by dividing materials and structures technology into five categories. These categories, the necessary development, and applicable mission/program development phasing are summarized. For each of these areas, technology assessments were made and development plans were defined.

  5. Crystal growth, structure and characterizations of a new semiorganic nonlinear optical material-{beta}-Alanine zinc chloride

    SciTech Connect

    Anbuchezhiyan, M. [Department of Physics, Valliammai Engineering College, S.R.M. Nagar, Kattankulathur, Chennai 603203 (India)] [Department of Physics, Valliammai Engineering College, S.R.M. Nagar, Kattankulathur, Chennai 603203 (India); Ponnusamy, S., E-mail: suruponnus@gmail.com [Centre for Material Science and Nano Devices, Department of Physics, SRM University, Kattankulathur, Kanchipuram, Chennai 603203 (India); Muthamizhchelvan, C. [Centre for Material Science and Nano Devices, Department of Physics, SRM University, Kattankulathur, Kanchipuram, Chennai 603203 (India)] [Centre for Material Science and Nano Devices, Department of Physics, SRM University, Kattankulathur, Kanchipuram, Chennai 603203 (India); Sivakumar, K. [Department of Physics, Anna University, Chennai 600 025 (India)] [Department of Physics, Anna University, Chennai 600 025 (India)

    2010-08-15

    The title compound, {beta}-alanine zinc chloride-a new semiorganic nonlinear optical crystal was grown by slow evaporation technique. Single crystals of {beta}-alanine zinc chloride have been subjected to X-ray diffraction analysis to determine the crystal structure. The powder X-ray diffractogram of the crystal has also been recorded. The amount of carbon, nitrogen and hydrogen in the crystals was also estimated. Fourier Transform Infrared and Raman spectral measurements have been carried out on the grown crystals in order to identify the functional groups. The presence of hydrogen and carbon in the {beta}-alanine zinc chloride was confirmed by using proton and carbon nuclear magnetic resonance spectral analyses. The percentage of zinc in the crystal was determined by atomic absorption spectroscopy. Optical behavior such as ultraviolet-vis-near infrared transmittance spectrum and second harmonic generation has been investigated. The mechanical strength and thermal behavior of the grown crystal have been analyzed.

  6. Aminonaphthalic anhydrides as red-emitting materials: electroluminescence, crystal structure, and photophysical properties.

    PubMed

    Islam, Aminul; Cheng, Ching-Chi; Chi, San-Hui; Lee, Sheng Jui; Hela, P Gayatri; Chen, I-Chia; Cheng, Chien-Hong

    2005-03-31

    The red and orange emitters (ANA-1-3) consisting of a 4-amino-1,8-naphthalic anhydride group were synthesized. The lowest absorption band of these ANA molecules centered at approximately 450 nm is assigned to be a charge-transfer transition with emission at 514-536 nm in nonpolar solvents such as n-hexane and at approximately 590-640 nm in polar solvents such as THF and CH(2)Cl(2) and in the solid states. Emission lifetimes are measured with time-correlated single photon counting. Shorter lifetimes are observed for the ANA molecules when dissolved in polar solvents compared with those in nonpolar solvents. Strong dipole-dipole interaction of ANA molecules with solvents is indicated. At high concentrations the measured emission lifetimes, generally shortened from self-quenching, are found to remain about the same order of magnitude in ANAs. This implies that the exciton states of aggregates are formed and they exhibit a relatively long lifetime. Crystallographic data of 4-(phenyl antracen-9-yl) (ANA-2) and 4-(phenyl-2-naphthyl) amino-1,8-naphthalic anhydrides (ANA-3) show that the molecules exist as dimeric structures with antiparallel head-to-tail stacking of naphthalic anhydride planes in addition to other pi-pi stacking. The strong dipole-dipole interactions and the pi-pi stacking account for the observed red-shifted emissions of ANAs in the powders. For films prepared from vacuum sublimation, a structure similar to that in the crystal but with less crystalline order is expected based on the emission wavelength. Several electroluminescent devices based on these ANAs are reported here; they emit orange-red light at 602-628 nm with high brightness and steady external quantum efficiency. PMID:16851591

  7. Crystal Lattice Structures

    NSDL National Science Digital Library

    This site provides an index of common crystal lattice structures--arrangements of atoms in a crystalline substance. The structures are indexed by Strukturbericht designation, Pearson symbol, space group, and prototype. Each structure is illustrated and accompanied by a brief description. The structure graphics can be viewed online, downloaded for external viewing, or manipulated in virtual space using a Java applet.

  8. Chromium Site Specific Chemistry and Crystal Structure of LiCaCrF 6 and Related Chromium Doped Laser Materials

    NASA Astrophysics Data System (ADS)

    Rupp, Bernhard; Kway, Wayne L.; Wong, Joe; Rogl, Peter; Fischer, Peter

    1993-12-01

    The crystal structure of LiCaCrF 6, a fully Cr-substituted lithium metal hexafluoride representative of laser materials with the generic formula Li MeIIMeIII1- xCr xF 6 ( MeII = Ca, Sr; MeIII = Al) was determined by X-ray single crystal diffraction and neutron powder profile refinement. LiCaCrF 6 was confirmed as a LiCaAlF 6 (Colquiirite)-type (space group P3¯1 c (No. 163), Z = 2, a = 5.1054(08) Å, c = 9.7786(10) Å, Li in 2 c, Ca in 2 b, Cr in 2 d, and F in 12 i with x, y, z of 0.3652(3), 0.0183(4), 0.1402(1)). Deviation from centrosymmetry ( P31 c; No. 159) and full occupation were examined and appear to be insignificant. We selected LiCaCrF 6 as a model compound for the determination of EXAFS phase shifts to provide Cr site specific information in 3% Cr-doped LiCaAlF 6 laser crystals where Cr occupies a slightly distorted CrF 6 octahedron with a Cr-F distance (1.89(8) Å) practically identical to Cr-F in LiCaCrF 6 (1.901 Å) and CrF 3 (1.899 Å). The pseudobinary laser material LiSrAl 1- xCr xF 6 forms a true solid solution over the complete composition range 0 ? x ? 1.

  9. Simulations of Photonic Crystal and Dielectric Structures

    SciTech Connect

    Werner, G. R. [Center for Integrated Plasma Studies, University of Colorado, Boulder, CO 80309 (United States)

    2010-11-04

    Dielectric materials and photonic crystal structures have electromagnetic properties that could potentially offer great benefits for accelerators. Computer simulation plays a critical role in designing, understanding, and optimizing these structures, especially the non-intuitive photonic crystal structures for which there is no relevant zeroth-order analytic model.

  10. Single-crystal structure determination of a new polymorph (?-Alq 3 ) of the electroluminescence OLED (organic light-emitting diode) material, tris(8-hydroxyquinoline)aluminum (Alq 3 )

    Microsoft Academic Search

    Manju Rajeswaran; Thomas N. Blanton

    2005-01-01

    Tris(8-hydroxyquinoline) aluminum, Alq3, is the most widely used electroluminescent material in organic light-emitting diode (OLED), chemistry. Single-crystal structure determination of a new polymorph of Alq3, designated as e-Alq3, is described. There are three molecules of Alq3 in the asymmetric unit. This octahedrally coordinated complex crystallizes in the triclinic space group P-1, lattice parameters a = 13.5190(5) Å, b = 15.8550(6)~Å,

  11. Station for X-ray structural analysis of materials and single crystals (including nanocrystals) on a synchrotron radiation beam from the wiggler at the Siberia2 storage ring

    Microsoft Academic Search

    D. M. Kheiker; M. V. Kovalchuk; V. N. Korchuganov; Yu. N. Shilin; V. A. Shishkov; S. N. Sulyanov; P. V. Dorovatovskii; S. V. Rubinsky; A. A. Rusakov

    2007-01-01

    The design of the station for structural analysis of polycrystalline materials and single crystals (including nanoobjects\\u000a and macromolecular crystals) on a synchrotron radiation beam from the superconducting wiggler of the Siberia-2 storage ring\\u000a is described. The wiggler is constructed at the Budker Institute of Nuclear Physics of the Siberian Division of the Russian\\u000a Academy of Sciences. The X-ray optical scheme

  12. Synthesis, growth, structural, spectral, thermal, chemical etching, linear and nonlinear optical and mechanical studies of an organic single crystal 4-chloro 4-nitrostilbene (CONS): a potential NLO material.

    PubMed

    Dinakaran, Paul M; Kalainathan, S

    2013-07-01

    4-Chloro 4-nitrostilbene (CONS) a new organic nonlinear optical material has been synthesized. Employing slow evaporation method, good optical quality single crystals (dimensions up to 6×2×3 mm(3)) have been grown using ethyl methyl ketone (EMK) as a solvent. The grown crystals have been subjected to various characterizations such as single crystal X-ray diffraction, powder XRD, Fourier Transform Infrared spectroscopy (FTIR), proton NMR, solid UV absorption, SHG studies. Single crystal X-ray diffraction reveals that the crystal system belongs to monoclinic with noncentrosymmetric space group P21. The UV-Vis absorption spectrum has been recorded and found that the cut off wavelength is 380 nm. Functional groups and the structure of the title compound have been confirmed by FTIR and (1)H NMR spectroscopic analyses respectively. Molecular mass of the CONS confirmed by the high resolution mass spectral analysis .The thermal behavior of the grown crystal has been studied by TG/DTA analysis and it shows the melting point is at 188.66 °C. Dislocations and growth pattern present in the grown crystal revealed by the etching study. The mechanical strength of the CONS crystal has been studied by Vicker's hardness measurement. The SHG efficiency of the grown crystal has been determined by Kurtz and Perry powder test which revealed that the CONS crystal (327 mV) has 15 times greater efficiency than that of KDP (21.7 mV). PMID:23624038

  13. Optical properties of gyroid structured materials: from photonic crystals to metamaterials

    E-print Network

    Dolan, James A.; Wilts, Bodo D.; Vignolini, Silvia; Baumberg, Jeremy J.; Steiner, Ullrich; Wilkinson, Timothy D.

    2014-01-01

    first positively identified the gyroid morphology in the wing scales of various papilionid (Parides sesostris and Teinopalpus imperialis) and lycaenid (Callophrys rubi, Cyanophrys remus, Mitoura gryneus and Callophrys dumetorum) butterflies [13... the explicit identification of butterfly wing scale photonic crystals as gyroid, a number of authors have explored their optical properties (Fig. 11), the first being Michielsen et al. in 2010 [52]. Investigating the wing scales of Callophrys rubi, the authors...

  14. Crystal growth and structure of L-methionine L-methioninium hydrogen maleate—a new NLO material

    NASA Astrophysics Data System (ADS)

    Natarajan, Subramanian; Rajan Devi, Neelamagam; Britto Dhas, Sathiya Dhas Martin; Athimoolam, Shanmuganarayanan

    2008-04-01

    A new organic nonlinear optical (NLO) crystal from the amino acid family, viz., L-methionine L-methioninium hydrogen maleate (LMMM), has been grown by slow evaporation method from aqueous solution. Bulk crystals were grown using submerged seed solution method. The structure was elucidated using the single crystal x-ray diffraction data. The compound crystallized in the space group P21 and the unit cell contains a protonated L-methioninium cation and a zwitterionic methionine residue plus a maleate anion. The backbone conformation angles ?1 and ?2 are in cis and trans configurations for both the methionine and methioninium residues, respectively. Amino and carboxyl groups of the methioninium and methionine residues are connected through N-H...O hydrogen bonds leading to a ring R22(10) motif.

  15. Crystal Structure of Ettringite

    Microsoft Academic Search

    A. Moore; H. F. W. TAYLOR

    1968-01-01

    ETTRINGITE (Ca6[Al(OH)6]2(SO4)3.26H2O) occurs as a natural mineral, and is technically important as a hydration product of Portland and supersulphated cements and in its use, as satin white, for coating paper. It forms hexagonal, prismatic crystals which in synthetic material are often highly elongated. Bannister, Hey and Bernal1 obtained unit-cell data (hexagonal: a 11.26, c 21.48 Å, space group P63\\/mmc, Z

  16. Automating the application of smart materials for protein crystallization

    PubMed Central

    Khurshid, Sahir; Govada, Lata; EL-Sharif, Hazim F.; Reddy, Subrayal M.; Chayen, Naomi E.

    2015-01-01

    The fabrication and validation of the first semi-liquid nonprotein nucleating agent to be administered automatically to crystallization trials is reported. This research builds upon prior demonstration of the suitability of molecularly imprinted polymers (MIPs; known as ‘smart materials’) for inducing protein crystal growth. Modified MIPs of altered texture suitable for high-throughput trials are demonstrated to improve crystal quality and to increase the probability of success when screening for suitable crystallization conditions. The application of these materials is simple, time-efficient and will provide a potent tool for structural biologists embarking on crystallization trials. PMID:25760603

  17. Semiorganic nonlinear optical material: Crystal growth, structure and optical properties of NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2}

    SciTech Connect

    Huang, Hongwei, E-mail: hhw@cugb.edu.cn [National Laboratory of Mineral Materials, School of Materials Science and Technology, China University of Geosciences, Beijing 100083 (China); Yao, Wenjiao [Center for Crystal Research and Development, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); He, Ying; Tian, Na [National Laboratory of Mineral Materials, School of Materials Science and Technology, China University of Geosciences, Beijing 100083 (China); Chen, Chuangtian [Center for Crystal Research and Development, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Zhang, Yihe [National Laboratory of Mineral Materials, School of Materials Science and Technology, China University of Geosciences, Beijing 100083 (China)

    2013-09-01

    Graphical abstract: - Highlights: • Semiorganic NLO material NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} has been grown with sizes up to 8 × 5 × 2 mm{sup 3}. • It crystallizes in the noncentrosymmetric Monoclinic space group P2. • Thermal analysis demonstrated NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} are thermally stable up to 280. • NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} has an absorption edge about 220 nm in the UV region. • It exhibits a NLO efficiency of about two times that of KDP (KH{sub 2}PO{sub 4}) standard. - Abstract: Single crystal of the semiorganic NLO material NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} has been grown with sizes up to 8 × 5 × 2 mm{sup 3} by the slow evaporation method. The crystal structure of this compound was determined by single crystal X-ray diffraction. It crystallizes in the Monoclinic space group P2 with lattice parameters a = 5.4045(11) ?, b = 11.692(2) ?, c = 9.4773(19) ? and Z = 2. Thermal analysis demonstrated NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} are thermally stable up to 280 °C. NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} exhibits an absorption edge about 220 nm in the UV region. The powder second-harmonic generation (SHG) measurement performed on the ground crystal indicates that it has a NLO efficiency of about 2 times that of KDP (KH{sub 2}PO{sub 4}) standard. In addition, the origin of stronger SHG effect was discussed.

  18. Predicting crystal structure by merging data mining with quantum mechanics

    Microsoft Academic Search

    Christopher C. Fischer; Kevin J. Tibbetts; Dane Morgan; Gerbrand Ceder

    2006-01-01

    Modern methods of quantum mechanics have proved to be effective tools to understand and even predict materials properties. An essential element of the materials design process, relevant to both new materials and the optimization of existing ones, is knowing which crystal structures will form in an alloy system. Crystal structure can only be predicted effectively with quantum mechanics if an

  19. Crystal structure of propaquizafop

    PubMed Central

    Jeon, Youngeun; Kim, Jineun; Lee, Sangjin; Kim, Tae Ho

    2014-01-01

    The title compound, C22H22ClN3O5 {systematic name: 2-(propan-2-yl­idene­amino­oxy)ethyl (R)-2-[4-(6-chloro­quin­oxalin-2-yl­oxy)phen­oxy]propionate}, is a herbicide. The asymmetric unit comprises two independent mol­ecules in which the dihedral angles between the phenyl ring and the quinoxaline ring plane are 75.93?(7) and 82.77?(8)°. The crystal structure features C—H?O, C—H?N, and C—H?Cl hydrogen bonds, as well as weak ?–? inter­actions [ring-centroid separation = 3.782?(2) and 3.5952?(19)?Å], resulting in a three-dimensional architecture. PMID:25553037

  20. Photonic crystal structures in sensing technology

    NASA Astrophysics Data System (ADS)

    Bjarklev, Anders; Jensen, Jesper B.; Riishede, Jesper; Broeng, Jes; Laegsgaard, J.; Tanggaard Larsen, T.; Sorensen, Thorkild; Hougaard, Kristian; Bang, Ole

    2004-06-01

    Photonic crystal materials and waveguides have since their appearance in 1987 attracted very much attention from the scientific community. From being a more academia discipline, new components and functionalities have emerged, and photonic crystals have today started to enter the field of commercial devices. Especially the photonic crystal fiber (PCF) with its lattice of air holes running along the length of the fiber has matured, and the technology provides a large variety of novel optical properties and improvements compared to standard optical fibers. With respect to optical sensors, the photonic crystal structures have several important properties. First of all the wavelength-scale periodically-arranged material structures provide completely new means of fabricating tailored optical properties either using modified total internal reflection or the photonic bandgap effect. Secondly, the new materials with numerous micro- or even nano-scale structures and voids allow for superior mode control, use of polarization properties, and even more a the potential of close interaction between optical field and the material under test. The present paper will be using the example of the relatively mature photonic crystal fiber to discuss the fundamental optical properties of the photonic crystals, and recent examples of their use as optical sensors will be reviewed.

  1. Crystal structure of meteoritic schreibersites: determination of absolute structure

    NASA Astrophysics Data System (ADS)

    Skála, Roman; Císa?ová, Ivana

    Minerals of the schreibersite nickelphosphide series (Fe,Ni)3P crystallize in the non-centrosymmetric space group Ibar 4. As a consequence, they can possess two different spatial arrangements of the constituting atoms within the unit cell, related by the inversion symmetry operation. Here, we present the crystal structure refinements from single crystal X-ray diffraction data for schreibersite grains from iron meteorites Acuña, Carlton, Hex River Mts. (three different crystals), Odessa (two different crystals), Sikhote Alin, and Toluca aiming for the determination of the absolute structure of the examined crystals. The crystals studied cover the composition range from 58 mol% to 80 mol% Fe3P end-member. Unit-cell parameter a and volume of the unit cell V, as well as certain topological structural parameters tightly correlate with Fe3P content. Unit-cell parameter c, on the other hand, does not show such strong correlation. Eight of the nine crystal structure refinements allowed unambiguous absolute structure assignment. The single crystal extracted from Toluca is, however, of poor quality and consequently the structure refinement did not provide as good results as the rest of the materials. Also, this crystal has only weak inversion distinguishing power to provide unequivocal absolute structure determination. Six of the eight unambiguous absolute structure determinations indicated inverted atomic arrangement compared to that reported in earlier structure refinements (here called standard). Only two grains, one taken from Odessa iron and the other from the Hex River Mts. meteorite, reveal the dominance of standard crystal structure setting.

  2. Functional and Smart Materials Structural Evolution and Structure Analysis

    E-print Network

    Wang, Zhong L.

    i Functional and Smart Materials Structural Evolution and Structure Analysis Contents Part I STRUCTURE AND STRUCTURAL EVOLUTION 1. Structure, Bonding and Properties 1.1 Crystal structure 1.2 Structure and coordination polyhedron 1.4 Isotypism and polymorphism 1.5 Structure and chemical bonding 1.5.1 Bonding and ion

  3. Crystallization and functionality of inorganic materials

    SciTech Connect

    Xue, Dongfeng, E-mail: dongfeng@ciac.jl.cn [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China) [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); School of Chemical Engineering, Dalian University of Technology, Dalian 116024 (China); Li, Keyan [School of Chemical Engineering, Dalian University of Technology, Dalian 116024 (China)] [School of Chemical Engineering, Dalian University of Technology, Dalian 116024 (China); Liu, Jun [Key Laboratory of Low Dimensional Materials and Application Technology, Ministry of Education, Faculty of Materials, Optoelectronics and Physics, Xiangtan University, 411105 (China)] [Key Laboratory of Low Dimensional Materials and Application Technology, Ministry of Education, Faculty of Materials, Optoelectronics and Physics, Xiangtan University, 411105 (China); Sun, Congting; Chen, Kunfeng [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China) [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); School of Chemical Engineering, Dalian University of Technology, Dalian 116024 (China)

    2012-10-15

    In this article, we briefly summarized our recent work on the studies of crystallization and functionality of inorganic materials. On the basis of the chemical bonding theory of single crystal growth, we can quantitatively simulate Cu{sub 2}O crystallization processes in solution system. We also kinetically controlled Cu{sub 2}O crystallization process in the reduction solution route. Lithium ion battery and supercapacitor performances of some oxides such as Co{sub 3}O{sub 4} and MnO{sub 2} were shown to elucidate the important effect of crystallization on functionality of inorganic materials. This work encourages us to create novel functionalities through the study of crystallization of inorganic materials, which warrants more chances in the field of functional materials.

  4. Crystal structure of ZnWO(4) scintillator material in the range of 3-1423 K.

    PubMed

    Trots, D M; Senyshyn, A; Vasylechko, L; Niewa, R; Vad, T; Mikhailik, V B; Kraus, H

    2009-08-12

    The behaviour of the crystal structure of ZnWO(4) was investigated by means of synchrotron and neutron powder diffraction in the range of 3-300 K. Thermal analysis showed the sample's melting around 1486 K upon heating and subsequent solidification at 1442 K upon cooling. Therefore, the structure was also investigated at 1423 K by means of neutron diffraction. It is found that the compound adopts the wolframite structure type over the whole temperature range investigated. The lattice parameters and volume of ZnWO(4) at low temperatures were parametrized on the basis of the first order Grüneisen approximation and a Debye model for an internal energy. The expansivities along the a- and b-axes adopt similar values and saturate close to 8 × 10(-6) K(-1), whereas the expansion along the c-axis is much smaller and shows no saturation up to 300 K. The minimum expansivity corresponds to the direction close to the c-axis where edge-sharing linkages of octahedra occur. PMID:21693966

  5. Crystal structure and chemistry of a complex indium phosphate framework material, (ethylenediammonium)In3P3O12(OH)2

    NASA Astrophysics Data System (ADS)

    Broach, Robert W.; Bedard, Robert L.; King, Lisa M.; Pluth, Joseph J.; Smith, Joseph V.; Kirchner, Richard M.

    2012-12-01

    The chemistry and structure of a novel indium phosphate material (RIPS-4), (H3NCH2CH2NH3)In3-P3O12(OH)2, are described. RIPS-4 was synthesized using ethylene diamine as a structure-directing organic agent. The X-ray crystal structure was determined from a 12×12×42 ?m3 crystal in space group C2/m with a=18.662(4) Å, b=6.600(2) Å, c=12.573(3) Å and ?=120.92(1)°. The structure consists of a complex edge- and vertex-shared open framework of InO6 octahedra and PO4 tetrahedra enclosing cavities occupied by ethylenediamonium ions. One set of octahedra share opposing edges to form chains along the b-axis matching the structural unit in rutile (TiO2). This rutile edge-shared chain has its projecting oxygen atoms shared with the vertexes of either a PO4 tetrahedron or a second type of InO6 octahedron. The O atoms are 2-connected, each to one In and one P, except for two protonated O atoms (hydroxyl groups) that connect to two and three In atoms, giving three- and four-coordinate O atoms, respectively.

  6. Structural consideration of the additive effects on the electro-optical properties of commercial nematic liquid crystal materials

    Microsoft Academic Search

    Yong-il Cho; Cecile Schott; Harry J. Coles

    2004-01-01

    The LC anchoring energy is related to the interaction of the Liquid Crystal molecules and alignment layer. Therefore the anchoring property of the Liquid Crystal in a display device could be tuned by controlling this interaction. To decrease the anchoring strength of the Liquid Crystals at the surface layer in display device, several kinds of perfluorinated additive were added to

  7. Phototropic liquid crystal materials containing naphthopyran dopants

    NASA Astrophysics Data System (ADS)

    Rumi, Mariacristina; Cazzell, Seth; Kosa, Tamas; Sukhomlinova, Ludmila; Taheri, Bahman; Bunning, Timothy; White, Timothy

    2015-03-01

    Dopant molecules dispersed in a liquid crystalline material usually affects the order of the system and the transition temperature between various phases. If the dopants undergo photoisomerization between conformers with different shapes, the interactions with the liquid crystal molecules can be different for the material in the dark and during exposure to light of appropriate wavelength. This can be used to achieve isothermal photoinduced phase transitions (phototropism). With proper selection of materials components, both order-to-disorder and disorder-to-order photoinduced transition have been demonstrated. Isothermal order-increasing transitions have been observed recently using naphthopyran derivatives as dopants. We are investigating the changes in order parameter and transition temperature of liquid crystal mixtures containing naphthopyrans and how they are related to exposure conditions and to the concentration and molecular structure of the dopants. We are also studying the nature of the photoinduced phase transitions, and comparing the behavior with that of azobenzene-doped mixtures, in which exposure to light leads to a decrease, instead of an increase, in the order of the system.

  8. Data mining chemistry and crystal structure

    NASA Astrophysics Data System (ADS)

    Yang, Lusann W.

    The availability of large amounts of data generated by high-throughput computing and experimentation has generated interest in the application of machine learning techniques to materials science. Machine learning of materials behavior requires the use of feature vectors that capture compositional or structural information influence a target property. We present methods for assessing the similarity of compositions, substructures, and crystal structures. Similarity measures are important for the classification and clustering of data points, allowing for the organization of data and the prediction of materials properties. The similarity functions between ions, compositions, substructures and crystal structure are based upon a data-mined probability with which two ions will substitute for each other within the same structure prototype. The composition similarity is validated via the prediction of crystal structure prototypes for oxides from the Inorganic Crystal Structure Database. It performs particularly well on the quaternary oxides, predicting the correct prototype within 5 guesses 90% of the time. The sustructural similarity is validated via the prediction of Li insertion sites in the oxides; it finds all of the Li sites with less than 8 incorrect guesses 90% of the time.

  9. Materials and structures

    NASA Technical Reports Server (NTRS)

    Venneri, Samuel L.

    1988-01-01

    Information on materials and structures for use in space is given in viewgraph form. Information is given on the Materials and Structures Division of NASA's Office of Aeronautics and Space Technology. The Division's space research and development budget is given. Further information is given on space materials and structures, space environmental effects, radiation effects, high temperature materials research, metal matrix composites, SiC fiber reinforced titanium alloys, structural dynamics, and control of flexible structures.

  10. Design and realization of one-dimensional double hetero-structure photonic crystals for infrared-radar stealth-compatible materials applications

    NASA Astrophysics Data System (ADS)

    Wang, Zhixun; Cheng, Yongzhi; Nie, Yan; Wang, Xian; Gong, Rongzhou

    2014-08-01

    In this paper, a new type one-dimensional (1D) double hetero-structure composite photonic crystal (CPC) for infrared-radar stealth-compatible materials applications was proposed and studied numerically and experimentally. First, based on transfer matrix method of thin-film optical theory, the propagation characteristics of the proposed structure comprising a stack of different alternating micrometer-thick layers of germanium and zinc sulfide were investigated numerically. Calculation results exhibit that this 1D single hetero-structure PC could achieve a flat high reflectivity gradually with increasing the number of the alternating media layers in a single broadband range. Then, based on principles of distributed Bragg reflector micro-cavity, a 1D double hetero-structure CPC comprising four PCs with thickness of 0.797 ?m, 0.592 ?m, 1.480 ?m, and 2.114 ?m, respectively, was proposed. Calculation results exhibit that this CPC could achieve a high reflectance of greater than 0.99 in the wavelength ranges of 3-5 ?m and 8-14 ?m and agreed well with experiment. Further experiments exhibit that the infrared emissivity of the proposed CPC is as low as 0.073 and 0.042 in the wavelength ranges of 3-5 ?m and 8-12 ?m, respectively. In addition, the proposed CPC can be used to construct infrared-radar stealth-compatible materials due to its high transmittance in radar wave band.

  11. Design and realization of one-dimensional double hetero-structure photonic crystals for infrared-radar stealth-compatible materials applications

    SciTech Connect

    Wang, Zhixun; Cheng, Yongzhi, E-mail: cyz0715@126.com; Nie, Yan; Wang, Xian; Gong, Rongzhou, E-mail: rzhgong@mail.hust.edu.cn [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan 430074 (China)

    2014-08-07

    In this paper, a new type one-dimensional (1D) double hetero-structure composite photonic crystal (CPC) for infrared-radar stealth-compatible materials applications was proposed and studied numerically and experimentally. First, based on transfer matrix method of thin-film optical theory, the propagation characteristics of the proposed structure comprising a stack of different alternating micrometer-thick layers of germanium and zinc sulfide were investigated numerically. Calculation results exhibit that this 1D single hetero-structure PC could achieve a flat high reflectivity gradually with increasing the number of the alternating media layers in a single broadband range. Then, based on principles of distributed Bragg reflector micro-cavity, a 1D double hetero-structure CPC comprising four PCs with thickness of 0.797??m, 0.592??m, 1.480??m, and 2.114??m, respectively, was proposed. Calculation results exhibit that this CPC could achieve a high reflectance of greater than 0.99 in the wavelength ranges of 3–5??m and 8–14??m and agreed well with experiment. Further experiments exhibit that the infrared emissivity of the proposed CPC is as low as 0.073 and 0.042 in the wavelength ranges of 3–5??m and 8–12??m, respectively. In addition, the proposed CPC can be used to construct infrared-radar stealth-compatible materials due to its high transmittance in radar wave band.

  12. Layered exfoliable crystalline materials based on Sm-, Eu- and Eu/Gd-2-phenylsuccinate frameworks. Crystal structure, topology and luminescence properties.

    PubMed

    Gomez, G E; Bernini, M C; Brusau, E V; Narda, G E; Vega, D; Kaczmarek, A M; Van Deun, R; Nazzarro, M

    2015-02-21

    Three new layered metal-organic frameworks (MOFs) based on 2-phenylsuccinic acid (H2psa) and lanthanide ions with the formula [Ln2(C10H8O4)3(H2O)] (Ln = Eu, Sm and Eu-Gd) have been synthesized under solvothermal conditions and fully characterized by single-crystal X-ray diffraction, thermal and vibrational analyses. The compounds are isostructural featuring 2D frameworks that consist of infinite zigzag chains composed of [LnO8] and [LnO8(H2O)] edge-sharing polyhedra linked by psa ligands leading to layers further connected by weak ?-? interactions in an edge orientation. Moreover, a topological study was carried out to obtain the simplified net for better comparison with structurally related compounds. The crystals were exfoliated into nanolayers after miniaturization by addition of sodium acetate as a capping agent in the reaction medium. Scanning electron microscopy was applied to characterize the miniaturized samples whereas the exfoliated hybrid nanosheets were studied by atomic force microscopy. The photoluminescence (PL) properties of the bulk compounds as well as the miniaturized and exfoliated materials were investigated and compared with other related ones. An exhaustive study of the Eu(iii)-based MOFs was performed on the basis of the obtained PL parameters (excitation and emission spectra, kr, knr, intrinsic quantum yields and lifetimes) to explore the underlying structure-property relationships. PMID:25599977

  13. Materials and structures

    Microsoft Academic Search

    Theodore T. Saito; Sharon L. Langenbeck; Ghanim Al-Jamily; Joe Arnold; Troy Barbee; Dan Coulter; Ben Dolgin; Buck Fichter; Patricia George; Paul Gorenstein

    1992-01-01

    Materials and structures technology covers a wide range of technical areas. Some of the most pertinent issues for the Astrotech 21 missions include dimensionally stable structural materials, advanced composites, dielectric coatings, optical metallic coatings for low scattered light applications, low scattered light surfaces, deployable and inflatable structures (including optical), support structures in 0-g and 1-g environments, cryogenic optics, optical blacks,

  14. Crystal structure refinement with SHELXL

    SciTech Connect

    Sheldrick, George M., E-mail: gsheldr@shelx.uni-ac.gwdg.de [Department of Structural Chemistry, Georg-August Universität Göttingen, Tammannstraße 4, Göttingen 37077 (Germany)

    2015-01-01

    New features added to the refinement program SHELXL since 2008 are described and explained. The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as ‘a CIF’) containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.

  15. Crystal structure of pseudoguainolide

    PubMed Central

    Beghidja, Noureddine; Benayache, Samir; Benayache, Fadila; Knight, David W.; Kariuki, Benson M.

    2015-01-01

    The lactone ring in the title mol­ecule, C15H22O3 (systematic name: 3,4a,8-tri­methyl­dodeca­hydro­azuleno[6,5-b]furan-2,5-dione), assumes an envelope conformation with the methine C atom adjacent to the the methine C atom carrying the methyl substituent being the flap atom. The other five-membered ring adopts a twisted conformation with the twist being about the methine–methyl­ene C—C bond. The seven-membered ring is based on a twisted boat conformation. No specific inter­actions are noted in the the crystal packing. PMID:25844227

  16. Crystal growth in porous materials—I: The crystallization pressure of large crystals

    Microsoft Academic Search

    Michael Steiger

    2005-01-01

    A critical review of the existing literature on the pressure exerted by growing crystals in porous materials reveals that a number of different equations are in use. A derivation of an equation for the crystallization pressure based on the chemical potentials of the loaded and the unloaded faces of a growing crystal is provided. The equation obtained is compared to

  17. Materials for freeform fabrication of GHz tunable dielectric photonic crystals.

    SciTech Connect

    Niehaus, Michael Keith; Lewis, Jennifer A. (University of Illinois, Urbana, IL); Smay, James Earl; Clem, Paul Gilbert; Lin, Shawn-Yu; Cesarano, Joseph, III (,; ); Carroll, James F.

    2003-01-01

    Photonic crystals are of interest for GHz transmission applications, including rapid switching, GHz filters, and phased-array technology. 3D fabrication by Robocasting enables moldless printing of high solid loading slurries into structures such as the ''woodpile'' structures used to fabricate dielectric photonic band gap crystals. In this work, tunable dielectric materials were developed and printed into woodpile structures via solid freeform fabrication (SFF) toward demonstration of tunable photonic crystals. Barium strontium titanate ceramics possess interesting electrical properties including high permittivity, low loss, and high tunability. This paper discusses the processing route and dielectric characterization of (BaxSr1-XTiO3):MgO ceramic composites, toward fabrication of tunable dielectric photonic band gap crystals.

  18. Photonic Crystal Laser-Driven Accelerator Structures

    SciTech Connect

    Cowan, Benjamin M.

    2007-08-22

    Laser-driven acceleration holds great promise for significantly improving accelerating gradient. However, scaling the conventional process of structure-based acceleration in vacuum down to optical wavelengths requires a substantially different kind of structure. We require an optical waveguide that (1) is constructed out of dielectric materials, (2) has transverse size on the order of a wavelength, and (3) supports a mode with speed-of-light phase velocity in vacuum. Photonic crystals---structures whose electromagnetic properties are spatially periodic---can meet these requirements. We discuss simulated photonic crystal accelerator structures and describe their properties. We begin with a class of two-dimensional structures which serves to illustrate the design considerations and trade-offs involved. We then present a three-dimensional structure, and describe its performance in terms of accelerating gradient and efficiency. We discuss particle beam dynamics in this structure, demonstrating a method for keeping a beam confined to the waveguide. We also discuss material and fabrication considerations. Since accelerating gradient is limited by optical damage to the structure, the damage threshold of the dielectric is a critical parameter. We experimentally measure the damage threshold of silicon for picosecond pulses in the infrared, and determine that our structure is capable of sustaining an accelerating gradient of 300 MV/m at 1550 nm. Finally, we discuss possibilities for manufacturing these structures using common microfabrication techniques.

  19. Extended crystal defects in perovskite related materials

    NASA Astrophysics Data System (ADS)

    Eibl, O.

    In perovskite related materials grain boundary phenomena exist that differ significantly from bulk properties. In BaTiO3 ceramics these properties have been used to design and fabricate a whole family of devices based on the positive temperature coefficient (PTC) effect, whereas for high-Tc superconductors grain boundary properties have delayed so far applications with large critical currents in the magnet and energy technology. The role of extended defects, particularly of twins, for the anomalous grain growth was investigated. It was found that twinning alone does not trigger anomalous grain growth in BaTiO3 ceramics. Superconducting material relevant for applications in the magnet and energy technology should have critical current densities of 105-106 A/cm2. In truly polycrystalline YBa2Cu3O7 material the critical current density is reduced by several orders of magnitude, i.e. 102-103 A/cm2 at 77 K, due to the presence of grain boundaries. Bi-epitaxially textured material is required and can be produced for power applications yielding critical current densities of 106 A/cm2 at 77 K. Among the high-Tc superconducting materials (Bi, Pb) 2Sr2Ca2Cu3O10+? is the most complicated but also the one with the largest potential for high-Tc superconducting components and devices. High-resolution TEM combined with image simulation was used to image and analyse the structure of the crystal defects. The anisotropy and granular microstructure limits the critical current densities in silver sheathed (Bi, Pb)2Sr2Ca2-Cu3O10+? tapes to about 4.104 A/cm2 at 77 K.

  20. Crystal structure of difenoconazole

    PubMed Central

    Cho, Seonghwa; Kang, Gihaeng; Lee, Sangjin; Kim, Tae Ho

    2014-01-01

    In the title compound difenoconazole [systematic name: 1-({2-[2-chloro-4-(4-chloro­phen­oxy)phen­yl]-4-methyl-1,3-dioxolan-2-yl}meth­yl)-1H-1,2,4-triazole], C19H17Cl2N3O3, the dihedral angle between the planes of the 4-chloro­phenyl and 2-chloro­phenyl rings is 79.34?(9)°, while the dihedral angle between the planes of the triazole ring and the dioxolanyl group is 59.45?(19)°. In the crystal, pairs of C—H?N hydrogen bonds link adjacent mol­ecules, forming dimers with R 2 2(6) loops. In addition, the dimers are linked by C—H?O hydrogen bonds, resulting in a three-dimensional architecture. Disorder was modeled for one C atom of the dioxolanyl group over two sets of sites with an occupancy ratio of 0.566?(17):0.434?(17). PMID:25484812

  1. The Surface Structure of Ground Metal Crystals

    NASA Technical Reports Server (NTRS)

    Boas, W.; Schmid, E.

    1944-01-01

    The changes produced on metallic surfaces as a result of grinding and polishing are not as yet fully understood. Undoubtedly there is some more or less marked change in the crystal structure, at least, in the top layer. Hereby a diffusion of separated crystal particles may be involved, or, on plastic material, the formation of a layer in greatly deformed state, with possible recrystallization in certain conditions. Czochralski verified the existence of such a layer on tin micro-sections by successive observations of the texture after repeated etching; while Thomassen established, roentgenographically by means of the Debye-Scherrer method, the existence of diffused crystal fractions on the surface of ground and polished tin bars, which he had already observed after turning (on the lathe). (Thickness of this layer - 0.07 mm). Whether this layer borders direct on the undamaged base material or whether deformed intermediate layers form the transition, nothing is known. One observation ty Sachs and Shoji simply states that after the turning of an alpha-brass crystal the disturbance starting from the surface, penetrates fairly deep (approx. 1 mm) into the crystal (proof by recrystallization at 750 C).

  2. Crystal structure of guggulsterone Z

    SciTech Connect

    Gupta, V. K., E-mail: vivek_gupta2k2@hotmail.com; Bandhoria, P. [University of Jammu, Post Graduate Department of Physics (India); Gupta, B. D.; Gupta, K. K. [Regional Research Laboratory (India)

    2006-03-15

    The crystal structure of the title compound (4,17(20)-trans-pregnadiene-3,16-dione, C{sub 21}H{sub 28}O{sub 2}) has been determined by direct methods using single-crystal X-ray diffraction data. The compound crystallizes into the orthorhombic space group P2{sub 1}2{sub 1}2{sub 1} with the unit cell parameters a = 7.908(2) A, b = 13.611(3) A, c = 16.309(4) A, and Z = 4. The structure has been refined to R = 0.058 for 3667 observed reflections. The bond distances and angles are in good agreement with guggulsterone E and other related steroid molecules. Ring A exists in the distorted sofa conformation, while rings B and C adopt the distorted chair conformation. Five-membered ring D is intermediate between the half-chair and envelope conformations. The A/B ring junction is quasi-trans, while ring systems B/C and C/D are trans fused about the C(8)-C(9) and C(13)-C(14) bonds, respectively. The steroid nucleus has a small twist, as shown by the C(19)-C(10)...C(13)-C(18) pseudo-torsion angle of 7.2{sup o}. The crystal structure is stabilized by intra-and intermolecular C-H...O hydrogen bonds.

  3. Bioinspired structural materials

    NASA Astrophysics Data System (ADS)

    Wegst, Ulrike G. K.; Bai, Hao; Saiz, Eduardo; Tomsia, Antoni P.; Ritchie, Robert O.

    2015-01-01

    Natural structural materials are built at ambient temperature from a fairly limited selection of components. They usually comprise hard and soft phases arranged in complex hierarchical architectures, with characteristic dimensions spanning from the nanoscale to the macroscale. The resulting materials are lightweight and often display unique combinations of strength and toughness, but have proven difficult to mimic synthetically. Here, we review the common design motifs of a range of natural structural materials, and discuss the difficulties associated with the design and fabrication of synthetic structures that mimic the structural and mechanical characteristics of their natural counterparts.

  4. Dusty Plasma Crystals: Structure and Phase Transitions

    Microsoft Academic Search

    Martin Lampe; Glenn Joyce; Gurudas Ganguli

    2003-01-01

    Dust clouds residing above a discharge electrode are subject to ions streaming at about the ion sound speed. At high pressure, the dust grains self-organize into crystal structures. We use analytic theory and simulations to show that the basic unit of crystal structure is a rigid string of grains aligned with the ion flow, that several quite different crystal structures

  5. Three-Dimensional Photonic Crystal Laser-Driven Accelerator Structures

    SciTech Connect

    Cowan, B.; /SLAC

    2006-09-07

    We discuss simulated photonic crystal structure designs for laser-driven particle acceleration, focusing on three-dimensional planar structures based on the so-called ''woodpile'' lattice. We describe guiding of a speed-of-light accelerating mode by a defect in the photonic crystal lattice and discuss the properties of this mode, including particle beam dynamics and potential coupling methods for the structure. We also discuss possible materials and power sources for this structure and their effects on performance parameters, as well as possible manufacturing techniques and the required tolerances. In addition we describe the computational technique and possible improvements in numerical modeling that would aid development of photonic crystal structures.

  6. Real Time Crystal Axis Measurements Of Semiconductor Materials

    NASA Astrophysics Data System (ADS)

    Weiser, Sidney

    1989-12-01

    Since 1912 X-ray diffraction has been the principal method for determining the crystal axis orientation of materials. This test is generally time consuming and must be done in a shielded location. A new real time method has been developed using a rapidly scanned laser beam to analyze the surface morphology of the crystal. By relating the minute facets in the surface to the underlying lattice structure, the crystal axis orientation can be quantitatively determined. The laser beam rapidly rotates about the axis of the instrument projecting a narrow beam at a small point on the surface of the crystal. This scan illuminates the crystal from all azimuth angles while the angle of incidence is varied in successive incre-ments. The laser light reflected from the facets is detected by a centrally located sensor and correlated with a precise clock signal to determine its angular position. The accumulated data is then processed by appropriate algorithms to determine the crystal axis orientation. Then with the aid of individual solid geometry algo-rithms, the deviation of the crystal axis is calculated. This is accomplished in one second and the results are displayed on the monitor in degrees and tenths of a degree. The laser scanner is fully controlled by a computer which is also used to reduce the raw data. The data display is presented on the monitor screen in sufficient detail to determine subtle differences in crystal structure and orientation. Measurements have been made on face centered cubic single crystals of semiconductor materials such as gallium arsenide, cadmium telluride and silicon in 1,0,0; 1,1,0; and 1,1,1 orientations.

  7. American Mineralogist Crystal Structure Database

    NSDL National Science Digital Library

    R. T. Downs

    This database provides access to information on every crystal structure published in the American Mineralogist, the Canadian Mineralogist, European Journal of Mineralogy, and Physics and Chemistry of Minerals, as well as selected datasets from other journals. The data are searchable by mineral name, author, chemistry, cell parameters and symmetry, diffraction pattern, and a general search. There are also lists of minerals represented in the database and authors of publications cited.

  8. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Loewy, R.; Wiberley, S. E.

    1986-01-01

    Overall emphasis is on basic long-term research in the following categories: constituent materials, composite materials, generic structural elements, processing science technology; and maintaining long-term structural integrity. Research in basic composition, characteristics, and processing science of composite materials and their constituents is balanced against the mechanics, conceptual design, fabrication, and testing of generic structural elements typical of aerospace vehicles so as to encourage the discovery of unusual solutions to present and future problems. Detailed descriptions of the progress achieved in the various component parts of this comprehensive program are presented.

  9. Composite structural materials. [aircraft structures

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1980-01-01

    The use of filamentary composite materials in the design and construction of primary aircraft structures is considered with emphasis on efforts to develop advanced technology in the areas of physical properties, structural concepts and analysis, manufacturing, and reliability and life prediction. The redesign of a main spar/rib region on the Boeing 727 elevator near its actuator attachment point is discussed. A composite fabrication and test facility is described as well as the use of minicomputers for computer aided design. Other topics covered include (1) advanced structural analysis methids for composites; (2) ultrasonic nondestructive testing of composite structures; (3) optimum combination of hardeners in the cure of epoxy; (4) fatigue in composite materials; (5) resin matrix characterization and properties; (6) postbuckling analysis of curved laminate composite panels; and (7) acoustic emission testing of composite tensile specimens.

  10. Crystal structure, superconductivity and magnetism of the quasi-2D heavy fermion materials CeTIn[sub 5] (T = Co, Rh, Ir).

    SciTech Connect

    Sarrao, John L.,; Pagliuso, P. J. (Pascoal J.); Moreno, N. O.; Thompson, J. D. (Joe David); Fisk, Zachary; Moshopoulou, E. G.

    2001-01-01

    The crystal structure of the recently discovered heavy-fermion (HF) superconductor CeCoIn{sub 5} (T{sub c} = 2.3 K) has been determined by high-resolution neutron powder diffraction. It is tetragonal (space group P4/mmm), with lattice parameters a = 4.61292(9) {angstrom} and c = 7.5513(2) {angstrom} at ambient conditions. Whereas CeCoIn{sub 5} is isostructural with the HF aniferromagnet CeRhIn{sub 5} and the HF superconductor CeIrIn{sub 5}, its cell constants and its only variable positional parameter, zIn2, differ significantly from the corresponding ones of CeRhIn{sub 5} and CeIrIn{sub 5}. As a result, the distortions of the cuboctahedron [CeIn{sub 3}], which is the key structural unit in all three materials, are different in CeCoIn{sub 5} from the ones in CeRhIn{sub 5} and CeIrIn{sub 5}. The compounds CeCoIn{sub 5} and CeIrIn{sub 5}, which contain the most distorted (in one or another way) [CeIn{sub 3}] cuboctahedra exhibit superconductivity at ambient pressure below 2.3 K and 0.4 K, respectively. On the other hand, CeRhIn{sub 5}, in which [CeIn{sub 3}] cuboctahedra are the less distorted, and the cubic HF CeIn{sub 3} are antiferromagnets at ambient pressure with T{sub N} = 3.8 K and 10 K respectively; they become superconductors under pressure of 16 kbar and 25 kbar with T{sub c} = 2.1 and 0.2 K respectively.

  11. The structural consequences of calcium crystal deposition.

    PubMed

    Durcan, Laura; Bolster, Ferdia; Kavanagh, Eoin C; McCarthy, Geraldine M

    2014-05-01

    Calcium pyrophosphate dihydrate and basic calcium phosphate (BCP) crystals are the most common calcium-containing crystals associated with rheumatic disease. Clinical manifestations of calcium crystal deposition include acute or chronic inflammatory and degenerative arthritides and certain forms of periarthritis. The intra-articular presence of BCP crystals correlates with the degree of radiographic degeneration. Calcium crystal deposition contributes directly to joint degeneration. Vascular calcification is caused by the deposition of calcium hydroxyapatite crystals in the arterial intima. These deposits may contribute to local inflammation and promote further calcification, thus aggravating the atherosclerotic process. Calcium crystal deposition results in substantial structural consequence in humans. PMID:24703349

  12. Novel Microstructures for Polymer-Liquid Crystal Composite Materials

    NASA Technical Reports Server (NTRS)

    Magda, Jules J.

    2004-01-01

    There are a number of interface-dominated composite materials that contain a liquid crystalline (LC) phase in intimate contact with an isotropic phase. For example, polymer- dispersed liquid crystals, used in the fabrication of windows with switchable transparency, consist of micron size LC droplets dispersed in an isotropic polymer matrix. Many other types of liquid crystal composite materials can be envisioned that might have outstanding optical properties that could be exploited in novel chemical sensors, optical switches, and computer displays. This research project was based on the premise that many of these potentially useful LC composite materials can only be fabricated under microgravity conditions where gravity driven flows are absent. In the ground-based research described below, we have focused on a new class of LC composites that we call thermotropic- lyotropic liquid crystal systems (TLLCs). TLLCs consist of nanosize droplets of water dispersed in an LC matrix, with surfactants at the interface that stabilize the structure. By varying the type of surfactant one can access almost an infinite variety of unusual LC composite microstructures. Due to the importance of the interface in these types of systems, we have also developed molecular simulation models for liquid crystals at interfaces, and made some of the first measurements of the interfacial tension between liquid crystals and water.

  13. Open-Structured Materials: Skutterudites and Clathrates

    NASA Astrophysics Data System (ADS)

    Nolas, G. S.; Lin, X.; Martin, J.; Beekman, M.; Wang, H.

    2009-07-01

    There are a large number of inorganic compounds with open-framework structures that entrap atoms or molecules within the lattice. Of these, the skutterudites and type I clathrates have gained the greatest attention from the perspective of thermoelectric applications. The crystal structure of these materials can be considered as being open in the sense that they possess voids whereby interstitially placed atoms are bounded loosely, thereby creating localized disorder in an otherwise well-ordered, covalently bonded lattice. The optimum situation occurs if the intrinsic mobility is relatively high due to the well-ordered, periodic structure of the crystal framework while the phonons are scattered by localized disorder. Substantial experimental and theoretical research has been devoted to these two material systems over the past decade. This effort has shown that the physical properties are directly related to their unique crystal structures, as well as the different compositions that can be synthesized in order to modify these physical properties.

  14. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1982-01-01

    The promise of filamentary composite materials, whose development may be considered as entering its second generation, continues to generate intense interest and applications activity. Fiber reinforced composite materials offer substantially improved performance and potentially lower costs for aerospace hardware. Much progress has been achieved since the initial developments in the mid 1960's. Rather limited applications to primary aircraft structure have been made, however, mainly in a material-substitution mode on military aircraft, except for a few experiments currently underway on large passenger airplanes in commercial operation. To fulfill the promise of composite materials completely requires a strong technology base. NASA and AFOSR recognize the present state of the art to be such that to fully exploit composites in sophisticated aerospace structures, the technology base must be improved. This, in turn, calls for expanding fundamental knowledge and the means by which it can be successfully applied in design and manufacture.

  15. Liquid crystal materials and tunable devices for optical communications

    Microsoft Academic Search

    Fang Du

    2005-01-01

    In this dissertation, liquid crystal materials and devices are investigated in meeting the challenges for photonics and communications applications. The first part deals with polymer-stabilized liquid crystal (PSLC) materials and devices. Three polymer-stabilized liquid crystal systems are developed for optical communications. The second part reports the experimental investigation of a novel liquid-crystal-infiltrated photonic crystal fiber (PCF) and explores its applications

  16. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1979-01-01

    A multifaceted program is described in which aeronautical, mechanical, and materials engineers interact to develop composite aircraft structures. Topics covered include: (1) the design of an advanced composite elevator and a proposed spar and rib assembly; (2) optimizing fiber orientation in the vicinity of heavily loaded joints; (3) failure mechanisms and delamination; (4) the construction of an ultralight sailplane; (5) computer-aided design; finite element analysis programs, preprocessor development, and array preprocessor for SPAR; (6) advanced analysis methods for composite structures; (7) ultrasonic nondestructive testing; (8) physical properties of epoxy resins and composites; (9) fatigue in composite materials, and (10) transverse thermal expansion of carbon/epoxy composites.

  17. Structural materials for NASP

    NASA Astrophysics Data System (ADS)

    Ronald, Terence M. F.

    1991-12-01

    Structural materials for the NASP X-30 experimental vehicle are briefly reviewed including titanium alloys, titanium-based metal-matrix composites, carbon-carbon composites, ceramic-matrix composites, and copper-matrix composites. Areas of application of these materials include the airframe where these materials would be used as lightweight skin panels for honeycomb-core, truss-core, or integrally stiffened thin sheet configuration; and the engine, where they would be used in the hot gas path of the ramjet/scramjet, and in the inlet and nozzle areas.

  18. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1982-01-01

    Research in the basic composition, characteristics, and processng science of composite materials and their constituents is balanced against the mechanics, conceptual design, fabrication, and testing of generic structural elements typical of aerospace vehicles so as to encourage the discovery of unusual solutions to problems. Detailed descriptions of the progress achieved in the various component parts of his program are presented.

  19. I. MATERIALS PREPARATION AND PROPERTIES. Section I. 1 : Crystal Growth.

    E-print Network

    Paris-Sud XI, Université de

    I. MATERIALS PREPARATION AND PROPERTIES. Section I. 1 : Crystal Growth. THE MELT-GROWTH of a preliminary LEC growth investigation. The charac- terization of the LEC crystals involves a survey of the main crystals. The growth of any large single crystal semiconductor with predetermined properties is an ultimate

  20. Beyond crystals: the dialectic of materials and information

    PubMed Central

    Cartwright, Julyan H. E.; Mackay, Alan L.

    2012-01-01

    We argue for a convergence of crystallography, materials science and biology, that will come about through asking materials questions about biology and biological questions about materials, illuminated by considerations of information. The complex structures now being studied in biology and produced in nanotechnology have outstripped the framework of classical crystallography, and a variety of organizing concepts are now taking shape into a more modern and dynamic science of structure, form and function. Absolute stability and equilibrium are replaced by metastable structures existing in a flux of energy-carrying information and moving within an energy landscape of complex topology. Structures give place to processes and processes to systems. The fundamental level is that of atoms. As smaller and smaller groups of atoms are used for their physical properties, quantum effects become important; already we see quantum computation taking shape. Concepts move towards those in life with the emergence of specifically informational structures. We now see the possibility of the artificial construction of a synthetic living system, different from biological life, but having many or all of the same properties. Interactions are essentially nonlinear and collective. Structures begin to have an evolutionary history with episodes of symbiosis. Underlying all the structures are constraints of time and space. Through hierarchization, a more general principle than the periodicity of crystals, structures may be found within structures on different scales. We must integrate unifying concepts from dynamical systems and information theory to form a coherent language and science of shape and structure beyond crystals. To this end, we discuss the idea of categorizing structures based on information according to the algorithmic complexity of their assembly. PMID:22615461

  1. Portlandite crystal: Bulk, bilayer, and monolayer structures

    NASA Astrophysics Data System (ADS)

    Aierken, Y.; Sahin, H.; Iyikanat, F.; Horzum, S.; Suslu, A.; Chen, B.; Senger, R. T.; Tongay, S.; Peeters, F. M.

    2015-06-01

    Ca(OH)2 crystals, well known as portlandite, are grown in layered form, and we found that they can be exfoliated on different substrates. We performed first principles calculations to investigate the structural, electronic, vibrational, and mechanical properties of bulk, bilayer, and monolayer structures of this material. Different from other lamellar structures such as graphite and transition-metal dichalcogenides, intralayer bonding in Ca(OH)2 is mainly ionic, while the interlayer interaction remains a weak dispersion-type force. Unlike well-known transition-metal dichalcogenides that exhibit an indirect-to-direct band gap crossover when going from bulk to a single layer, Ca(OH)2 is a direct band gap semiconductor independent of the number layers. The in-plane Young's modulus and the in-plane shear modulus of monolayer Ca(OH)2 are predicted to be quite low while the in-plane Poisson ratio is larger in comparison to those in the monolayer of ionic crystal BN. We measured the Raman spectrum of bulk Ca(OH)2 and identified the high-frequency OH stretching mode A1 g at 3620 cm-1 . In this study, bilayer and monolayer portlandite [Ca(OH)2 ] are predicted to be stable and their characteristics are analyzed in detail. Our results can guide further research on ultrathin hydroxites.

  2. Crystal structure analysis of intermetallic compounds

    NASA Technical Reports Server (NTRS)

    Conner, R. A., Jr.; Downey, J. W.; Dwight, A. E.

    1968-01-01

    Study concerns crystal structures and lattice parameters for a number of new intermetallic compounds. Crystal structure data have been collected on equiatomic compounds, formed between an element of the Sc, Ti, V, or Cr group and an element of the Co or Ni group. The data, obtained by conventional methods, are presented in an easily usable tabular form.

  3. 4.1 Photonic Crystals Photonic crystals are materials that interact very strongly with light. These crystals can

    E-print Network

    Chapter 4 Results 4.1 Photonic Crystals Photonic crystals are materials that interact very strongly beforehand what the best filling is. The class of known photonic crystals containing a full bandgap can cubic (sc) or face centered cubic (fcc), etc. Some photonic crystals can be created by mak

  4. Concrete Materials and Structures

    Microsoft Academic Search

    Wilby

    1991-01-01

    Concrete Materials and Structures provides one of the most comprehensive treatments on the topic of concrete engineering. The author covers a gamut of concrete subjects ranging from concrete mix design, basic reinforced concrete theory, prestressed concrete, shell roofs, and two-way slabs-including a through presentation of Hillerborg`s strip method. Prior to Wilby`s book, the scope of these topics would require at

  5. Nanomedicine crystals-inspired optoelectronic device materials and processing

    NASA Astrophysics Data System (ADS)

    Fang, Yan; Wang, Fangzhang; Wu, Rong

    2012-02-01

    Aim: Organic, biological materials and soft matters with optoelectronic donors and acceptors are postulated to be novel optoelectronic device materials. Methods: Molecular self-assemblies of nanomedicine crystals are employed by inelastic electron tunneling interaction force, which is a quantum force to make basic units of organic, biological and soft matter with optoelectronic donors and acceptors to be enlarged from nanometers to micrometers on silicon chips. Results: Self-assembled topographic structures and corresponding conducting with kondo effects and photoluminescence properties of self-assembled nanomedicine crystal building blocks are demonstrated by conducting atomic force microscopy (C-AFM) images and current-voltage curves, and laser micro- photoluminescence (PL) spectra. By contrast to top-down processing, the bottom-up processing of molecular self-assembly is low cost on large scale industrial manufacturing. Conclusion: The self-assembled nanomedicine crystal building blocks with optoelectronic donors and acceptors are candidates of novel optoelectronic device materials to be in the emerging discipline of information technology (IT) in its broadest sense, i.e. bioelectronics & biosensors, optoelectronic devices, data storage devices; simple to complex quantum entanglements and superposition for quantum bits computing, a novel strategy for 2020 IT and beyond.

  6. Nanomedicine crystals-inspired optoelectronic device materials and processing

    NASA Astrophysics Data System (ADS)

    Fang, Yan; Wang, Fangzhang; Wu, Rong

    2011-11-01

    Aim: Organic, biological materials and soft matters with optoelectronic donors and acceptors are postulated to be novel optoelectronic device materials. Methods: Molecular self-assemblies of nanomedicine crystals are employed by inelastic electron tunneling interaction force, which is a quantum force to make basic units of organic, biological and soft matter with optoelectronic donors and acceptors to be enlarged from nanometers to micrometers on silicon chips. Results: Self-assembled topographic structures and corresponding conducting with kondo effects and photoluminescence properties of self-assembled nanomedicine crystal building blocks are demonstrated by conducting atomic force microscopy (C-AFM) images and current-voltage curves, and laser micro- photoluminescence (PL) spectra. By contrast to top-down processing, the bottom-up processing of molecular self-assembly is low cost on large scale industrial manufacturing. Conclusion: The self-assembled nanomedicine crystal building blocks with optoelectronic donors and acceptors are candidates of novel optoelectronic device materials to be in the emerging discipline of information technology (IT) in its broadest sense, i.e. bioelectronics & biosensors, optoelectronic devices, data storage devices; simple to complex quantum entanglements and superposition for quantum bits computing, a novel strategy for 2020 IT and beyond.

  7. New crystal structure maps for intermetallic compounds

    Microsoft Academic Search

    Yoshihisa Harada; Masahiko Morinaga; Jun-ichi Saito; Yasuharu Takagi

    1997-01-01

    New crystal structure maps have been proposed on the basis of the 0953-8984\\/9\\/38\\/008\\/img6 molecular orbital calculations of electronic structures. Two electronic parameters have been introduced and employed as new parameters for the classification of crystal structures. One is the bond order and the other is the d-orbital energy level of elements. Both of them change following the position of elements

  8. Defect structures in metallic photonic crystals

    SciTech Connect

    Oezbay, E.; Temelkuran, B. [Department of Physics, Bilkent University, Bilkent, Ankara 06533 (Turkey)] [Department of Physics, Bilkent University, Bilkent, Ankara 06533 (Turkey); Sigalas, M.; Tuttle, G.; Soukoulis, C.M.; Ho, K.M. [Ames Laboratory and Microelectronics Research Center, Iowa State University, Ames, Iowa 50011 (United States)] [Ames Laboratory and Microelectronics Research Center, Iowa State University, Ames, Iowa 50011 (United States)

    1996-12-01

    We have investigated metallic photonic crystals built around a layer-by-layer geometry. Two different crystal structures (face-centered-tetragonal and tetragonal) were built and their properties were compared. We obtained rejection rates of 7{endash}8 dB per layer from both metallic crystals. Defect modes created by removing rods resulted in high peak transmission (80{percent}), and high quality factors (1740). Our measurements were in good agreement with theoretical simulations. {copyright} {ital 1996 American Institute of Physics.}

  9. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Loewy, Robert G.; Wiberley, Stephen E.

    1987-01-01

    The development and application of composite materials to aerospace vehicle structures which began in the mid 1960's has now progressed to the point where what can be considered entire airframes are being designed and built using composites. Issues related to the fabrication of non-resin matrix composites and the micro, mezzo and macromechanics of thermoplastic and metal matrix composites are emphasized. Several research efforts are presented. They are entitled: (1) The effects of chemical vapor deposition and thermal treatments on the properties of pitch-based carbon fiber; (2) Inelastic deformation of metal matrix laminates; (3) Analysis of fatigue damage in fibrous MMC laminates; (4) Delamination fracture toughness in thermoplastic matrix composites; (5) Numerical investigation of the microhardness of composite fracture; and (6) General beam theory for composite structures.

  10. Crystal structure refinement from electron diffraction data

    Microsoft Academic Search

    A. P. Dudka; A. S. Avilov; G. G. Lepeshov

    2008-01-01

    A procedure of crystal structure refinement from electron diffraction data is described. The electron diffraction data on polycrystalline films are processed taking into account possible overlap of reflections and two-beam interaction. The diffraction from individual single crystals in an electron microscope equipped with a precession attachment is described using the Bloch-wave method, which takes into account multibeam scattering, and a

  11. Method of making macrocrystalline or single crystal semiconductor material

    NASA Technical Reports Server (NTRS)

    Shlichta, P. J. (inventor); Holliday, R. J. (inventor)

    1986-01-01

    A macrocrystalline or single crystal semiconductive material is formed from a primary substrate including a single crystal or several very large crystals of a relatively low melting material. This primary substrate is deposited on a base such as steel or ceramic, and it may be formed from such metals as zinc, cadmium, germanium, aluminum, tin, lead, copper, brass, magnesium silicide, or magnesium stannide. These materials generally have a melting point below about 1000 C and form on the base crystals the size of fingernails or greater. The primary substrate has an epitaxial relationship with a subsequently applied layer of material, and because of this epitaxial relationship, the material deposited on the primary substrate will have essentially the same crystal size as the crystals in the primary substrate. If required, successive layers are formed, each of a material which has an epitaxial relationship with the previously deposited layer, until a layer is formed which has an epitaxial relationship with the semiconductive material. This layer is referred to as the epitaxial substrate, and its crystals serve as sites for the growth of large crystals of semiconductive material. The primary substrate is passivated to remove or otherwise convert it into a stable or nonreactive state prior to deposition of the seconductive material.

  12. crystal: growth, crystal structure perfection, piezoelectric, and acoustic properties

    NASA Astrophysics Data System (ADS)

    Roshchupkin, Dmitry; Ortega, Luc; Plotitcyna, Olga; Irzhak, Dmitry; Emelin, Evgenii; Fahrtdinov, Rashid; Alenkov, Vladimir; Buzanov, Oleg

    2014-09-01

    A five-component crystal of lanthanum-gallium silicate group La3Ga5.3Ta0.5Al0.2O14 (LGTA) was grown by the Czochralski method. The LGTA crystal possesses unique thermal properties and substitution of Al for Ga in the unit cell leads to a substantial increase of electrical resistance at high temperatures. The unit cell parameters of LGTA were determined by powder diffraction. X-ray topography was used to study the crystal structure perfection: the growth banding normal to the growth axis were visualized. The independent piezoelectric constants d 11 and d 14 were measured by X-ray diffraction in the Bragg and Laue geometries. Excitation and propagation of surface acoustic waves were studied by the double-crystal X-ray diffraction at the BESSY II synchrotron radiation source. The analysis of the diffraction spectra of acoustically modulated crystals permitted the determination of the velocity of acoustic wave propagation and the power flow angles in different acoustic cuts of the LGTA crystal.

  13. Crystal Structure and Orientation in Thin Films

    Microsoft Academic Search

    G. I. Finch; A. G. Quarrell

    1933-01-01

    IN crystal growth, the well-known phenomenon of pseudomorphism extends to all three dimensions. Recently we have found that thin films of aluminium on platinum, of zinc oxide on zinc and of magnesium oxide on magnesium possess abnormal crystal structures. For example, aluminium, normally of face-centred cubic structure (a = 4.05 A.), when deposited as a sufficiently thin layer on face-centred

  14. Application of novel material in crystal accelerator concepts

    Microsoft Academic Search

    B. Newberger; T. Tajima; F. R. Huson; W. Mackay; B. C. Covington; J. R. Payne; Z. G. Zou; N. K. Mahale; S. Ohnuma

    1989-01-01

    Materials which incorporate regular macroscopic features superposed on the underlying crystal lattice are of potential interest in connection with application to crystal accelerators and coherent radiation sources. The authors have begun an investigation of one such material, porous Si, in which pores of radii up to a few tens of lattice spacings are etched through finite volumes of a single

  15. Novel electromagnetic materials from functionalized structures

    NASA Astrophysics Data System (ADS)

    Xiao, Xiao

    Materials, exhibiting the novel electromagnetic responses those may not be found in nature, have the potential to manipulate the electromagnetic field passing through them. Consequently, these materials promise a number of applications, such as highly sensitive sensor, superlenses, high-gain antennas and electromagnetic wave cloaking. In the literature we would investigate various electromagnetic materials composed from functionalized structures (components). The novel electromagnetic materials can be photonic crystals, which are composed of the periodic dielectric or metallic structures. The propagation of the electromagnetic wave in photonic crystals is affected in the same way as the electrons propagating in the periodic potential in solid. We demonstrated that the photonic crystals can be used as a tool to tune the birefringence of the electromagnetic field. Metamaterials, which are composed of the artificial structures exhibiting strong local resonances, are also a kind of novel electromagnetic materials. The strong local resonance can squeeze the wavelength of the incoming electromagnetic field to the subwavelength region (i.e. superlenses) and revise the effective electromagnetic response of the materials (i.e. the negative indexes). For metamaterials we focus on the Plasmonic metamaterials in the thesis: we would show that these materials could be used to guide electromagnetic wave or introduce various kinds of extraordinary transmissions, both of which, of course, are achieved at subwavelength region. Moreover, the novel electromagnetic materials can be even the topological insulators, whose non-trivial electronic surface states can have extraordinary responses under the electromagnetic field. These non-trivial quantum hall surface states can introduce the mode conversion between different electromagnetic modes on the surfaces of the topological insulators and thus modify the propagation properties of the electromagnetic field through them. We would demonstrate that the non-trivial surface states of the topological insulators could modify the coherence of the thermal radiation from them.

  16. Effect of Crystal Growth Direction on Domain Structure of Mn-Doped (Na,K)NbO3 Crystal

    NASA Astrophysics Data System (ADS)

    Tsuchida, Kohei; Kakimoto, Ken-ichi; Kagomiya, Isao

    2013-09-01

    Single crystals of (Na0.55K0.45)(Nb0.995Mn0.005)O3 have been grown by a floating zone method in N2 and decompression atmosphere to avoid alkaline metal volatilization on the SrTiO3 material base. The variation of their ferroelectric domain structure and the chemical composition of the grown crystal in the growth direction were evaluated. In the crystal grown in N2 atmosphere, the Na and K are not distributed homogeneously. In addition, the phase transition temperature TC and TO-T showed different values between the grown crystal and raw material. By using laser scanning confocal microscope, the domain structures of the grown crystal revealed random patterns in the initial growth stage and lamellar patterns in the progressing crystal growth. In decompression atmosphere, the TC and TO-T values of the grown crystal were similar to those of the raw material and the domain structures showed a constant domain size. The electrical property of the crystal became stable and the domain structure was easily switched against applied electrical field because the oriented lamellar domain was created during cooling of the crystal.

  17. Methods of using structures including catalytic materials disposed within porous zeolite materials to synthesize hydrocarbons

    DOEpatents

    Rollins, Harry W. (Idaho Falls, ID); Petkovic, Lucia M. (Idaho Falls, ID); Ginosar, Daniel M. (Idaho Falls, ID)

    2011-02-01

    Catalytic structures include a catalytic material disposed within a zeolite material. The catalytic material may be capable of catalyzing a formation of methanol from carbon monoxide and/or carbon dioxide, and the zeolite material may be capable of catalyzing a formation of hydrocarbon molecules from methanol. The catalytic material may include copper and zinc oxide. The zeolite material may include a first plurality of pores substantially defined by a crystal structure of the zeolite material and a second plurality of pores dispersed throughout the zeolite material. Systems for synthesizing hydrocarbon molecules also include catalytic structures. Methods for synthesizing hydrocarbon molecules include contacting hydrogen and at least one of carbon monoxide and carbon dioxide with such catalytic structures. Catalytic structures are fabricated by forming a zeolite material at least partially around a template structure, removing the template structure, and introducing a catalytic material into the zeolite material.

  18. Structures of cyano-biphenyl liquid crystals

    NASA Technical Reports Server (NTRS)

    Chu, Yuan-Chao; Tsang, Tung; Rahimzadeh, E.; Yin, L.

    1989-01-01

    The structures of p-alkyl- p'-cyano- bicyclohexanes, C(n)H(2n+1) (C6H10)(C6H10) CN (n-CCH), and p-alkyl- p'-cyano- biphenyls, C(n)H(2n+1) (C6H4)(C6H4) CN (n-CBP), were studied. It is convenient to use an x ray image intensification device to search for symmetric x ray diffraction patterns. Despite the similarities in molecular structures of these compounds, very different crystal structures were found. For the smectic phase of 2CCH, the structure is close to rhombohedral with threefold symmetry. In contrast, the structure is close to hexagonal close-packed with two molecules per unit cell for 4CCH. Since intermolecular forces may be quite weak for these liquid crystals systems, it appears that crystal structures change considerably when the alkyl chain length is slightly altered. Different structures were also found in the crystalline phase of n-CBP for n = 6 to 9. For n = 7 to 9, the structures are close to monclinic. The structures are reminiscent of the smectic-A liquid crystal structures with the linear molecules slightly tilted away from the c-axis. In contrast, the structure is quite different for n = 6 with the molecules nearly perpendicular to the c-axis.

  19. Design considerations for a Space Shuttle Main Engine turbine blade made of single crystal material

    NASA Technical Reports Server (NTRS)

    Abdul-Aziz, A.; August, R.; Nagpal, V.

    1993-01-01

    Nonlinear finite-element structural analyses were performed on the first stage high-pressure fuel turbopump blade of the Space Shuttle Main Engine. The analyses examined the structural response and the dynamic characteristics at typical operating conditions. Single crystal material PWA-1480 was considered for the analyses. Structural response and the blade natural frequencies with respect to the crystal orientation were investigated. The analyses were conducted based on typical test stand engine cycle. Influence of combined thermal, aerodynamic, and centrifugal loadings was considered. Results obtained showed that the single crystal secondary orientation effects on the maximum principal stresses are not highly significant.

  20. Surface and bulk acoustic waves in two-dimensional phononic crystal consisting of materials with general anisotropy

    Microsoft Academic Search

    Tsung-Tsong Wu; Zi-Gui Huang; S. Lin

    2004-01-01

    Successful application of photonic crystals has led recently to a rapidly growing interest in the analogous acoustic effects in periodic elastic structures called phononic crystals. This study is aimed at developing a theory for two-dimensional phononic crystal consisting of materials with general anisotropy. Explicit formulations of the plane harmonic bulk wave and the surface wave dispersion relations in such a

  1. Thermoelectric Materials With the Skutterudite Structure: New Results

    NASA Technical Reports Server (NTRS)

    Fleurial, J. -P.; Caillat, T.; Borshchevsky, A.

    1995-01-01

    New experimental findings on semiconductors with the relatively complex 32 atom unit cell skutterudite crystal structure show that these materials possess attractive transport properties and have a good potential for achieving ZT values larger than for state-of- the-art thermoelectric materials. An overview of recent results is provided, and current approaches to experimentally achieving high ZT in skutterudite materials are discussed.

  2. Surface structure of potassium dichromate (KBC) crystals

    NASA Astrophysics Data System (ADS)

    Reedijk, M. F.; Arsic, J.; Kaminski, D.; van Enckevort, W. J. P.; Vlieg, E.

    2003-02-01

    We present a surface X-ray diffraction study of the {0 0 1} faces of potassium dichromate crystals in a humid environment. An etch-resistant layer develops in such an environment, which prevents the crystal from etching in a low-solubility solution. This layer is shown to be amorphous and is likely to be permeable for water molecules. The interface between the crystal and the amorphous layer is atomically flat. The crystal surface is not reconstructed, showing a potassium termination. The atomic structure of the surface is influenced by the relative humidity (RH), at 40% RH the top layer of molecules is expanded while at 100% RH these molecules are compressed. A first indication is given of a structural difference between the (0 0 1) and ( 0 0 1¯) faces, which is relevant for understanding the hypomorphism exhibited by this system.

  3. Crystal structure refinement from electron diffraction data

    Microsoft Academic Search

    A. P. Dudka; A. S. Avilov; G. G. Lepeshov

    2008-01-01

    A procedure of crystal structure refinement from electron diffraction data is described. The electron diffraction data on\\u000a polycrystalline films are processed taking into account possible overlap of reflections and two-beam interaction. The diffraction\\u000a from individual single crystals in an electron microscope equipped with a precession attachment is described using the Bloch-wave\\u000a method, which takes into account multibeam scattering, and a

  4. Specific features of quartz crystals lamellar structure

    Microsoft Academic Search

    N. M. Bauer; A. P. Pogrebnyak; S. N. Abdrafikov; N. A. Mamaev; B. V. Shulgin

    1995-01-01

    This report gives results of experimental investigations of the structural Al distribution in quartz crystals grown on seeds making desired angles with the face {101¯0} (nonsingular faces (NF) of the zone [0001]). It has previously been shown that regeneration growth pyramids of these crystals possess a stepped growth surface formed by faces {1¯120} and {101¯0}. Moreover, certain relationships between the

  5. Study on a Photonic Crystal Hydrogel Material for Chemical Sensing

    NASA Astrophysics Data System (ADS)

    Xu, Jia-Yu; Yan, Chun-Xiao; Hu, Xiao-Chun; Liu, Chao; Tang, Hua-Min; Zhou, Chao-Hua; Xue, Fei

    2014-01-01

    There is intense interest in the applications of photonic crystal hydrogel materials for the detection of glucose, metal ions, organophosphates and so on. In this paper, monodisperse polystyrene spheres with diameters between 100 440 nm were synthesized by emulsion polymerization. Highly charged polystyrene spheres readily self-assembled into crystalline colloidal array because of electrostatic interactions. Photonic crystal hydrogel materials were formed by polymerization of acrylamide hydrogel around the crystalline colloidal arrays of polystyrene spheres. After chemical modification of hydrogel backbone with carboxyl groups, our photonic crystals hydrogel materials are demonstrated to be excellent in response to pH and ionic strength changes.

  6. STRUCTURAL ENGINEERING, MECHANICS AND MATERIALS

    E-print Network

    Wang, Yuhang

    in structural analysis and design, behavior of structural systems, earthquake engineering, engineering science solutions to civil engineering problems of national and international importance. RESEARCH AREAS · Auto Systems · Reliable Engineering Computing · Risk Analysis · Seismic Hazard Mitigation · Smart Materials

  7. Chromonic liquid crystals: properties and applications as functional materials.

    PubMed

    Tam-Chang, Suk-Wah; Huang, Liming

    2008-05-01

    Chromonic liquid crystals (or chromonics) are formed by the self-organization of aromatic compounds with ionic or hydrophilic groups in aqueous solutions. This review summarizes the research on chromonic liquid crystals in the last two decades. The research embraced the studies of commercially available chromonic dyes and drugs, the syntheses and investigations of molecularly designed mesogens, the invention of novel processes for aligning chromonic liquid crystals, and the development of new applications as functional materials and biosensors. PMID:18536789

  8. Optics of magnetic photonic crystals with mu-negative materials

    NASA Astrophysics Data System (ADS)

    Kumar, N.; Thapa, K. B.; Janma, Ram; Pandey, G. N.; Reena

    2013-06-01

    In this paper, we have made an analysis of the optics of magnetic photonic crystals having mu-negative materials. We consider the magnetic photonic crystal with different values of the magnetic permeability of the materials (PIM). Such materials will be affected by the applied magnetic field and can also exhibit the properties of superconducting materials. We infer that PhC with MNM and PIM materials can be used as tunable devices by choosing proper thickness, damping factor, and mu-value of the PIM.

  9. Crystal Structure Representations for Machine Learning Models of Formation Energies

    E-print Network

    Faber, Felix; von Lilienfeld, O Anatole; Armiento, Rickard

    2015-01-01

    We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a Coulomb matrix representation of the molecule. We consider three ways to generalize such representations to periodic systems: (i) a matrix where each element is related to the Ewald sum of the electrostatic interaction between two different atoms in the unit cell repeated over the lattice; (ii) an extended Coulomb-like matrix that takes into account a number of neighboring unit cells; and (iii) an Ansatz that mimics the periodicity and the basic features of the elements in the Ewald sum matrix by using a sine function of the crystal coordinates of the atoms. The representations are compared for a Laplacian kernel with Manhattan norm, trained to reproduce formation energies using a data set of 3938 crystal structures obtained from the Materials Project. For training sets consi...

  10. Crystal structure of anagyrine perchlorate.

    PubMed

    Turgunov, Kambarali K; Rakhimov, Shukhrat B; Vinogradova, Valentina I; Tashkhodjaev, Bakhodir

    2015-05-01

    The title mol-ecular salt, C15H21N2O(+)·ClO4 (-), crystallizes with four cations (A, B, C and D) and four anions in the chiral unit cell (space group P21). The alkaloid was isolated from the aerial parts of Genista Hispanica collected in the Samarkand region of Uzbekistan. Each cation is protonated at the N atom that bridges the alkaloid rings C and D. In each cation, ring A is almost planar and ring B adops a sofa conformation with the methyl-ene group bridging to the C ring as the flap. Rings C and D adopt chair conformations with a cis ring junction in all four cations. In the crystal, A+B and C+D dimeric pairs linked by pairs of N-H?O hydrogen bonds are observed, which generate R 2 (2)(16) loops in each case. The dimers are consolidated by weak aromatic ?-? stacking inter-actions between the A rings [centroid-centroid distances = 3.913?(3) and 3.915?(3)?Å]. PMID:25995939

  11. Method and apparatus for nucleating the crystallization of undercooled materials

    DOEpatents

    Benson, David K. (Golden, CO); Barret, Peter F. (Peterbourgh, CA)

    1989-01-01

    A method of storing and controlling a release of latent heat of transition of a phase-change material is disclosed. The method comprises trapping a crystallite of the material between two solid objects and retaining it there under high pressure by applying a force to press the two solid objects tightly together. A crystallite of the material is exposed to a quantity of the material that is in a supercooled condition to nucleate the crystallization of the supercooled material.

  12. Synthesis, crystal growth, structural, thermal, optical and mechanical properties of solution grown 4-methylpyridinium 4-hydroxybenzoate single crystal.

    PubMed

    Sudhahar, S; Krishna Kumar, M; Sornamurthy, B M; Mohan Kumar, R

    2014-01-24

    Organic nonlinear optical material, 4-methylpyridinium 4-hydroxybenzoate (4MPHB) was synthesized and single crystal was grown by slow evaporation solution growth method. Single crystal and powder X-ray diffraction analyses confirm the structure and crystalline perfection of 4MPHB crystal. Infrared, Raman and NMR spectroscopy techniques were used to elucidate the functional groups present in the compound. TG-DTA analysis was carried out in nitrogen atmosphere to study the decomposition stages, endothermic and exothermic reactions. UV-visible and Photoluminescence spectra were recorded for the grown crystal to estimate the transmittance and band gap energy respectively. Linear refractive index, birefringence, and SHG efficiency of the grown crystal were studied. Laser induced surface damage threshold and mechanical properties of grown crystal were studied to assess the suitability of the grown crystals for device applications. PMID:24184578

  13. Crystal structure and chirality of natural floridoside.

    PubMed

    Simon-Colin, Christelle; Michaud, François; Léger, Jean-Michel; Deslandes, Eric

    2003-10-31

    The crystal structure and absolute configuration of natural floridoside (2-O-alpha-D-galactopyranosylglycerol) were determined by single-crystal X-ray diffraction analysis. The space group is orthorhombic P2(1)2(1)2(1) with Z=4, a=4.885(1), b=9.734(1), c=23.886(2) A at 296 +/- 2 K. The structure was solved by a direct method and refined to R=0.0351 from 1914 reflections of Cu Kalpha radiation. PMID:14572727

  14. Spontaneous magnetization below 7.7 K based on an extended 3-D H-bonding network material: synthesis, crystal structure and

    E-print Network

    Gao, Song

    on this class of building block if a reasonable pyridinium derivative is chosen. In this contribution, we report, and the mixture allowed to stand overnight; the 374 mg of micro- crystals formed were filtered off, washed with Me

  15. On calculating the equilibrium structure of molecular crystals.

    SciTech Connect

    Mattsson, Ann Elisabet; Wixom, Ryan R.; Mattsson, Thomas Kjell Rene

    2010-03-01

    The difficulty of calculating the ambient properties of molecular crystals, such as the explosive PETN, has long hampered much needed computational investigations of these materials. One reason for the shortcomings is that the exchange-correlation functionals available for Density Functional Theory (DFT) based calculations do not correctly describe the weak intermolecular van der Waals' forces present in molecular crystals. However, this weak interaction also poses other challenges for the computational schemes used. We will discuss these issues in the context of calculations of lattice constants and structure of PETN with a number of different functionals, and also discuss if these limitations can be circumvented for studies at non-ambient conditions.

  16. Smart materials and aerospace structures

    Microsoft Academic Search

    K. Bandyopadhyay

    1999-01-01

    Starting from the very definition of smart structures and smart materials, this paper addresses the fundamental mechanism of operation of some well known smart materials like piezoelectric ceramic\\/polymer, electrostrictive ceramic, magnetostrictive alloy, shape memory alloy, electroheological fluid, magnetoheological fluid, optical fibers and so on. It also describes briefly the working principles of the actuators and sensor based upon these materials.

  17. Relationships between crystal structure and magnetic properties in Nd 2 Fe 14 B

    Microsoft Academic Search

    Jan F. Herbst; John J. Croat; Frederick E. Pinkerton

    1984-01-01

    Determination of the crystal structure of Nd2Fe14B, a new ternary phase, is reported. It has recently been demonstrated that permanent magnets having large co? ercivities and energy products can be formed from this phase, underscoring its potential technological impor? tance. We relate the crystal structure and intrinsic mag? netic properties by considering analogies with previously known rareearthtransitionmetal materials.

  18. Studies on synthesis, growth, structural, optical properties of organic 8-hydroxyquinolinium succinate single crystals

    NASA Astrophysics Data System (ADS)

    Thirumurugan, R.; Anitha, K.

    2014-04-01

    8-hydroxyquinolinium succinate (8HQSU), an organic material has been synthesized and single crystals were grown by employing the technique of slow evaporation. The structure of the grown crystal was elucidated by using single crystal X-ray diffraction analysis. 8HQSU crystal belongs to the monoclinic crystallographic system with non-centro symmetric space group of P21. FT-IR spectral investigation has been carried out to identify the various functional groups present in the grown crystal. UV-vis spectral studies reveal that 8HQSU crystals are transparent in the entire visible region and the cut-off wavelength has been found to be 220nm.

  19. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1979-01-01

    Technology utilization of fiber reinforced composite materials is discussed in the areas of physical properties, and life prediction. Programs related to the Composite Aircraft Program are described in detail.

  20. Computing stoichiometric molecular composition from crystal structures

    PubMed Central

    Gražulis, Saulius; Merkys, Andrius; Vaitkus, Antanas; Okuli?-Kazarinas, Mykolas

    2015-01-01

    Crystallographic investigations deliver high-accuracy information about positions of atoms in crystal unit cells. For chemists, however, the structure of a molecule is most often of interest. The structure must thus be reconstructed from crystallographic files using symmetry information and chemical properties of atoms. Most existing algorithms faithfully reconstruct separate molecules but not the overall stoichiometry of the complex present in a crystal. Here, an algorithm that can reconstruct stoichiometrically correct multimolecular ensembles is described. This algorithm uses only the crystal symmetry information for determining molecule numbers and their stoichiometric ratios. The algorithm can be used by chemists and crystallographers as a standalone implementation for investigating above-molecular ensembles or as a function implemented in graphical crystal analysis software. The greatest envisaged benefit of the algorithm, however, is for the users of large crystallographic and chemical databases, since it will permit database maintainers to generate stoichiometrically correct chemical representations of crystal structures automatically and to match them against chemical databases, enabling multidisciplinary searches across multiple databases.

  1. Solitons and domain structure in elastic crystals with a microstructure

    Microsoft Academic Search

    G. A. Maugin

    Elastic crystals with a microstructure include ferroelectric crystals, ferromagnetic crystals and crystals with internal mechanical degrees of freedom. In recent works concerning the discrete or continuum modelling of the behavior of such elastic crystals, we have been able to delineate general descriptive framework in which,using the concepts of solitary waves and solitons, the dynamics of simple structures in domains and

  2. Crystal structure of 9-methacryloylanthracene

    PubMed Central

    Agrahari, Aditya; Wagers, Patrick O.; Schildcrout, Steven M.; Masnovi, John; Youngs, Wiley J.

    2015-01-01

    In the title compound, C18H14O, with systematic name 1-(anthracen-9-yl)-2-methyl­prop-2-en-1-one, the ketonic C atom lies 0.2030?(16)?Å out of the anthryl-ring-system plane. The dihedral angle between the planes of the anthryl and methacryloyl moieties is 88.30?(3)° and the stereochemistry about the Csp 2—Csp 2 bond in the side chain is transoid. In the crystal, the end rings of the anthryl units in adjacent mol­ecules associate in parallel–planar orientations [shortest centroid–centroid distance = 3.6320?(7)?Å]. A weak hydrogen bond is observed between an aromatic H atom and the O atom of a mol­ecule displaced by translation in the a-axis direction, forming sheets of parallel-planar anthryl groups packing in this direction.

  3. Confined crystals of the smallest phase-change material.

    PubMed

    Giusca, Cristina E; Stolojan, Vlad; Sloan, Jeremy; Börrnert, Felix; Shiozawa, Hidetsugu; Sader, Kasim; Rümmeli, Mark H; Büchner, Bernd; Silva, S Ravi P

    2013-09-11

    The demand for high-density memory in tandem with limitations imposed by the minimum feature size of current storage devices has created a need for new materials that can store information in smaller volumes than currently possible. Successfully employed in commercial optical data storage products, phase-change materials, that can reversibly and rapidly change from an amorphous phase to a crystalline phase when subject to heating or cooling have been identified for the development of the next generation electronic memories. There are limitations to the miniaturization of these devices due to current synthesis and theoretical considerations that place a lower limit of 2 nm on the minimum bit size, below which the material does not transform in the structural phase. We show here that by using carbon nanotubes of less than 2 nm diameter as templates phase-change nanowires confined to their smallest conceivable scale are obtained. Contrary to previous experimental evidence and theoretical expectations, the nanowires are found to crystallize at this scale and display amorphous-to-crystalline phase changes, fulfilling an important prerequisite of a memory element. We show evidence for the smallest phase-change material, extending thus the size limit to explore phase-change memory devices at extreme scales. PMID:23984706

  4. Requirements for structure determination of aperiodic crystals

    SciTech Connect

    Li, X.; Stern, E.A.; Ma, Y. (Department of Physics, FM-15, University of Washington, Seattle, Washington 98195 (US))

    1991-01-15

    Using computer simulation, we compared the Patterson functions of one-dimensional (1D) randomly packed and quasiperiodic Fibonacci lattices with or without disorder, and a 2D Penrose lattice and random packing of pentagons (icosahedral glass model). Based on these comparisons, we derived some empirical guidelines for distinguishing ideal quasicrystals from aperiodic crystals with disorder using diffraction data. In contrast to periodic crystals, it is essential to include the background to obtain correct Patterson functions of the average structure since the background contains unresolved peaks. In particular, a Bragg peak scattering measurement {ital cannot}, in general, determine the structure of aperiodic crystals. Instead, a diffuse scattering measurement is required, which determines the absolute value of the diffraction background, in addition to the Bragg peaks. We further estimate that, dependent upon the disorder present, it is necessary to include up to 75% of the total diffracted intensity in any analysis.

  5. Growth and characterization of organic material 4-dimethylaminobenzaldehyde single crystal.

    PubMed

    Jebin, R P; Suthan, T; Rajesh, N P; Vinitha, G; Madhusoodhanan, U

    2015-01-25

    The organic material 4-dimethylaminobenzaldehyde single crystals were grown by slow evaporation technique. The grown crystal was confirmed by the single crystal and powder X-ray diffraction analyses. The functional groups of the crystal have been identified from the Fourier Transform Infrared (FTIR) and FT-Raman studies. The optical property of the grown crystal was analyzed by UV-Vis-NIR and photoluminescence (PL) spectral measurements. The thermal behavior of the grown crystal was analyzed by thermogravimetric (TG) and differential thermal analyses (DTA). Dielectric measurements were carried out with different frequencies by using parallel plate capacitor method. The third order nonlinear optical properties of 4-dimethylaminobenzaldehyde was measured by the Z-scan technique using 532 nm diode pumped continuous wave (CW) Nd:YAG laser. PMID:25168233

  6. Crystal structure of laser-induced subsurface modifications in Si

    NASA Astrophysics Data System (ADS)

    Verburg, P. C.; Smillie, L. A.; Römer, G. R. B. E.; Haberl, B.; Bradby, J. E.; Williams, J. S.; Huis in't Veld, A. J.

    2015-06-01

    Laser-induced subsurface modification of dielectric materials is a well-known technology. Applications include the production of optical components and selective etching. In addition to dielectric materials, the subsurface modification technology can be applied to silicon, by employing near to mid-infrared radiation. An application of subsurface modifications in silicon is laser-induced subsurface separation, which is a method to separate wafers into individual dies. Other applications for which proofs of concept exist are the formation of waveguides and resistivity tuning. However, limited knowledge is available about the crystal structure of subsurface modifications in silicon. In this work, we investigate the geometry and crystal structure of laser-induced subsurface modifications in monocrystalline silicon wafers. In addition to the generation of lattice defects, we found that transformations to amorphous silicon and Siuc(-iii)/Siuc(-xii) occur as a result of the laser irradiation.

  7. Crystal structure of methane oxidation enzyme determined

    SciTech Connect

    Baum, R.

    1994-01-10

    A team of chemists has determined to 2.2-[angstrom] resolution the crystal structure of the hydroxylase protein of methane monooxygenase, the enzyme system responsible for the biological oxidation of methane. The hydroxylase, at a molecular weight of 251,000 daltons, if by far the largest component of methane monooxygenase. Although the crystal structure of the hydroxylase did not reveal any startling surprises about the enzyme-many features of the hydroxylase had been inferred previously from modeling and spectroscopic studies -- obtaining it is a significant achievement. For one thing, the crystal structure unambiguously confirms aspects of the enzyme structure that been at least somewhat speculative. The three-dimensional structure of the enzyme, the chemist say, also provides important insight into biological methane oxidation, including how methane, a relatively inert gas, might diffuse to and bind near the active site of the enzyme. The structure points to particular amino acid residues that are likely to participate in catalysis, and clarifies the structure of the dinuclear iron core of the enzyme.

  8. Crystal structure of the anthrax lethal factor

    Microsoft Academic Search

    Andrew D. Pannifer; Thiang Yian Wong; Robert Schwarzenbacher; Martin Renatus; Carlo Petosa; Jadwiga Bienkowska; D. Borden Lacy; R. John Collier; Stephen H. Leppla; Philip Hanna; Robert C. Liddington

    2001-01-01

    Lethal factor (LF) is a protein (relative molecular mass 90,000) that is critical in the pathogenesis of anthrax. It is a highly specific protease that cleaves members of the mitogen-activated protein kinase kinase (MAPKK) family near to their amino termini, leading to the inhibition of one or more signalling pathways. Here we describe the crystal structure of LF and its

  9. Microstructural Evolutions Structural Materials

    E-print Network

    Cambridge, University of

    on Thermodynamics and Phase Transformation Theory 1 Theories of Microstructural Evolution Nucleation, Growth growth, Precipitation, Phase Transformation #12;Modelling of microstructural evolution in structural on Thermodynamics and Phase Transformation Theory Computer Simulation(Topics) grain growth, spinodal decomposition 4

  10. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1983-01-01

    Transverse properties of fiber constituents in composites, fatigue in composite materials, matrix dominated properties of high performance composites, numerical investigation of moisture effects, numerical investigation of the micromechanics of composite fracture, advanced analysis methods, compact lug design, and the RP-1 and RP-2 sailplanes projects are discussed.

  11. Crystal structure of a plectonemic RNA supercoil

    SciTech Connect

    Stagno, Jason R.; Ma, Buyong; Li, Jess; Altieri, Amanda S.; Byrd, R. Andrew; Ji, Xinhua (NCI); (Maryland)

    2012-12-14

    Genome packaging is an essential housekeeping process in virtually all organisms for proper storage and maintenance of genetic information. Although the extent and mechanisms of packaging vary, the process involves the formation of nucleic-acid superstructures. Crystal structures of DNA coiled coils indicate that their geometries can vary according to sequence and/or the presence of stabilizers such as proteins or small molecules. However, such superstructures have not been revealed for RNA. Here we report the crystal structure of an RNA supercoil, which displays one level higher molecular organization than previously reported structures of DNA coiled coils. In the presence of an RNA-binding protein, two interlocking RNA coiled coils of double-stranded RNA, a 'coil of coiled coils', form a plectonemic supercoil. Molecular dynamics simulations suggest that protein-RNA interaction is required for the stability of the supercoiled RNA. This study provides structural insight into higher order packaging mechanisms of nucleic acids.

  12. Visible stealth materials based on photonic crystals

    NASA Astrophysics Data System (ADS)

    Yao, Guozheng; Liu, Ying

    2014-08-01

    Optical thin film can be used for invisible cloak. As a kind of low-dimension photonic crystal, it is a candidate for metamaterial with designed ? and ?. As a coating, it is convenient to be stacked to mimic continuous changing of electromagnetic media. Anti-reflection film is suitable for matching coating between layers of media.

  13. Crystal structures of monohalogenated benzoic acids

    Microsoft Academic Search

    Olga V. Grineva; Petr M. Zorky; Evgenij S. Rostov

    2007-01-01

    Crystal structures resulting from a combination of different types of specific intermolecular interactions have been analysed\\u000a using examples of 12 monohalogenated benzoic acids (HBA). These have been compared with structures known for corresponding\\u000a monofunctional compounds, namely benzoic acid, fluorobenzene, chlorobenzene and iodobenzene. It is found that common for carboxylic\\u000a acids centrosymmetric hydrogen-bonded dimers exist in all HBA, and at the same

  14. Genesis of crystal structures of superconducting oxides

    SciTech Connect

    Dmitriev, V.P. [Rostov State Univ., Rostov-na-Donu (Russian Federation); Toledano, P. [Universite de Pikardie, Amiens (France)

    1995-05-01

    Using a phenomenological approach, we show that various structural types of HTSC oxides can be derived from the general latent body-centered structure. The parameters, describing ordering mechanisms and ion displacements that lead to the real crystal structures of HTSC oxides belong to the same {Gamma}-{Delta}-{Zeta} direction in the Brillouin zone of the cubic latent phase. New families of HTSC compounds, differing from the known ones by the presence of low-dimensional structural elements, are proposed. 14 refs., 2 tabs.

  15. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1981-01-01

    The composite aircraft program component (CAPCOMP) is a graduate level project conducted in parallel with a composite structures program. The composite aircraft program glider (CAPGLIDE) is an undergraduate demonstration project which has as its objectives the design, fabrication, and testing of a foot launched ultralight glider using composite structures. The objective of the computer aided design (COMPAD) portion of the composites project is to provide computer tools for the analysis and design of composite structures. The major thrust of COMPAD is in the finite element area with effort directed at implementing finite element analysis capabilities and developing interactive graphics preprocessing and postprocessing capabilities. The criteria for selecting research projects to be conducted under the innovative and supporting research (INSURE) program are described.

  16. Making Crystals from Crystals: A Solid-State Route to the Engineering of Crystalline Materials, Polymorphs, Solvates and Co-Crystals; Considerations on the Future of Crystal Engineering

    Microsoft Academic Search

    Dario Braga; Marco Curzi; Elena Dichiarante; Stefano Luca Giaffreda; Fabrizia Grepioni; Lucia Maini; Giuseppe Palladino; Anna Pettersen; Marco Polito

    2008-01-01

    Making crystals by design is the paradigm of crystal engineering. The main goal is that of obtaining and controlling the collective properties of a crystalline material from the convolution of the physical and chemical properties of the individual building\\u000a blocks (whether molecules, ions, or metal atoms and ligands) with crystal periodicity and symmetry. Crystal engineering encompasses\\u000a nowadays all traditional sectors

  17. Use of Pom Pons To Illustrate Cubic Crystal Structures

    NASA Astrophysics Data System (ADS)

    Cady, Susan G.

    1997-07-01

    In general chemistry classes, students are introduced to the ways in which atoms are arranged in cubic crystal structures. Transposing the textbook illustrations into three dimensional structures is difficult for some students. This transitions is easier if a three dimensional model is available for examination. Several 3D models are cited. A quick to assemble, inexpensive, colorful, and durable alternative to these models and styrofoam balls is the use of olefin pom pons. Different sized pom pons can be used to demonstrate how the atomic radius will vary when comparing the different types of cubic crystal unit cells. Being made of a coarse material, pom pons can be stacked to illustrate different packing arrangements such as hexagonal close-packed and cubic close-packed structures. Pom pons make great atoms.

  18. 5.841 Crystal Structure Refinement, Fall 2006

    E-print Network

    Mueller, Peter

    This course in crystal structure refinement examines the practical aspects of crystal structure determination from data collection strategies to data reduction and basic and advanced refinement problems of organic and ...

  19. 5.067 Crystal Structure Refinement, Fall 2007

    E-print Network

    Mueller, Peter

    This course in crystal structure refinement examines the practical aspects of crystal structure determination from data collection strategies to data reduction and basic and advanced refinement problems of organic and ...

  20. 'Weird' crystal structures of elements at high pressure

    Microsoft Academic Search

    Tat'yana N Kolobyanina

    2002-01-01

    New crystal structures, in particular incommensurate composite crystals, discovered in the high-pressure phases of Group I, II, IV, and V elements are described, and their intermetallic and other binary structural analogs are discussed.

  1. CARS polarized microscopy of three-dimensional director structures in liquid crystals

    E-print Network

    A. V. Kachynski; A. N. Kuzmin; P. N. Prasad; I. I. Smalyukh

    2007-10-18

    We demonstrate three-dimensional vibrational imaging of director structures in liquid crystals using coherent anti-Stokes Raman scattering (CARS) polarized microscopy. Spatial mapping of the structures is based on sensitivity of a polarized CARS signal to orientation of anisotropic molecules in liquid crystals. As an example, we study structures in a smectic material and demonstrate that single-scan CARS and two-photon fluorescence images of molecular orientation patterns are consistent with each other and with the structure model.

  2. Crystal structure refinement from electron diffraction data

    NASA Astrophysics Data System (ADS)

    Dudka, A. P.; Avilov, A. S.; Lepeshov, G. G.

    2008-05-01

    A procedure of crystal structure refinement from electron diffraction data is described. The electron diffraction data on polycrystalline films are processed taking into account possible overlap of reflections and two-beam interaction. The diffraction from individual single crystals in an electron microscope equipped with a precession attachment is described using the Bloch-wave method, which takes into account multibeam scattering, and a special approach taking into consideration the specific features of the diffraction geometry in the precession technique. Investigations were performed on LiF, NaF, CaF2, and Si crystals. A method for reducing experimental data, which allows joint electron and X-ray diffraction study, is proposed.

  3. Crystal structure refinement from electron diffraction data

    SciTech Connect

    Dudka, A. P., E-mail: dudka@ns.crys.ras.ru; Avilov, A. S.; Lepeshov, G. G. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

    2008-05-15

    A procedure of crystal structure refinement from electron diffraction data is described. The electron diffraction data on polycrystalline films are processed taking into account possible overlap of reflections and two-beam interaction. The diffraction from individual single crystals in an electron microscope equipped with a precession attachment is described using the Bloch-wave method, which takes into account multibeam scattering, and a special approach taking into consideration the specific features of the diffraction geometry in the precession technique. Investigations were performed on LiF, NaF, CaF{sub 2}, and Si crystals. A method for reducing experimental data, which allows joint electron and X-ray diffraction study, is proposed.

  4. Composite structural materials

    NASA Technical Reports Server (NTRS)

    Loewy, Robert G.; Wiberley, Stephen E.

    1988-01-01

    A decade long program to develop critical advanced composite technology in the areas of physical properties, structural concept and analysis, manufacturing, reliability, and life predictions is reviewed. Specific goals are discussed. The status of the chemical vapor deposition effects on carbon fiber properties; inelastic deformation of metal matrix laminates; fatigue damage in fibrous MMC laminates; delamination fracture toughness in thermoplastic matrix composites; and numerical analysis of composite micromechanical behavior are presented.

  5. STRUCTURE NOTE Crystal Structure of Stilbene Synthase From Arachis

    E-print Network

    Suh, Dae-Yeon

    .3.1.95] and chalcone synthase (CHS; EC 2.3.1.74) are members of the type III polyketide synthases (PKSs) and plantSTRUCTURE NOTE Crystal Structure of Stilbene Synthase From Arachis hypogaea Yasuhito Shomura,1 Institute/SPring-8, Hyogo, Japan Introduction. Stilbene synthase [STS; Enzyme Commis- sion (EC) 2

  6. Crystal Structures Classifier for an Evolutionary Algorithm Structure Predictor

    E-print Network

    Oganov, Artem R.

    Crystal Structures Classifier for an Evolutionary Algorithm Structure Predictor Mario Valle Data expertise. The use of the classifier has already accelerated the analysis of US- PEX output by at least one]: Design Methodology--Classifier design and evaluation 1 INTRODUCTION USPEX [20] is a computational method

  7. Monoolein lipid phases as incorporation and enrichment materials for membrane protein crystallization.

    SciTech Connect

    Wallace, E.; Dranow, D.; Laible, P. D.; Christensen, J.; Nollert, P. (Biosciences Division); (Emerald BioStructures)

    2011-01-01

    The crystallization of membrane proteins in amphiphile-rich materials such as lipidic cubic phases is an established methodology in many structural biology laboratories. The standard procedure employed with this methodology requires the generation of a highly viscous lipidic material by mixing lipid, for instance monoolein, with a solution of the detergent solubilized membrane protein. This preparation is often carried out with specialized mixing tools that allow handling of the highly viscous materials while minimizing dead volume to save precious membrane protein sample. The processes that occur during the initial mixing of the lipid with the membrane protein are not well understood. Here we show that the formation of the lipidic phases and the incorporation of the membrane protein into such materials can be separated experimentally. Specifically, we have investigated the effect of different initial monoolein-based lipid phase states on the crystallization behavior of the colored photosynthetic reaction center from Rhodobacter sphaeroides. We find that the detergent solubilized photosynthetic reaction center spontaneously inserts into and concentrates in the lipid matrix without any mixing, and that the initial lipid material phase state is irrelevant for productive crystallization. A substantial in-situ enrichment of the membrane protein to concentration levels that are otherwise unobtainable occurs in a thin layer on the surface of the lipidic material. These results have important practical applications and hence we suggest a simplified protocol for membrane protein crystallization within amphiphile rich materials, eliminating any specialized mixing tools to prepare crystallization experiments within lipidic cubic phases. Furthermore, by virtue of sampling a membrane protein concentration gradient within a single crystallization experiment, this crystallization technique is more robust and increases the efficiency of identifying productive crystallization parameters. Finally, we provide a model that explains the incorporation of the membrane protein from solution into the lipid phase via a portal lamellar phase.

  8. Fourier Analysis and Structure Determination--Part III: X-ray Crystal Structure Analysis.

    ERIC Educational Resources Information Center

    Chesick, John P.

    1989-01-01

    Discussed is single crystal X-ray crystal structure analysis. A common link between the NMR imaging and the traditional X-ray crystal structure analysis is reported. Claims that comparisons aid in the understanding of both techniques. (MVL)

  9. Single Crystal Structure Determination of Alumina to 1 Mbar

    NASA Astrophysics Data System (ADS)

    Dong, H.; Zhang, L.; Prakapenka, V.; Mao, H.

    2014-12-01

    Aluminum oxide (Al2O3) is an important ceramic material and a major oxide in the earth. Additionally, alumina is a widely used pressure standard in static high-pressure experiments (Cr3+-bearing corundum, ruby). The changes of its crystal structure with pressure (P) and temperature (T) are important for its applications and understanding its physical properties in the deep Earth. There have been numerous reports on the high P-T polymorphs of alumina. Previous theoretical calculations and experiments suggest that the crystal structure of Al2O3 evolves greatly at high P-T. In this study, we used the newly developed multigrain crystallography method combined with single-crystal x-ray diffraction analysis technique for the structure determination of alumina at high P-T to provide single-crystal structure refinement for high-pressure phases of Al2O3. Alumina powder was mixed with ~10% Pt and Ne was used as both pressure transmitting media and thermal insulating layers during laser-heating. Coarse-grained aggregates of Al2O3 were synthesized in a laser-heated diamond anvil cell. The structure change of Al2O3 was monitored by in situ x-ray diffraction at ~1 Mbar and 2700 K. The results allow us to distinguish the structural differences between the Rh2O3 (II) structure (space group Pbcn) and perovskite structure (space group Pbnm) for the first high-pressure phase of Al2O3. More detailed results will be discussed in the later work.

  10. Bulk crystal growth of scintillator materials for gamma ray detectors

    NASA Astrophysics Data System (ADS)

    Aggarwal, Mohan

    2008-10-01

    Within the past few years, it has been demonstrated that several new rare earth halide scintillation detector crystals such as cerium doped lanthanum bromide (LaBr3:Ce) have high output and improved energy deposit to light linearity and thus they can substantially enhance the performance of the next generation of gamma ray detectors. These detectors have a variety of applications in NASA hard x-ray and gamma ray missions, high energy physics, home land security and medical imaging applications. This cerium doped lanthanum bromide crystal has ˜1100% the light output of BGO, resulting in better energy resolution than conventional scintillators. This is equivalent to 60000 photons per MeV of deposited energy. This new series of scintillator materials promise to usher a breakthrough in the field, if sufficiently large and clear crystals of this material can be grown. These halides however are highly hygroscopic and hence pose some difficulty in growing crystals. Efforts are being made to grow this and other materials in this family of crystals and successful results have been achieved. An overview of the challenges encountered during the synthesis and melt crystal growth of these rare earth halide scintillators shall be presented.

  11. Reliability of structural brittle materials

    NASA Technical Reports Server (NTRS)

    Hall, W. B.

    1985-01-01

    Traditionally, the use of brittle materials has been avoided in demanding structural applications because of their unreliability. They have been used however, due to other desirable properties, in nonstructural applications or where the mechanical load is minimal. The most common method utilized today for the design approach of brittle materials is the probabilistic, which takes into consideration the flaw and stress distribution within the brittle material. It does not take into consideration the fracture mechanics effect of strength degradation while aging under a mechanical load. This project will combine the two methods, probabilistic and fracture mechanics, into a more reliable design method for brittle materials.

  12. Synthesis, growth, structural, thermal and optical studies of pyrrolidinium-2-carboxylate-4-nitrophenol single crystals

    NASA Astrophysics Data System (ADS)

    Swarna Sowmya, N.; Sampathkrishnan, S.; Vidyalakshmi, Y.; Sudhahar, S.; Mohan Kumar, R.

    2015-06-01

    Organic nonlinear optical material, pyrrolidinium-2-carboxylate-4-nitrophenol (PCN) was synthesized and single crystals were grown by slow evaporation solution growth method. Single crystal X-ray diffraction analysis confirmed the structure and lattice parameters of PCN crystals. Infrared, Raman and NMR spectral analyses were used to elucidate the functional groups present in the compound. The thermal behavior of synthesized compound was studied by thermogravimetric and differential scanning calorimetry (TG-DSC) analyses. The photoluminescence property was studied by exciting the crystal at 360 nm. The relative second harmonic generation (SHG) efficiency of grown crystal was estimated by using Nd:YAG laser with fundamental wavelength of 1064 nm.

  13. Reflection of multidomain structured cholesteric liquid crystals

    Microsoft Academic Search

    Christian Bohley; Toralf Scharf; Rolf Klappert; Joachim Grupp

    2001-01-01

    The simulation of polymer-dispersed cholesteric liquid crystals is carried out using a model, which takes into account the domain structure of the layer. The model is based on the 4x4 matrix calculation method of Berreman. One considers different orientations of the helical axis in multi- and single-domain configurations. The distribution of the helical axis orientations in the multi-domain model allows

  14. Observations on the crystal structures of lueshite

    NASA Astrophysics Data System (ADS)

    Mitchell, Roger H.; Burns, Peter C.; Knight, Kevin S.; Howard, Christopher J.; Chakhmouradian, Anton R.

    2014-06-01

    Laboratory powder XRD patterns of the perovskite-group mineral lueshite from the type locality (Lueshe, Kivu, DRC) and pure NaNbO3 demonstrate that lueshite does not adopt the same space group ( Pbma; #57) as the synthetic compound. The crystal structures of lueshite (2 samples) from Lueshe, Mont Saint-Hilaire (Quebec, Canada) and Sallanlatvi (Kola, Russia) have been determined by single-crystal CCD X-ray diffraction. These room temperature X-ray data for all single-crystal samples can be satisfactorily refined in the orthorhombic space group Pbnm (#62). Cell dimensions, atomic coordinates of the atoms, bond lengths and octahedron tilt angles are given for four crystals. Conventional neutron diffraction patterns for Lueshe lueshite recorded over the temperature range 11-1,000 K confirm that lueshite does not adopt space group Pbma within these temperatures. Neutron diffraction indicates no phase changes on cooling from room temperature to 11 K. None of these neutron diffraction data give satisfactorily refinements but suggest that this is the space group Pbnm. Time-of-flight neutron diffraction patterns for Lueshe lueshite recorded from room temperature to 700 °C demonstrate phase transitions above 550 °C from Cmcm through P4 /mbm to above 650 °C. Cell dimensions and atomic coordinates of the atoms are given for the three high-temperature phases. The room temperature to 400 °C structures cannot be satisfactorily resolved, and it is suggested that the lueshite at room temperature consists of domains of pinned metastable phases with orthorhombic and/or monoclinic structures. However, the sequence of high-temperature phase transitions observed is similar to those determined for synthetic NaTaO3, suggesting that the equilibrated room temperature structure of lueshite is orthorhombic Pbnm.

  15. Crystal structures of carbonates up to Mbar pressures determined by single crystal synchrotron radiation diffraction

    NASA Astrophysics Data System (ADS)

    Merlini, M.

    2013-12-01

    The recent improvements at synchrotron beamlines, currently allow single crystal diffraction experiments at extreme pressures and temperatures [1,2] on very small single crystal domains. We successfully applied such technique to determine the crystal structure adopted by carbonates at mantle pressures. The knowledge of carbon-bearing phases is in fact fundamental for any quantitative modelling of global carbon cycle. The major technical difficulty arises after first order transitions or decomposition reactions, since original crystal (apx. 10x10x5 ?m3) is transformed in much smaller crystalline domains often with random orientation. The use of 3D reciprocal space visualization software and the improved resolution of new generation flat panel detectors, however, allow both identification and integration of each single crystal domain, with suitable accuracy for ab-initio structure solution, performed with direct and charge-flipping methods and successive structure refinements. The results obtained on carbonates, indicate two major crystal-chemistry trends established at high pressures. The CO32- units, planar and parallel in ambient pressure calcite and dolomite structures, becomes non parallel in calcite- and dolomite-II and III phases, allowing more flexibility in the structures with possibility to accommodate strain arising from different cation sizes (Ca and Mg in particular). Dolomite-III is therefore also observed to be thermodynamically stable at lower mantle pressures and temperatures, differently from dolomite, which undergoes decomposition into pure end-members in upper mantle. At higher pressure, towards Mbar (lowermost mantle and D'' region) in agreement with theoretical calculations [3,4] and other experimental results [5], carbon coordination transform into 4-fold CO4 units, with different polymerisation in the structure depending on carbonate composition. The second important crystal chemistry feature detected is related to Fe2+ in Fe-bearing magnesite, which spontaneously oxidises at HP/HT, forming Fe3+ carbonates, Fe3+ oxides and reduced carbon (diamonds). Single crystal diffraction approach allowed full structure determination of these phases, yielding to the discovery of few unpredicted structures, such as Mg2Fe2C4O13 and Fe13O19, which can be well reproduced in different experiments. Mg2Fe2C4O13 carbonate present truncated chain C4O13 groups, and Fe13O19 oxide, whose stoichiometry is intermediate between magnetite and hematite, is a one-layer structure, with features encountered in superconducting materials. The results fully support the ideas of unexpected complexities in the mineralogy of the lowermost mantle, and single crystal technique, once properly optimized in ad-hoc synchrotron beamlines, is fundamental for extracting accurate structural information, otherwise rarely accessible with other experimental techniques. References: [1] Merlini M., Hanfland M. (2013). Single crystal diffraction at Mbar conditions by synchrotron radiation. High Pressure Research, in press. [2] Dubrovinsky et al., (2010). High Pressure Research, 30, 620-633. [3] Arapan et al. (1997). Phys. Rev. Lett., 98, 268501. [4] Oganov et al. (2008) EPSL, 273, 38-47. [5] Boulard et al. (2011) PNAS, 108, 5184-5187.

  16. Prospects for X-ray Crystal Structure Analysis of Selenoproteins with SPring8 Synchrotron Radiation

    Microsoft Academic Search

    Masaki Yamamoto; Takashi Kumasaka; Eiki Yamashita; Hideaki Moriyama; Mamoru Sato; Tatzuo Ueki

    The impact of synchrotron radiation as a new X-ray source with its polychromatic nature and associated high intensity and fine collimation has brought important advances in the field of macromolecular crystallography. It has extended structure determinations of proteins to higher resolution, allowed use of smaller crystals with larger unit cells. In particular, selenoprotein is a suitable material for X-ray crystal

  17. Geometry of crystal structure with defects. I. Euclidean picture

    SciTech Connect

    Trzesowski, A.

    1987-04-01

    Continuously distributed defects of crystal structure are considered. The starting point is the Euclidean geometry of the ideal crystal lattice and the topological description of the distortion of the crystal structure. It is shown how the non-Euclidean geometry of distorted crystal structure, as well as the basic assumptions of the phenomenological plasticity theory concerning the deformation of a continuum, are related to those theories. A form for an affine connection describing continuously distributed dislocations is proposed.

  18. Lead pyrovanadate single crystal as a new SRS material

    SciTech Connect

    Basiev, Tasoltan T; Voronko, Yu K; Maslov, Vladislav A; Sobol, A A; Shukshin, V E [A M Prokhorov General Physics Institute, Russian Academy of Sciences, Moscow (Russian Federation)

    2011-02-28

    Lead pyrovanadate Pb{sub 2}V{sub 2}O{sub 7} single crystals of optical quality suitable for laser experiments are obtained. Vibrational modes are identified based on the analysis of the polarised Raman spectra of the single crystals. The main parameters (width at half maximum, peak and integral intensities) of the spectral lines most promising for SRS conversion in this material are estimated. These parameters are compared with the corresponding parameters of the most frequently used lines of known Raman materials: yttrium and gadolinium vanadates, potassium and lead tungstates, and lead molybdate. (active media)

  19. Crystal growth, spectral, optical and thermal properties of semiorganic nonlinear optical material: picolinic acid hydrochloride.

    PubMed

    Gowri, S; Uma Devi, T; Sajan, D; Surendra Dilip, C; Chandramohan, A; Lawrence, N

    2013-06-01

    The bulk single crystal of 2-picolinic acid hydrochloride (PHCL) (a semi-organic nonlinear optical material of dimensions 25×15×10 mm(3)) was successfully grown by slow solvent evaporation technique. The XRD results revealed the cell parameters and the centrosymmetric nature of the crystal structure. FT-IR spectral study identified the functional groups, nature of bonding and their bond strength. The UV-Vis-NIR studies recognized the optical transmittance window and the lower cut off wavelength of the PHCL crystal and thus it could be performed as a NLO material. (1)H NMR and (13)CNMR spectra were correlated with the XRD standard for the molecular structure reveals harmony of the materials. Thermal properties of the crystal were studied by thermo gravimetric analysis (TGA) and differential thermal analysis (DTA); the derived kinetic parameter values support the intuitive association of picolinicacid and HCl leads to the spontaneous formation of PHCL with a first order reaction. The presence of a proton and a proton acceptor groups provide the necessary stability to induce charge asymmetry in the PHCL structure. The load dependent hardness values of the crystal were measured by microhardness testing. PMID:23557771

  20. Crystal structure and interaction dependence of the crystal-melt interfacial free energy

    E-print Network

    Davidchack, R. L.; Laird, Brian Bostian

    2005-03-01

    We examine via molecular simulation the dependence of the crystal-melt interfacial free energy gamma on molecular interaction and crystal structure (fcc vs bcc) for systems interacting with inverse-power repulsive potentials, u...

  1. Design and functionality of colloidal-crystal-templated materials--chemical applications of inverse opals.

    PubMed

    Stein, Andreas; Wilson, Benjamin E; Rudisill, Stephen G

    2013-04-01

    Templating with colloidal crystals composed of monodisperse spheres is a convenient chemical method to obtain porous materials with well-ordered periodicity and interconnected pore systems. The three-dimensionally ordered macroporous (3DOM) products or inverse opals are of interest for numerous applications, both for the optical properties related to structural color of these photonic crystal materials and because of their bicontinuous nanostructure, i.e., a continuous nanostructured skeleton with large interfacial area and a three-dimensionally interconnected pore system with low tortuosity. This review outlines various synthetic methods used to control the morphology of 3DOM materials with different compositions. It highlights aspects of the choice of colloidal particles, assembly of the colloidal crystal template, infiltration and processing, template removal, and other necessary modifications to enhance the functionality of the materials. It also considers syntheses within the confinement of 3DOM materials and summarizes characterization methods that are particularly useful in the analysis of 3DOM materials. The review then discusses chemical applications of 3DOM materials, namely sorption and controlled release, optical and electrochemical sensors, solar cells, lithium ion batteries, supercapacitors, fuel cells, and environmental and chemical fuel catalysis. A focus is on structural features and materials properties that enable these applications. PMID:23079696

  2. Cloud structure and crystal growth in nimbostratus clouds. Mengistu Wolde*

    E-print Network

    Vali, Gabor

    1 Cloud structure and crystal growth in nimbostratus clouds. Mengistu Wolde* , Gabor Vali-mail: mengistu.wolde@nrc.ca. #12;2 Abstract Cloud structure and crystal growth in two nimbostratus were examined made available by large scale lifting was taken up by depositional growth of the ice crystals

  3. PROTEIN STRUCTURE REPORT Crystal structure of the Yersinia type III

    E-print Network

    Yersinia pestis utilizes a contact-dependent (type III) secretion system (T3SS) to transport virulence of oligomerization is discussed. Keywords: Yersinia pestis; plague; type III secretion; YscE; crystal structure Yersinia pestis, the causative agent of plague, utilizes a type III secretion system (T3SS) to inject

  4. The Laser Heated Pedestal Growth (LHPG) Method of Crystal Synthesis as a Tool for Materials Studies

    NASA Astrophysics Data System (ADS)

    Yen, William M.

    2000-11-01

    We will describe briefly the LHPG method for the growth of single crystals of refractive materials in fiber form and describe the facilities available at the University of Georgia for the synthesis of insulating materials. We will discuss the various experimental and practical advantages inherent in the LHPG method which make it into an ideal tool for Materials Sciences studies in general. We will illustrate these advantages through examples of unusual materials and compounds which we have grown in single crystal fiber form. Though our interest at the University of Georgia have centered on light emitting insulators such as solid state laser materials and display phosphors, LHPG is capable of producing high quality single crystal fibers of any material which can be grown through the Czochralski or float zone methods and examples of such materials will be cited. Finally, the LHPG method allows for the growth of tapered or other wise structured single crystal fibers which may have important practical applications. This work has been supported by the NSF, DOE and DARPA.

  5. Acoustic wave velocities in two-dimensional composite structures based on acousto-optical crystals

    NASA Astrophysics Data System (ADS)

    Mal'neva, P. V.; Trushin, A. S.

    2015-04-01

    Sound velocities in two-dimensional composite structures based on isotropic and anisotropic acousto-optical crystals have been determined by numerical simulations. The isotropic materials are represented by fused quartz (SiO2) and flint glass, while anisotropic materials include tetragonal crystals of paratellurite (TeO2) and rutile (TiO2) and a trigonal crystal of tellurium (Te). It is established that the acoustic anisotropy of periodic composite structures strongly depends on both the chemical composition and geometric parameters of components.

  6. Crystal structure of MboIIA methyltransferase

    PubMed Central

    Osipiuk, Jerzy; Walsh, Martin A.; Joachimiak, Andrzej

    2003-01-01

    DNA methyltransferases (MTases) are sequence-specific enzymes which transfer a methyl group from S-adenosyl-l-methionine (AdoMet) to the amino group of either cytosine or adenine within a recognized DNA sequence. Methylation of a base in a specific DNA sequence protects DNA from nucleolytic cleavage by restriction enzymes recognizing the same DNA sequence. We have determined at 1.74 ? resolution the crystal structure of a ?-class DNA MTase MboIIA (M·MboIIA) from the bacterium Moraxella bovis, the smallest DNA MTase determined to date. M·MboIIA methylates the 3? adenine of the pentanucleotide sequence 5?-GAAGA-3?. The protein crystallizes with two molecules in the asymmetric unit which we propose to resemble the dimer when M·MboIIA is not bound to DNA. The overall structure of the enzyme closely resembles that of M·RsrI. However, the cofactor-binding pocket in M·MboIIA forms a closed structure which is in contrast to the open-form structures of other known MTases. PMID:12954781

  7. Crystal structure of MboIIA methyltransferase.

    PubMed

    Osipiuk, Jerzy; Walsh, Martin A; Joachimiak, Andrzej

    2003-09-15

    DNA methyltransferases (MTases) are sequence-specific enzymes which transfer a methyl group from S-adenosyl-L-methionine (AdoMet) to the amino group of either cytosine or adenine within a recognized DNA sequence. Methylation of a base in a specific DNA sequence protects DNA from nucleolytic cleavage by restriction enzymes recognizing the same DNA sequence. We have determined at 1.74 A resolution the crystal structure of a beta-class DNA MTase MboIIA (M.MboIIA) from the bacterium Moraxella bovis, the smallest DNA MTase determined to date. M.MboIIA methylates the 3' adenine of the pentanucleotide sequence 5'-GAAGA-3'. The protein crystallizes with two molecules in the asymmetric unit which we propose to resemble the dimer when M.MboIIA is not bound to DNA. The overall structure of the enzyme closely resembles that of M.RsrI. However, the cofactor-binding pocket in M.MboIIA forms a closed structure which is in contrast to the open-form structures of other known MTases. PMID:12954781

  8. Growth and structure of a new photonic crystal: Chlorine substituted chalcone

    NASA Astrophysics Data System (ADS)

    Sarveshwara, H. P.; Raghavendra, S.; A, Jayarama; Menezes, Anthoni Praveen; Dharmaprakash, S. M.

    2015-06-01

    A new organic photonic material 3-(2, 4-dichlorophenyl)-1-(2,5-dimethylthiophen-3-yl)propan-1-one(DMTP) has been synthesized and crystallised in acetone solution. The functional groups present in the new material were identified by FTIR spectroscopy. The material is optically transparent in the wavelength range of 400-1100 nm. The crystal structure of DMTP was determined by single crystal X-ray diffraction. The title compound crystallizes in monoclinic system with a centrosymmetric space group P21/c. The Z-scan study revealed that the optical limiting property exhibited by the DMTP molecule is based on the reverse saturable absorption phenomena.

  9. Synthesis, growth, crystal structure and characterization of a new organic NLO crystal: L-Lysine 4-nitrophenolate monohydrate (LLPNP)

    NASA Astrophysics Data System (ADS)

    Mahadevan, M.; Magesh, M.; Ramachandran, K.; Anandan, P.; Arivanandhan, M.; Hayakawa, Y.

    2014-09-01

    L-Lysine 4-nitrophenolate monohydrate (LLPNP) has been synthesized and grown by solution growth method at room temperature using deionised water as a solvent. The crystal structure of the materials was solved by single crystal X-ray diffraction analysis and it was found that the material has orthorhombic system. The crystallinity of the grown crystals was studied by the powder X-ray diffraction analysis. Molecular structure of the grown crystal was investigated by 1H NMR spectroscopy. The various functional groups of the sample were identified by Fourier transform infrared and Fourier transform-Raman spectroscopic analyses. Thermal stability of the grown crystal has been studied by Thermogravimetric and Differential thermal (TG&DTA) analysis. The optical absorption of the grown crystals has been ascertained by UV-Vis-NIR absorption studies. Second harmonic generation (SHG) efficiency of the material has been determined by Kurtz and Perry technique and the efficiency was found to be 4.45 and 1.4 times greater than that of standard KDP and urea samples, respectively.

  10. Crystal growth of new functional materials for electro-optical applications

    NASA Astrophysics Data System (ADS)

    Fukuda, Tsuguo; Shimamura, Kiyoshi; Yoshikawa, A.; Villora, E. G.

    2001-08-01

    High quality fluoride and oxide single crystals for optical, piezoelectric and other applications have been grown by advanced crystal growth techniques. Corquitiite- and Perovskite-type fluoride single crystals - LiCaAlF6, LiSrAlF6, KmgF3 and BaLiF3 - have been grown for solid state UV laser applications, and as window materials for next generation optical lithography. La3Nb0.5Ga5.5O14 and La3Ta0.5Ga5.5O14 piezoelectric single crystal of size and quality comparable to La3Ga5SiO14, have been produced. The piezoelectric and deice properties of the crystal were investigated. A search for new langasite-type materials was also performed. Promising new structural materials. Undoped and doped eutectic fibers, have been grown by the micro- pulling-down technique. Undoped and doped(beta) -Ga2O3 single crystals have been grown by the floating zone technique as promising transparent conductive oxides.

  11. Smart materials and aerospace structures

    NASA Astrophysics Data System (ADS)

    Bandyopadhyay, K.

    1999-11-01

    Starting from the very definition of smart structures and smart materials, this paper addresses the fundamental mechanism of operation of some well known smart materials like piezoelectric ceramic/polymer, electrostrictive ceramic, magnetostrictive alloy, shape memory alloy, electroheological fluid, magnetoheological fluid, optical fibers and so on. It also describes briefly the working principles of the actuators and sensor based upon these materials. In addition to that an overview of the various applications and research dealing with the application of these smart materials in aerospace structures mainly in the context of vibration suppression, shape control and adaptive structures for their efficient functioning has been presented. On the whole the presentation stresses on actuators. Since it is the actuator not the sensor that is often the limiting factor in smart structure used for active control. Numerous investigations have been made and are on the way to improve upon the piezoelectric and electrostrictive actuator for greater generating force and larger stroke, as well as shape memory alloy actuator for fast response. Development of multilayer piezoelectric and electrostrictive actuator and discovery of precompressed piezoelectric element and actuator is a forward leap in that direction.

  12. Composite structural materials. [aircraft applications

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

    1981-01-01

    The development of composite materials for aircraft applications is addressed with specific consideration of physical properties, structural concepts and analysis, manufacturing, reliability, and life prediction. The design and flight testing of composite ultralight gliders is documented. Advances in computer aided design and methods for nondestructive testing are also discussed.

  13. Mechanics of Materials and Structures

    E-print Network

    Vaziri, Ashkan

    Journal of Mechanics of Materials and Structures QUASI-STATIC PUNCH INDENTATION OF A HONEYCOMB-STATIC PUNCH INDENTATION OF A HONEYCOMB SANDWICH PLATE: EXPERIMENTS AND MODELLING DIRK MOHR, ZHENYU XUE AND ASHKAN VAZIRI Punching experiments on wide honeycomb sandwich beams were performed to evaluate

  14. Smart materials, devices, and structures

    Microsoft Academic Search

    R. M. Satava; S. B. Jones

    1996-01-01

    Smart materials, devices, and structures are familiar staples to the scientific community, researchers, and industry, and in other commercial sectors; however, they are considered futuristic or even magical by most of the medical commu- nity, and in particular by the busy practicing surgeon. There is the need to explore these technologies and to bring to attention not only the availability

  15. Crystal structure of plant photosystem I

    NASA Astrophysics Data System (ADS)

    Ben-Shem, Adam; Frolow, Felix; Nelson, Nathan

    2003-12-01

    Oxygenic photosynthesis is the principal producer of both oxygen and organic matter on Earth. The conversion of sunlight into chemical energy is driven by two multisubunit membrane protein complexes named photosystem I and II. We determined the crystal structure of the complete photosystem I (PSI) from a higher plant (Pisum sativum var. alaska) to 4.4Å resolution. Its intricate structure shows 12 core subunits, 4 different light-harvesting membrane proteins (LHCI) assembled in a half-moon shape on one side of the core, 45 transmembrane helices, 167 chlorophylls, 3 Fe-S clusters and 2 phylloquinones. About 20 chlorophylls are positioned in strategic locations in the cleft between LHCI and the core. This structure provides a framework for exploration not only of energy and electron transfer but also of the evolutionary forces that shaped the photosynthetic apparatus of terrestrial plants after the divergence of chloroplasts from marine cyanobacteria one billion years ago.

  16. Structural contribution to the roughness of supersmooth crystal surface

    SciTech Connect

    Butashin, A. V.; Muslimov, A. E., E-mail: amuslimov@mail.ru; Kanevsky, V. M.; Deryabin, A. N.; Pavlov, V. A.; Asadchikov, V. E. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

    2013-05-15

    Technological advances in processing crystals (Si, sapphire {alpha}-Al{sub 2}O{sub 3}, SiC, GaN, LiNbO{sub 3}, SrTiO{sub 3}, etc.) of substrate materials and X-ray optics elements make it possible to obtain supersmooth surfaces with a periodicity characteristic of the crystal structure. These periodic structures are formed by atomically smooth terraces and steps of nano- and subnanometer sizes, respectively. A model surface with such nanostructures is proposed, and the relations between its roughness parameters and the height of atomic steps are determined. The roughness parameters calculated from these relations almost coincide with the experimental atomic force microscopy (AFM) data obtained from 1 Multiplication-Sign 1 and 10 Multiplication-Sign 10 {mu}m areas on the surface of sapphire plates with steps. The minimum roughness parameters for vicinal crystal surfaces, which are due to the structural contribution, are calculated based on the approach proposed. A comparative analysis of the relief and roughness parameters of sapphire plate surfaces with different degrees of polishing is performed. A size effect is established: the relief height distribution changes from stochastic to regular with a decrease in the surface roughness.

  17. High temperature structural insulating material

    DOEpatents

    Chen, Wayne Y. (Munster, IN)

    1987-01-01

    A high temperature structural insulating material useful as a liner for cylinders of high temperature engines through the favorable combination of high service temperature (above about 800.degree. C.), low thermal conductivity (below about 0.2 W/m.degree. C.), and high compressive strength (above about 250 psi). The insulating material is produced by selecting hollow ceramic beads with a softening temperature above about 800.degree. C., a diameter within the range of 20-200 .mu.m, and a wall thickness in the range of about 2-4 .mu.m; compacting the beads and a compatible silicate binder composition under pressure and sintering conditions to provide the desired structural form with the structure having a closed-cell, compact array of bonded beads.

  18. High temperature structural insulating material

    DOEpatents

    Chen, W.Y.

    1984-07-27

    A high temperature structural insulating material useful as a liner for cylinders of high temperature engines through the favorable combination of high service temperature (above about 800/sup 0/C), low thermal conductivity (below about 0.2 W/m/sup 0/C), and high compressive strength (above about 250 psi). The insulating material is produced by selecting hollow ceramic beads with a softening temperature above about 800/sup 0/C, a diameter within the range of 20-200 ..mu..m, and a wall thickness in the range of about 2 to 4 ..mu..m; compacting the beads and a compatible silicate binder composition under pressure and sintering conditions to provide the desired structural form with the structure having a closed-cell, compact array of bonded beads.

  19. Crystal structure of rasvumite, KFerS

    Microsoft Academic Search

    R. Crem

    1980-01-01

    Rasvumite, KFerSr, isostructural with BaFerS, described by Hong and Steinfink (1972), is orthorhombic, Cmcm, a :9.M9(6), D : I1.019(7), c : 5.431()A, V : 541.543, Z: 4, density (calc) : 3.O29 g cm-3. Least-squares refinement of 332 single-crystal hkl redue,ed the conven- tional residual to 0.081. The structure contains double edge-sharing chains of Fe-S tetra- hedra parallel to c and

  20. On calculating the equilibrium structure of molecular crystals

    NASA Astrophysics Data System (ADS)

    Mattsson, Ann E.; Wixom, Ryan R.; Mattsson, Thomas R.

    2010-03-01

    The difficulty of calculating the ambient properties of molecular crystals, such as the explosive PETN, has long hampered much needed computational investigations of these materials. One reason for the shortcomings is that the exchange-correlation functionals available for Density Functional Theory (DFT) based calculations do not correctly describe the weak intermolecular van der Waals' forces present in molecular crystals. However, this weak interaction also poses other challenges for the computational schemes used. We will discuss these issues in the context of calculations of lattice constants and structure of PETN with a number of different functionals, and also discuss if these limitations can be circumvented for studies at non-ambient conditions. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  1. Tunable structural color in organisms and photonic materials for design of bioinspired materials

    NASA Astrophysics Data System (ADS)

    Fudouzi, Hiroshi

    2011-12-01

    In this paper, the key topics of tunable structural color in biology and material science are overviewed. Color in biology is considered for selected groups of tropical fish, octopus, squid and beetle. It is caused by nanoplates in iridophores and varies with their spacing, tilting angle and refractive index. These examples may provide valuable hints for the bioinspired design of photonic materials. 1D multilayer films and 3D colloidal crystals with tunable structural color are overviewed from the viewpoint of advanced materials. The tunability of structural color by swelling and strain is demonstrated on an example of opal composites.

  2. Syntheses and crystal structures of several novel alkylammonium iodobismuthate materials containing the 1,3-bis-(4-piperidinium)propane cation

    NASA Astrophysics Data System (ADS)

    Goforth, Andrea M.; Peterson, LeRoy; Smith, Mark D.; zur Loye, Hans-Conrad

    2005-11-01

    The inorganic-organic salts (H 2TMDP) 3(Bi 2I 9) 2 ( 1), (H 2TMDP) 2(Bi 4I 16)·2EtOH ( 2), (H 2TMDP) 2(Bi 6I 22)·2EtOH ( 3), and (H 2TMDP) 2(Bi 6I 22) ( 4) were synthesized and structurally characterized from the solvothermal reaction of 1,3-bis-(4-piperidyl)propane (TMDP) and BiI 3 by adjusting the relative ratio of the reactants. The anions of the compounds consist of 2 ( 1), 4 ( 2), or 6 ( 3 and 4) BiI 6 polyhedra, which are joined by face- ( 1) or edge-sharing ( 2- 4) to form discrete anions. The size of the discrete anion, in terms of the number of connected polyhedra, is observed to increase as the ratio of BiI 3 to TMDP is increased. A related compound (H 2TMDP)(Bi 3I 11)·(H 2O) ( 5) was synthesized and structurally characterized using the same two reactants in the presence of HF. The anion of 5 is polymeric rather than discrete, with a trioctahedral repeat unit.

  3. Self-assembled ordered structures in thin films of HAT5 discotic liquid crystal

    PubMed Central

    Morales, Piero; Lagerwall, Jan; Vacca, Paolo; Laschat, Sabine

    2010-01-01

    Summary Thin films of the discotic liquid crystal hexapentyloxytriphenylene (HAT5), prepared from solution via casting or spin-coating, were investigated by atomic force microscopy and polarizing optical microscopy, revealing large-scale ordered structures substantially different from those typically observed in standard samples of the same material. Thin and very long fibrils of planar-aligned liquid crystal were found, possibly formed as a result of an intermediate lyotropic nematic state arising during the solvent evaporation process. Moreover, in sufficiently thin films the crystallization seems to be suppressed, extending the uniform order of the liquid crystal phase down to room temperature. This should be compared to the bulk situation, where the same material crystallizes into a polymorphic structure at 68 °C. PMID:20625522

  4. Crystal structure of yeast Sco1

    SciTech Connect

    Abajian, Carnie; Rosenzweig, Amy C. (NWU)

    2010-03-05

    The Sco family of proteins are involved in the assembly of the dinuclear CuA site in cytochrome c oxidase (COX), the terminal enzyme in aerobic respiration. These proteins, which are found in both eukaryotes and prokaryotes, are characterized by a conserved CXXXC sequence motif that binds copper ions and that has also been proposed to perform a thiol:disulfide oxidoreductase function. The crystal structures of Saccharomyces cerevisiae apo Sco1 (apo-ySco1) and Sco1 in the presence of copper ions (Cu-ySco1) were determined to 1.8- and 2.3-{angstrom} resolutions, respectively. Yeast Sco1 exhibits a thioredoxin-like fold, similar to that observed for human Sco1 and a homolog from Bacillus subtilis. The Cu-ySco1 structure, obtained by soaking apo-ySco1 crystals in copper ions, reveals an unexpected copper-binding site involving Cys181 and Cys216, cysteine residues present in ySco1 but not in other homologs. The conserved CXXXC cysteines, Cys148 and Cys152, can undergo redox chemistry in the crystal. An essential histidine residue, His239, is located on a highly flexible loop, denoted the Sco loop, and can adopt positions proximal to both pairs of cysteines. Interactions between ySco1 and its partner proteins yeast Cox17 and yeast COX2 are likely to occur via complementary electrostatic surfaces. This high-resolution model of a eukaryotic Sco protein provides new insight into Sco copper binding and function.

  5. Crystal Structure of Uronate Dehydrogenase from Agrobacterium tumefaciens*

    PubMed Central

    Parkkinen, Tarja; Boer, Harry; Jänis, Janne; Andberg, Martina; Penttilä, Merja; Koivula, Anu; Rouvinen, Juha

    2011-01-01

    Uronate dehydrogenase from Agrobacterium tumefaciens (AtUdh) belongs to the short-chain dehydrogenase/reductase superfamily and catalyzes the oxidation of d-galacturonic acid and d-glucuronic acid with NAD+ as a cofactor. We have determined the crystal structures of an apo-form of AtUdh, a ternary form in complex with NADH and product (substrate-soaked structure), and an inactive Y136A mutant in complex with NAD+. The crystal structures suggest AtUdh to be a homohexamer, which has also been observed to be the major form in solution. The monomer contains a Rossmann fold, essential for nucleotide binding and a common feature of the short-chain dehydrogenase/reductase family enzymes. The ternary complex structure reveals a product, d-galactaro-1,5-lactone, which is bound above the nicotinamide ring. This product rearranges in solution to d-galactaro-1,4-lactone as verified by mass spectrometry analysis, which agrees with our previous NMR study. The crystal structure of the mutant with the catalytic residue Tyr-136 substituted with alanine shows changes in the position of Ile-74 and Ser-75. This probably altered the binding of the nicotinamide end of NAD+, which was not visible in the electron density map. The structures presented provide novel insights into cofactor and substrate binding and the reaction mechanism of AtUdh. This information can be applied to the design of efficient microbial conversion of d-galacturonic acid-based waste materials. PMID:21676870

  6. Crystal structure of human cathepsin V.

    PubMed

    Somoza, J R; Zhan, H; Bowman, K K; Yu, L; Mortara, K D; Palmer, J T; Clark, J M; McGrath, M E

    2000-10-17

    Cathepsin V is a lysosomal cysteine protease that is expressed in the thymus, testis and corneal epithelium. We have determined the 1.6 A resolution crystal structure of human cathepsin V associated with an irreversible vinyl sulfone inhibitor. The fold of this enzyme is similar to the fold adopted by other members of the papain superfamily of cysteine proteases. This study provides a framework for understanding the structural basis for cathepsin V's activity and will aid in the design of inhibitors of this enzyme. A comparison of cathepsin V's active site with the active sites of related proteases revealed a number of differences, especially in the S2 and S3 subsites, that could be exploited in identifying specific cathepsin V inhibitors or in identifying inhibitors of other cysteine proteases that would be selective against cathepsin V. PMID:11027133

  7. Dense packing crystal structures of physical tetrahedra

    E-print Network

    Kallus, Yoav

    2010-01-01

    We present a method for discovering dense packings of general convex hard particles and apply it to study the dense packing behavior of a one-parameter family of particles with tetrahedral symmetry representing a deformation of the ideal mathematical tetrahedron into a less ideal, physical, tetrahedron and all the way to the sphere. Thus, we also connect the two well studied problems of sphere packing and tetrahedron packing on a single axis. Our numerical results uncover a rich optimal-packing behavior, compared to that of other continuous families of particles previously studied. We present four structures as candidates for the optimal packing at different values of the parameter, providing an atlas of crystal structures which might be observed in systems of nano-particles with tetrahedral symmetry.

  8. Some Lower Valence Vanadium Fluorides: Their Crystal Distortions, Domain Structures, Modulated Structures, Ferrimagnetism, and Composition Dependence.

    ERIC Educational Resources Information Center

    Hong, Y. S.; And Others

    1980-01-01

    Describes some contemporary concepts unique to the structure of advanced solids, i.e., their crystal distortions, domain structures, modulated structures, ferrimagnetism, and composition dependence. (Author/CS)

  9. Liquid crystal alignment in electro-responsive nanostructured thermosetting materials based on block copolymer dispersed liquid crystal

    NASA Astrophysics Data System (ADS)

    Tercjak, A.; Garcia, I.; Mondragon, I.

    2008-07-01

    Novel well-defined nanostructured thermosetting systems were prepared by modification of a diglicydylether of bisphenol-A epoxy resin (DGEBA) with 10 or 15 wt% amphiphilic poly(styrene-b-ethylene oxide) block copolymer (PSEO) and 30 or 40 wt% low molecular weight liquid crystal 4'-(hexyl)-4-biphenyl-carbonitrile (HBC) using m-xylylenediamine (MXDA) as a curing agent. The competition between well-defined nanostructured materials and the ability for alignment of the liquid crystal phase in the materials obtained has been studied by atomic and electrostatic force microscopy, AFM and EFM, respectively. Based on our knowledge, this is the first time that addition of an adequate amount (10 wt%) of a block copolymer to 40 wt% HBC-(DGEBA/MXDA) leads to a well-organized nanostructured thermosetting system (between a hexagonal and worm-like ordered structure), which is also electro-responsive with high rate contrast. This behavior was confirmed using electrostatic force microscopy (EFM), by means of the response of the HBC liquid crystal phase to the voltage applied to the EFM tip. In contrast, though materials containing 15 wt% PSEO and 30 wt% HBC also form a well-defined nanostructured thermosetting system, they do not show such a high contrast between the uncharged and charged surface.

  10. Aggregate Structure and Free Energy Changes in Chromonic Liquid Crystals

    E-print Network

    Collings, Peter

    Aggregate Structure and Free Energy Changes in Chromonic Liquid Crystals Alexandra J. Dickinson, Swarthmore College, Swarthmore, PA, USA Past and recent x-ray and absorption data on chromonic liquid crystal phase forms at higher concentrations. Keywords: aggregation; chromonic; liquid crystals

  11. Crystal structure of human nicotinic acid phosphoribosyltransferase

    PubMed Central

    Marletta, Ada Serena; Massarotti, Alberto; Orsomando, Giuseppe; Magni, Giulio; Rizzi, Menico; Garavaglia, Silvia

    2015-01-01

    Nicotinic acid phosphoribosyltransferase (EC 2.4.2.11) (NaPRTase) is the rate-limiting enzyme in the three-step Preiss–Handler pathway for the biosynthesis of NAD. The enzyme catalyzes the conversion of nicotinic acid (Na) and 5-phosphoribosyl-1-pyrophosphate (PRPP) to nicotinic acid mononucleotide (NaMN) and pyrophosphate (PPi). Several studies have underlined the importance of NaPRTase for NAD homeostasis in mammals, but no crystallographic data are available for this enzyme from higher eukaryotes. Here, we report the crystal structure of human NaPRTase that was solved by molecular replacement at a resolution of 2.9 Å in its ligand-free form. Our structural data allow the assignment of human NaPRTase to the type II phosphoribosyltransferase subfamily and reveal that the enzyme consists of two domains and functions as a dimer with the active site located at the interface of the monomers. The substrate-binding mode was analyzed by molecular docking simulation and provides hints into the catalytic mechanism. Moreover, structural comparison of human NaPRTase with the other two human type II phosphoribosyltransferases involved in NAD biosynthesis, quinolinate phosphoribosyltransferase and nicotinamide phosphoribosyltransferase, reveals that while the three enzymes share a conserved overall structure, a few distinctive structural traits can be identified. In particular, we show that NaPRTase lacks a tunnel that, in nicotinamide phosphoribosiltransferase, represents the binding site of its potent and selective inhibitor FK866, currently used in clinical trials as an antitumoral agent.

  12. Ab initio molecular crystal structures, spectra, and phase diagrams.

    PubMed

    Hirata, So; Gilliard, Kandis; He, Xiao; Li, Jinjin; Sode, Olaseni

    2014-09-16

    Conspectus Molecular crystals are chemists' solids in the sense that their structures and properties can be understood in terms of those of the constituent molecules merely perturbed by a crystalline environment. They form a large and important class of solids including ices of atmospheric species, drugs, explosives, and even some organic optoelectronic materials and supramolecular assemblies. Recently, surprisingly simple yet extremely efficient, versatile, easily implemented, and systematically accurate electronic structure methods for molecular crystals have been developed. The methods, collectively referred to as the embedded-fragment scheme, divide a crystal into monomers and overlapping dimers and apply modern molecular electronic structure methods and software to these fragments of the crystal that are embedded in a self-consistently determined crystalline electrostatic field. They enable facile applications of accurate but otherwise prohibitively expensive ab initio molecular orbital theories such as Møller-Plesset perturbation and coupled-cluster theories to a broad range of properties of solids such as internal energies, enthalpies, structures, equation of state, phonon dispersion curves and density of states, infrared and Raman spectra (including band intensities and sometimes anharmonic effects), inelastic neutron scattering spectra, heat capacities, Gibbs energies, and phase diagrams, while accounting for many-body electrostatic (namely, induction or polarization) effects as well as two-body exchange and dispersion interactions from first principles. They can fundamentally alter the role of computing in the studies of molecular crystals in the same way ab initio molecular orbital theories have transformed research practices in gas-phase physical chemistry and synthetic chemistry in the last half century. In this Account, after a brief summary of formalisms and algorithms, we discuss applications of these methods performed in our group as compelling illustrations of their unprecedented power in addressing some of the outstanding problems of solid-state chemistry, high-pressure chemistry, or geochemistry. They are the structure and spectra of ice Ih, in particular, the origin of two peaks in the hydrogen-bond-stretching region of its inelastic neutron scattering spectra, a solid-solid phase transition from CO2-I to elusive, metastable CO2-III, pressure tuning of Fermi resonance in solid CO2, and the structure and spectra of solid formic acid, all at the level of second-order Møller-Plesset perturbation theory or higher. PMID:24754304

  13. Modification of phonon processes in nano-structured rare-earth-ion-doped crystals

    E-print Network

    Thomas Lutz; Lucile Veissier; Charles W. Thiel; Rufus L. Cone; Paul E. Barclay; Wolfgang Tittel

    2015-04-09

    Nano-structuring impurity-doped crystals affects the phonon density of states and thereby modifies the atomic dynamics induced by interaction with phonons. We propose the use of nano-structured materials in the form of powders or phononic bandgap crystals to enable, or improve, persistent spectral hole-burning and optical coherence for inhomogeneously broadened absorption lines in rare-earth-ion-doped crystals. This is crucial for applications such as ultra-precise radio-frequency spectrum analyzers and certain approaches to optical quantum memories. We specifically discuss how phonon engineering can enable spectral hole burning in erbium-doped materials operating in the telecommunication band, and present simulations for density of states of nano-sized powders and phononic crystals for the case of Y$_2$SiO$_5$, a widely-used material in current quantum memory research.

  14. Modification of phonon processes in nano-structured rare-earth-ion-doped crystals

    E-print Network

    Lutz, Thomas; Thiel, Charles W; Cone, Rufus L; Barclay, Paul E; Tittel, Wolfgang

    2015-01-01

    Nano-structuring impurity-doped crystals affects the phonon density of states and thereby modifies the atomic dynamics induced by interaction with phonons. We propose the use of nano-structured materials in the form of powders or phononic bandgap crystals to enable, or improve, persistent spectral hole-burning and optical coherence for inhomogeneously broadened absorption lines in rare-earth-ion-doped crystals. This is crucial for applications such as ultra-precise radio-frequency spectrum analyzers and certain approaches to optical quantum memories. We specifically discuss how phonon engineering can enable spectral hole burning in erbium-doped materials operating in the telecommunication band, and present simulations for density of states of nano-sized powders and phononic crystals for the case of Y$_2$SiO$_5$, a widely-used material in current quantum memory research.

  15. Low Temperature Crystal Structure and Magnetic Properties of RAl2

    SciTech Connect

    Pathak, Arjun K. [Ames Laboratory; Paudyal, Durga [Ames Laboratory; Gschneidner, Karl A. [Ames Laboratory; Pecharsky, Vitalij K. [Ames Laboratory

    2014-01-08

    Low temperature crystal structure and magnetic properties of RAl2 (R?=?Pr and Nd) have been studied using temperature dependent powder x-ray diffraction, magnetization, and heat capacity measurements. Unlike PrAl2, NdAl2 retains cubic MgCu2-type structure from room temperature down to 5?K, which is also confirmed from first principles electronic structure calculations. The magnetization measurements show both PrAl2 and NdAl2 order ferromagnetically at TC?=?32?K and 77?K, respectively. However, the magnetization measurements show the former is a hard ferromagnet compared to the latter which is a soft ferromagnetic material. The magnetic entropy change obtained from heat capacity measurements at ?H?=?30 kOe for PrAl2 and NdAl2 are 3.15?J?mol?1 K?1 and 1.18?J?mol?1 K?1, respectively.

  16. Microwave Material Properties of Nanoparticle-Doped Nematic Liquid Crystals

    NASA Astrophysics Data System (ADS)

    Karabey, O. H.

    2015-03-01

    This letter presents the material properties of nanoparticle-doped liquid crystal (LC) mixtures at microwave frequencies. A host (undoped) nematic LC material is doped with several concentrations of ferroelectric, gold and silver nanoparticles. The measurements are conducted at 30 GHz by using a cavity perturbation method. Based on these measurements, relative permittivity and dielectric losses are extracted, then the resultant material tunability and figure-of-merit are calculated. Compared to the host LC, some changes in the electrical parameters of the doped samples are observed, reducing the tunability and material figure-of-merit of all samples. Nevertheless, depending on the shape of the nanoparticles, their impact on the material figure-of-merit is more significant than on the tunability, reducing the figure-of-merit drastically once the tunability changed slightly only.

  17. Crystal structure of Junin virus nucleoprotein.

    PubMed

    Zhang, Yinjie; Li, Le; Liu, Xiang; Dong, Shishang; Wang, Wenming; Huo, Tong; Guo, Yu; Rao, Zihe; Yang, Cheng

    2013-10-01

    Junin virus (JUNV) has been identified as the aetiological agent of Argentine haemorrhagic fever (AHF), which is a serious public health problem with approximately 5 million people at risk. It is treated as a potential bioterrorism agent because of its rapid transmission by aerosols. JUNV is a negative-sense ssRNA virus that belongs to the genus Arenavirus within the family Arenaviridae, and its genomic RNA contains two segments encoding four proteins. Among these, the nucleoprotein (NP) has essential roles in viral RNA synthesis and immune suppression, but the molecular mechanisms of its actions are only partially understood. Here, we determined a 2.2 Å crystal structure of the C-terminal domain of JUNV NP. This structure showed high similarity to the Lassa fever virus (LASV) NP C-terminal domain. However, both the structure and function of JUNV NP showed differences compared with LASV NP. This study extends our structural insight into the negative-sense ssRNA virus NPs. PMID:23884367

  18. Crystal structures of the human adiponectin receptors.

    PubMed

    Tanabe, Hiroaki; Fujii, Yoshifumi; Okada-Iwabu, Miki; Iwabu, Masato; Nakamura, Yoshihiro; Hosaka, Toshiaki; Motoyama, Kanna; Ikeda, Mariko; Wakiyama, Motoaki; Terada, Takaho; Ohsawa, Noboru; Hato, Masakatsu; Ogasawara, Satoshi; Hino, Tomoya; Murata, Takeshi; Iwata, So; Hirata, Kunio; Kawano, Yoshiaki; Yamamoto, Masaki; Kimura-Someya, Tomomi; Shirouzu, Mikako; Yamauchi, Toshimasa; Kadowaki, Takashi; Yokoyama, Shigeyuki

    2015-04-16

    Adiponectin stimulation of its receptors, AdipoR1 and AdipoR2, increases the activities of 5' AMP-activated protein kinase (AMPK) and peroxisome proliferator-activated receptor (PPAR), respectively, thereby contributing to healthy longevity as key anti-diabetic molecules. AdipoR1 and AdipoR2 were predicted to contain seven transmembrane helices with the opposite topology to G-protein-coupled receptors. Here we report the crystal structures of human AdipoR1 and AdipoR2 at 2.9 and 2.4 Å resolution, respectively, which represent a novel class of receptor structure. The seven-transmembrane helices, conformationally distinct from those of G-protein-coupled receptors, enclose a large cavity where three conserved histidine residues coordinate a zinc ion. The zinc-binding structure may have a role in the adiponectin-stimulated AMPK phosphorylation and UCP2 upregulation. Adiponectin may broadly interact with the extracellular face, rather than the carboxy-terminal tail, of the receptors. The present information will facilitate the understanding of novel structure-function relationships and the development and optimization of AdipoR agonists for the treatment of obesity-related diseases, such as type 2 diabetes. PMID:25855295

  19. Crystal Structures of Respiratory Pathogen Neuraminidases

    SciTech Connect

    Hsiao, Y.; Parker, D; Ratner, A; Prince, A; Tong, L

    2009-01-01

    Currently there is pressing need to develop novel therapeutic agents for the treatment of infections by the human respiratory pathogens Pseudomonas aeruginosa and Streptococcus pneumoniae. The neuraminidases of these pathogens are important for host colonization in animal models of infection and are attractive targets for drug discovery. To aid in the development of inhibitors against these neuraminidases, we have determined the crystal structures of the P. aeruginosa enzyme NanPs and S. pneumoniae enzyme NanA at 1.6 and 1.7 {angstrom} resolution, respectively. In situ proteolysis with trypsin was essential for the crystallization of our recombinant NanA. The active site regions of the two enzymes are strikingly different. NanA contains a deep pocket that is similar to that in canonical neuraminidases, while the NanPs active site is much more open. The comparative studies suggest that NanPs may not be a classical neuraminidase, and may have distinct natural substrates and physiological functions. This work represents an important step in the development of drugs to prevent respiratory tract colonization by these two pathogens.

  20. Crystal structure and characterization of a novel organic crystal: 4-Dimethylaminobenzophenone

    SciTech Connect

    Anandha babu, G. [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam 603110 (India); Ramasamy, P., E-mail: ramasamyp@ssn.edu.in [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam 603110 (India); Ravikumar, K.; Sridhar, B. [X-Ray Division, Indian Institute of Chemical Technology, Hyderabad 500007 (India)

    2009-06-03

    Single crystals of a novel organic material, dimethylaminobenzophenone were grown from aqueous solution employing the technique of controlled evaporation. Dimethylaminobenzophenone belongs to the monoclinic system, with a = 12.5755(7) A, b = 7.9749(4) A, c = 13.0946(7) A, {alpha} = 90{sup o}, {beta} = 111.6380(10){sup o} and {gamma} = 90{sup o}. Fourier transform infrared study has been performed to identify the functional groups. The transmittance of dimethylaminobenzophenone has been used to calculate the refractive index n; the extinction coefficient K and both the real {epsilon}{sub r} and imaginary {epsilon}{sub i} components of the dielectric constant as functions of photon energy. The optical band gap of dimethylaminobenzophenone is 2.9 eV. The structural prefection of the grown crystals has been analyzed by high-resolution X-ray diffraction rocking curve measurements. Thermo gravimetric analysis and differential thermal analysis have also been carried out, and the thermal behavior of dimethylaminobenzophenone crystal has been studied. The dielectric properties and mechanical properties have been investigated.

  1. Structure dependent hydrogen induced etching features of graphene crystals

    NASA Astrophysics Data System (ADS)

    Thangaraja, Amutha; Shinde, Sachin M.; Kalita, Golap; Papon, Remi; Sharma, Subash; Vishwakarma, Riteshkumar; Sharma, Kamal P.; Tanemura, Masaki

    2015-06-01

    H2 induced etching of graphene is of significant interest to understand graphene growth process as well as to fabricate nanoribbons and various other structures. Here, we demonstrate the structure dependent H2 induced etching behavior of graphene crystals. We synthesized graphene crystals on electro-polished Cu foil by an atmospheric pressure chemical vapor deposition process, where some of the crystals showed hexagonal shaped snowflake-dendritic morphology. Significant differences in H2 induced etching behavior were observed for the snowflake-dendritic and regular graphene crystals by annealing in a gas mixture of H2 and Ar. The regular graphene crystals were etched anisotropically creating hexagonal holes with pronounced edges, while etching of all the dendritic crystals occurred from the branches of lobs creating symmetrical fractal structures. The etching behavior provides important clue of graphene nucleation and growth as well as their selective etching to fabricate well-defined structures for nanoelectronics.

  2. Crystal structure of ruthenocenecarbo­nitrile

    PubMed Central

    Strehler, Frank; Korb, Marcus; Lang, Heinrich

    2015-01-01

    The mol­ecular structure of ruthenocenecarbo­nitrile, [Ru(?5-C5H4C N)(?5-C5H5)], exhibits point group symmetry m, with the mirror plane bis­ecting the mol­ecule through the C N substituent. The RuII atom is slightly shifted from the ?5-C5H4 centroid towards the C N substituent. In the crystal, mol­ecules are arranged in columns parallel to [100]. One-dimensional inter­molecular ?–? inter­actions [3.363?(3)?Å] between the C N carbon atom and one carbon of the cyclo­penta­dienyl ring of the overlaying mol­ecule are present.

  3. Crystal Growth and Other Materials Physical Researches in Space Environment

    NASA Astrophysics Data System (ADS)

    Pan, Mingxiang

    Material science researches in space environment are based on reducing the effects of buoyancy driven transport, the effects of atomic oxygen, radiation, extremes of heat and cold and the ultrahigh vacuum, so as to unveil the underlying fundamental phenomena, lead maybe to new potential materials or new industrial processes and develop space techniques. Currently, research program on materials sciences in Chinese Manned Space Engineering (CMSE) is going on. More than ten projects related to crystal growth and materials processes are selected as candidates to be executed in Shenzhou spacecraft, Tiangong Space Laboratory and Chinese Space Station. In this talk, we will present some examples of the projects, which are being prepared and executed in the near future flight tasks. They are both basic and applied research, from discovery to technology.

  4. Crystal structure prediction could have helped the experimentalists with polymorphism in benzamide

    Microsoft Academic Search

    Juergen Thun; Markus Schoeffel; Josef Breu

    2008-01-01

    Benzamide was the first molecular material for which polymorphism was reported, as long as 176 years ago. Unfortunately, due to very similar cell metrics leading to massive peak overlap, the metastable form reported by Liebig escaped structural characterisation by XRD until recently. With the help of crystal structure prediction this old riddle of ‘Liebig's’ polymorph of benzamide could have been

  5. Water structure in cubic insulin crystals.

    PubMed Central

    Badger, J; Caspar, D L

    1991-01-01

    The electron density distribution of the solvent in the cubic insulin crystal structure, which occupies 65% of the volume, has been mapped from 1.7-A resolution diffraction data by an iterative difference Fourier method, using the previously determined protein structure as the refinement restraint. Starting with phases from the protein and a flat solvent model, the difference map calculated from the data was added outside the protein envelope, and the modified map was then used to recalculate phases for the iterative refinement. Tests of the method with model data, with the experimental data and a variant protein model, and by carrying out a partial refinement of the solvent map demonstrate that the refinement algorithm produces reliable values for the solvent density within the noise level of the data. Fluctuations in density are observed throughout the solvent space, demonstrating that nonrandom arrangements of the water molecules extend several layers from the well-ordered hydration shell in contact with the protein surface. Such ordering may account for the hydration force opposing close approach of hydrophilic surfaces and other long-range water-dependent interactions in living structures. Images PMID:1988957

  6. Structural materials for space applications

    NASA Technical Reports Server (NTRS)

    Tenney, Darrel R.

    1989-01-01

    The long-term performance of structural materials in the space environment is a key research activity within NASA. The primary concerns for materials in low Earth orbit (LEO) are atomic oxygen erosion and space debris impact. Atomic oxygen studies have included both laboratory exposures in atomic oxygen facilities and flight exposures using the Shuttle. Characterization of atomic oxygen interaction with materials has included surface recession rates, residual mechanical properties, optical property measurements, and surface analyses to establish chemical changes. The Long Duration Exposure Facility (LDEF) is scheduled to be retrieved in 1989 and is expected to provide a wealth of data on atomic oxygen erosion in space. Hypervelocity impact studies have been conducted to establish damage mechanisms and changes in mechanical properties. Samples from LDEF will be analyzed to determine the severity of space debris impact on coatings, films, and composites. Spacecraft placed in geosynchronous Earth orbit (GEO) will be subjected to high doses of ionizing radiation which for long term exposures will exceed the damage threshold of many polymeric materials. Radiation interaction with polymers can result in chain scission and/or cross-linking. The formation of low molecular weight products in the epoxy plasticize the matrix at elevated temperatures and embrittle the matrix at low temperatures. This affects both the matrix-dominated mechanical properties and the dimensional stability of the composite. Embrittlement of the matrix at low temperatures results in enhanced matrix microcracking during thermal cycling. Matrix microcracking changes the coefficient of thermal expansion (CTE) of composite laminates and produces permanent length changes. Residual stress calculations were performed to estimate the conditions necessary for microcrack development in unirradiated and irradiated composites. The effects of UV and electron exposure on the optical properties of transparent polymer films were also examined to establish the optimum chemical structure for good radiation resistance. Thoughts on approaches to establishing accelerated testing procedures are discussed.

  7. Explosive scabbling of structural materials

    DOEpatents

    Bickes, Jr., Robert W. (Albuquerque, NM); Bonzon, Lloyd L. (Albuquerque, NM)

    2002-01-01

    A new approach to scabbling of surfaces of structural materials is disclosed. A layer of mildly energetic explosive composition is applied to the surface to be scabbled. The explosive composition is then detonated, rubbleizing the surface. Explosive compositions used must sustain a detonation front along the surface to which it is applied and conform closely to the surface being scabbled. Suitable explosive compositions exist which are stable under handling, easy to apply, easy to transport, have limited toxicity, and can be reliably detonated using conventional techniques.

  8. Method of binding structural material

    DOEpatents

    Wagh, Arun S. (Orland Park, IL); Antink, Allison L. (Bolingbrook, IL)

    2007-12-25

    A structural material of a polystyrene base and the reaction product of the polystyrene base and a solid phosphate ceramic. The ceramic is applied as a slurry which includes one or more of a metal oxide or a metal hydroxide with a source of phosphate to produce a phosphate ceramic and a poly (acrylic acid or acrylate) or combinations or salts thereof and polystyrene or MgO applied to the polystyrene base and allowed to cure so that the dried aqueous slurry chemically bonds to the polystyrene base. A method is also disclosed of applying the slurry to the polystyrene base.

  9. The synergic effects of Na and K co-doping on the crystal structure and electrochemical properties of Li4Ti5O12 as anode material for lithium ion battery

    NASA Astrophysics Data System (ADS)

    Liu, Zhongxiao; Sun, Limei; Yang, Wenyun; Yang, Jinbo; Han, Songbai; Chen, Dongfeng; Liu, Yuntao; Liu, Xiangfeng

    2015-06-01

    The effects of Na and K co-doping on the crystal structure and electrochemical properties of Li4Ti5O12 have been comprehensively investigated by means of X-ray diffraction (XRD), neutron diffraction (ND), scanning electron microscope (SEM) and galvanostatic charge-discharge tests. Rietveld refinements of XRD and ND data indicate that the lattice parameters increase with the doping of Na and K, and Na or K prefers to take 8a site (tetrahedral site) in Li3.98K0.01Na0.01Ti5O12. The lattice parameter and unit cell volume of Li3.98Na0.01K0.01Ti5O12 are even larger than that of Li3.98Na0.02Ti5O12 and Li3.98K0.02Ti5O12 indicating a cooperative effect of Na and K co-doping on the enlargement of lattice parameters and unit cell volume. The electrochemical property results demonstrate that Na and K co-doped Li3.98Na0.01K0.01Ti5O12 has a larger reversible capacity and rate capability as anode material for lithium ion battery compared to un-doped Li4Ti5O12, Na-doped Li3.98Na0.02Ti5O12 or K-doped Li3.98Ka0.02Ti5O12, which indicates the significant synergic effect of Na and K co-doping on the improvement of the electrochemical performances of Li4Ti5O12.

  10. Polymorphic crystal structures of an all-AT DNA dodecamer.

    PubMed

    Acosta-Reyes, Francisco J; Subirana, Juan A; Pous, Joan; Sánchez-Giraldo, Raquel; Condom, Núria; Baldini, Roberto; Malinina, Lucy; Campos, J Lourdes

    2015-03-01

    In this work, we explore the influence of different solvents and ions on the crystallization behavior of an all-AT dodecamer d(AATAAATTTATT)2 In all cases, the oligonucleotides are found as continuous columns of stacked duplexes. The spatial organization of such columns is variable; consequently we have obtained seven different crystal forms. The duplexes can be made to crystallize in either parallel or crossed columns. Such versatility in the formation of a variety of crystal forms is characteristic for this sequence. It had not been previously reported for any other sequence. In all cases, the oligonucleotide duplexes have been found to crystallize in the B form. The crystallization conditions determine the organization of the crystal, although no clear local interactions have been detected. Mg(2+) and Ni(2+) can be used in order to obtain compact crossed structures. DNA-DNA interactions in the crystals of our all-AT duplexes present crossovers which are different from those previously reported for mixed sequence oligonucleotides. Our results demonstrate that changes in the ionic atmosphere and the crystallization solvent have a strong influence on the DNA-DNA interactions. Similar ionic changes will certainly influence the biological activity of DNA. Modulation of the crystal structure by ions should also be explored in DNA crystal engineering. Liquid crystals with a peculiar macroscopic shape have also been observed. © 2014 Wiley Periodicals, Inc. Biopolymers 103: 123-133, 2015. PMID:25257185

  11. Undergraduates Improve upon Published Crystal Structure in Class Assignment

    ERIC Educational Resources Information Center

    Horowitz, Scott; Koldewey, Philipp; Bardwell, James C.

    2014-01-01

    Recently, 57 undergraduate students at the University of Michigan were assigned the task of solving a crystal structure, given only the electron density map of a 1.3 Å crystal structure from the electron density server, and the position of the N-terminal amino acid. To test their knowledge of amino acid chemistry, the students were not given the…

  12. A review of fine structures of nanoporous materials as evidenced by microscopic methods.

    PubMed

    Liu, Zheng; Fujita, Nobuhisa; Miyasaka, Keiichi; Han, Lu; Stevens, Sam M; Suga, Mitsuo; Asahina, Shunsuke; Slater, Ben; Xiao, Changhong; Sakamoto, Yasuhiro; Anderson, Michael W; Ryoo, Ryong; Terasaki, Osamu

    2013-02-01

    This paper reviews diverse capabilities offered by modern electron microscopy techniques in studying fine structures of nanoporous crystals such as zeolites, silica mesoporous crystals, metal organic frameworks and yolk-shell materials. For the case of silica mesoporous crystals, new approaches that have been developed recently to determine the three-dimensionally periodic average structure, e.g., through self-consistent analysis of electron microscope images or through consideration of accidental extinctions, are presented. Various structural deviations in nanoporous materials from their average structures including intergrowth, surface termination, incommensurate modulation, quasicrystal and defects are demonstrated. Ibidem observations of the scanning electron microscope and atomic force microscope give information about the zeolite-crystal-growth mechanism, and an energy for unstitching a building-unit from a crystal surface is directly observed by an anatomic force microscope. It is argued how these observations lead to a deeper understanding of the materials. PMID:23349242

  13. Liquid-crystal materials find a new order in biomedical applications

    Microsoft Academic Search

    Scott J. Woltman; Gregory D. Jay; Gregory P. Crawford

    2007-01-01

    With the maturation of the information display field, liquid-crystal materials research is undergoing a modern-day renaissance. Devices and configurations based on liquid-crystal materials are being developed for spectroscopy, imaging and microscopy, leading to new techniques for optically probing biological systems. Biosensors fabricated with liquid-crystal materials can allow label-free observations of biological phenomena. Liquid-crystal polymers are starting to be used in

  14. Hybrid photonic crystal and conventional waveguide structures

    NASA Astrophysics Data System (ADS)

    Kim, Seunghyun

    Higher levels of integration are required in planar lightwave circuits (PLCs) to lower costs and increase functionality in smaller footprint. Many different approaches using conventional waveguides (CWGs) and photonic crystal (PhC) structures have been proposed to meet such demands. CWGs are attractive due to low propagation loss, low coupling loss to and from fiber, and low dispersion. However the large radius of curvature required for high efficiency bends limits the possible level of integration in PLCs. Alternatively, PhCs have received much attention due to their capability to manipulate light propagation in a compact region. However, high propagation loss and coupling loss from and to fiber are problematic issues for PhC structures. In this dissertation, I examine the combination of PhCs and CWGs in hybrid structures that leverage the advantages of each approach. Hybrid structures consist of CWGs for the low loss transport of light integrated with PhC regions of very limited spatial extent to dramatically reduce the size of waveguide devices. This preserves the traditional advantages of CWGs while advantageously using the attractive properties of PhCs. Ultracompact high efficiency 90 degree bends, splitters, and a polarizing beam splitter using hybrid PhC and CWG structures are numerically designed and analyzed. Wave vector diagrams have been used to understand hybrid PhC and CWG structures. For some cases, diffraction at the periodic boundary surface of PhC limits the maximum 90 degree bend efficiencies. A micro genetic algorithm (muGA) combined with 2-D finite difference time domain (FDTD) method is used to effectively suppress undesired diffraction by manipulating parameters of the PhC region and the periodic boundary layer which in turn maximizes the bend efficiency. A compact Mach-Zender interferometer and ring resonators are designed by combining ultracompact high efficiency hybrid PhC and CWG 90 degree bend and splitter structures. The proposed Mach-Zender interferometer and ring resonator show attractive performance characteristics and design flexibilities.

  15. Model for the mechanical stress due to the salt crystallization in porous materials

    Microsoft Academic Search

    R. M. Espinosa; L. Franke; G. Deckelmann

    2008-01-01

    This paper deals with the experimental investigation and the mathematical modelling of crystal growth in porous materials and resulting mechanical stress due to the crystallization pressure.Crystallization of potassium nitrate and of sodium sulphate was induced in two bricks by cooling down at constant rate. The measured temperatures describe indirectly the crystallization and the dissolution rates. Thus, the time-dependent amount of

  16. Effectiveness of crystallization inhibitors in preventing salt damage in building materials

    Microsoft Academic Search

    Barbara Lubelli; Rob P. J. van Hees

    2007-01-01

    Salt crystallization in porous materials constitutes one of the most frequent causes of decay of buildings in a wide range of environments. Up to now no definitive solution exists to limit salt crystallization damage, unless of removing either the salt or the moisture. The possibility of making the process of salt crystallization less harmful by means of crystallization inhibitors has

  17. Coherent anti-Stokes Raman scattering polarized microscopy of three-dimensional director structures in liquid crystals

    NASA Astrophysics Data System (ADS)

    Kachynski, A. V.; Kuzmin, A. N.; Prasad, P. N.; Smalyukh, I. I.

    2007-10-01

    We demonstrate three-dimensional vibrational imaging of director structures in liquid crystals using coherent anti-Stokes Raman scattering (CARS) polarized microscopy. Spatial mapping of the structures is based on sensitivity of a polarized CARS signal to the orientation of anisotropic molecules in liquid crystals. As an example, we study structures in a smectic material and demonstrate that single-scan CARS and two-photon fluorescence images of molecular orientation patterns are consistent with each other and with the structure model.

  18. Crucible materials for growth of aluminum nitride crystals

    NASA Astrophysics Data System (ADS)

    Schlesser, R.; Dalmau, R.; Zhuang, D.; Collazo, R.; Sitar, Z.

    2005-07-01

    The growth of aluminum nitride (AlN) bulk crystals by sublimation of an AlN source requires elevated temperatures, typically in a range of 1800-2300 °C. These temperature requirements, combined with the chemically aggressive nature of the Al vapor, severely limit the choice of reactor hot-zone materials, and most notably, the selection of reaction crucibles. Aside from refractory elements, potentially promising compound materials include refractory nitrides, carbides, and borides. In this work, TaC crucibles were fabricated using a binderless sintering process and were tested in AlN bulk growth experiments. Elemental analysis of crystals grown in these crucibles revealed extremely low Ta contamination, below the analytical detection limit of 1 ppm by weight and C contamination levels as low as 50 ppm by weight; C contamination likely originated from sources unrelated to the crucible material. Crucibles were re-used in several consecutive growth runs; average crucible lifetimes exceeded 200 h at growth temperatures exceeding 2200 °C.

  19. Growth of Sillenite-Structure Single Crystals

    Microsoft Academic Search

    V. M. Skorikov; Yu. F. Kargin; A. V. Egorysheva; V. V. Volkov; M. Gospodinov

    2005-01-01

    The main processes for preparing bulk single crystals and films of photorefractive and piezoelectric Bi12MxO20±? (M = Group II–VIII elements) sillenite compounds are considered. Experimental data are summarized on the crystal growth of\\u000a Bi12MxO20±? from the melt and under hydrothermal conditions, and the key morphological features of sillenites are analyzed. Various types\\u000a of macroscopic growth defects in sillenite-type crystals are

  20. FUNCTIONAL AND SMART MATERIALS -Structural evolution and structure analysis

    E-print Network

    Wang, Zhong L.

    FUNCTIONAL AND SMART MATERIALS -Structural evolution and structure analysis by Z.L. Wang and Z.C. Kang Georgia Institute of Technology Introduction Smart systems and smart materials Smart structures and repetivity. A smart system/structure is defined to be a non-biological physical structure having

  1. Plastic deformation treated as material flow through adjustable crystal lattice

    NASA Astrophysics Data System (ADS)

    Minakowski, P.; Hron, J.; Kratochvíl, J.; Kružík, M.; Málek, J.

    2014-08-01

    Looking at severe plastic deformation experiments, it seems that crystalline materials at yield behave as a special kind of anisotropic, highly viscous fluids flowing through an adjustable crystal lattice space. High viscosity provides a possibility to describe the flow as a quasi-static process, where inertial and other body forces can be neglected. The flow through the lattice space is restricted to preferred crystallographic planes and directions causing anisotropy. In the deformation process the lattice is strained and rotated. The proposed model is based on the rate form of the decomposition rule: the velocity gradient consists of the lattice velocity gradient and the sum of the velocity gradients corresponding to the slip rates of individual slip systems. The proposed crystal plasticity model allowing for large deformations is treated as the flow-adjusted boundary value problem. As a test example we analyze a plastic flow of an single crystal compressed in a channel die. We propose three step algorithm of finite element discretization for a numerical solution in the Arbitrary Lagrangian Eulerian (ALE) configuration.

  2. Evolutionary Crystal Structure Prediction and Novel High-Pressure Phases

    Microsoft Academic Search

    Artem R. Oganov; Yanming Ma; Andriy O. Lyakhov; Mario Valle; Carlo Gatti

    2010-01-01

    \\u000a Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical\\u000a composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed “crystal\\u000a structure prediction problem”, and recently developed evolutionary algorithm USPEX (Universal Structure Predictor: Evolutionary\\u000a Xtallography) made an important progress in solving it, enabling efficient and reliable prediction

  3. In vivo protein crystallization opens new routes in structural biology

    PubMed Central

    Koopmann, Rudolf; Cupelli, Karolina; Redecke, Lars; Nass, Karol; DePonte, Daniel P; White, Thomas A; Stellato, Francesco; Rehders, Dirk; Liang, Mengning; Andreasson, Jakob; Aquila, Andrew; Bajt, Sasa; Barthelmess, Miriam; Barty, Anton; Bogan, Michael J; Bostedt, Christoph; Boutet, Sébastien; Bozek, John D; Caleman, Carl; Coppola, Nicola; Davidsson, Jan; Doak, R Bruce; Ekeberg, Tomas; Epp, Sascha W; Erk, Benjamin; Fleckenstein, Holger; Foucar, Lutz; Graafsma, Heinz; Gumprecht, Lars; Hajdu, Janos; Hampton, Christina Y; Hartmann, Andreas; Hartmann, Robert; Hauser, Günter; Hirsemann, Helmut; Holl, Peter; Hunter, Mark S; Kassemeyer, Stephan; Kirian, Richard A; Lomb, Lukas; Maia, Filipe R N C; Kimmel, Nils; Martin, Andrew V; Messerschmidt, Marc; Reich, Christian; Rolles, Daniel; Rudek, Benedikt; Rudenko, Artem; Schlichting, Ilme; Schulz, Joachim; Seibert, M Marvin; Shoeman, Robert L; Sierra, Raymond G; Soltau, Heike; Stern, Stephan; Strüder, Lothar; Timneanu, Nicusor; Ullrich, Joachim; Wang, Xiaoyu; Weidenspointner, Georg; Weierstall, Uwe; Williams, Garth J; Wunderer, Cornelia B; Fromme, Petra; Spence, John C H; Stehle, Thilo; Chapman, Henry N; Betzel, Christian; Duszenko, Michael

    2012-01-01

    Protein crystallization in cells has been observed several times in nature. However, owing to their small size these crystals have not yet been used for X-ray crystallographic analysis. We prepared nano-sized in vivo–grown crystals of Trypanosoma brucei enzymes and applied the emerging method of free-electron laser-based serial femtosecond crystallography to record interpretable diffraction data. This combined approach will open new opportunities in structural systems biology. PMID:22286384

  4. In vivo protein crystallization opens new routes in structural biology.

    PubMed

    Koopmann, Rudolf; Cupelli, Karolina; Redecke, Lars; Nass, Karol; Deponte, Daniel P; White, Thomas A; Stellato, Francesco; Rehders, Dirk; Liang, Mengning; Andreasson, Jakob; Aquila, Andrew; Bajt, Sasa; Barthelmess, Miriam; Barty, Anton; Bogan, Michael J; Bostedt, Christoph; Boutet, Sébastien; Bozek, John D; Caleman, Carl; Coppola, Nicola; Davidsson, Jan; Doak, R Bruce; Ekeberg, Tomas; Epp, Sascha W; Erk, Benjamin; Fleckenstein, Holger; Foucar, Lutz; Graafsma, Heinz; Gumprecht, Lars; Hajdu, Janos; Hampton, Christina Y; Hartmann, Andreas; Hartmann, Robert; Hauser, Günter; Hirsemann, Helmut; Holl, Peter; Hunter, Mark S; Kassemeyer, Stephan; Kirian, Richard A; Lomb, Lukas; Maia, Filipe R N C; Kimmel, Nils; Martin, Andrew V; Messerschmidt, Marc; Reich, Christian; Rolles, Daniel; Rudek, Benedikt; Rudenko, Artem; Schlichting, Ilme; Schulz, Joachim; Seibert, M Marvin; Shoeman, Robert L; Sierra, Raymond G; Soltau, Heike; Stern, Stephan; Strüder, Lothar; Timneanu, Nicusor; Ullrich, Joachim; Wang, Xiaoyu; Weidenspointner, Georg; Weierstall, Uwe; Williams, Garth J; Wunderer, Cornelia B; Fromme, Petra; Spence, John C H; Stehle, Thilo; Chapman, Henry N; Betzel, Christian; Duszenko, Michael

    2012-03-01

    Protein crystallization in cells has been observed several times in nature. However, owing to their small size these crystals have not yet been used for X-ray crystallographic analysis. We prepared nano-sized in vivo-grown crystals of Trypanosoma brucei enzymes and applied the emerging method of free-electron laser-based serial femtosecond crystallography to record interpretable diffraction data. This combined approach will open new opportunities in structural systems biology. PMID:22286384

  5. Standard Reference Material (SRM 1990) for Single Crystal Diffractometer Alignment

    USGS Publications Warehouse

    Wong-Ng, W.; Siegrist, T.; DeTitta, G.T.; Finger, L.W.; Evans, H.T., Jr.; Gabe, E.J.; Enright, G.D.; Armstrong, J.T.; Levenson, M.; Cook, L.P.; Hubbard, C.R.

    2001-01-01

    An international project was successfully completed which involved two major undertakings: (1) a round-robin to demonstrate the viability of the selected standard and (2) the certification of the lattice parameters of the SRM 1990, a Standard Reference Material?? for single crystal diffractometer alignment. This SRM is a set of ???3500 units of Cr-doped Al2O3, or ruby spheres [(0 420.011 mole fraction % Cr (expanded uncertainty)]. The round-robin consisted of determination of lattice parameters of a pair of crystals' the ruby sphere as a standard, and a zeolite reference to serve as an unknown. Fifty pairs of crystals were dispatched from Hauptman-Woodward Medical Research Institute to volunteers in x-ray laboratories world-wide. A total of 45 sets of data was received from 32 laboratories. The mean unit cell parameters of the ruby spheres was found to be a=4.7608 A?? ?? 0.0062 A??, and c=12.9979 A?? ?? 0.020 A?? (95 % intervals of the laboratory means). The source of errors of outlier data was identified. The SRM project involved the certification of lattice parameters using four well-aligned single crystal diffractometers at (Bell Laboratories) Lucent Technologies and at NRC of Canada (39 ruby spheres), the quantification of the Cr content using a combined microprobe and SEM/EDS technique, and the evaluation of the mosaicity of the ruby spheres using a double-crystal spectrometry method. A confirmation of the lattice parameters was also conducted using a Guinier-Ha??gg camera. Systematic corrections of thermal expansion and refraction corrections were applied. These rubies_ are rhombohedral, with space group R3c. The certified mean unit cell parameters are a=4.76080 ?? 0.00029 A??, and c=12 99568 A?? ?? 0.00087 A?? (expanded uncertainty). These certified lattice parameters fall well within the results of those obtained from the international round-robin study. The Guinier-Ha??gg transmission measurements on five samples of powdered rubies (a=4.7610 A?? ?? 0.0013 A??, and c=12.9954 A?? ?? 0.0034 A??) agreed well with the values obtained from the single crystal spheres.

  6. Electronic Structure of Point Defects in Crystals

    Microsoft Academic Search

    M. H. L. Pryce

    1962-01-01

    Impurity ions in insulating crystals can be regarded as isolated electronic systems. Their paramagnetic resonance is determined by their ground state characteristics, which can be derived from application of Hund's rules, together with simple applications of ligand-field theory and consideration of spin-orbit interaction. The paramagnetic resonance is characteristic of the ion and its coordination in the crystal, and furnishes a

  7. Recovery of valuable materials from waste liquid crystal display panel

    SciTech Connect

    Li Jinhui [Department of Environmental Science and Engineering, Tsinghua University (China); Sino-Italia Environmental Energy Building, Room 804, Haidian District, Beijing 100084 (China)], E-mail: jinhui@tsinghua.edu.cn; Gao Song; Duan Huabo; Liu Lili [Department of Environmental Science and Engineering, Tsinghua University (China)

    2009-07-15

    Associated with the rapid development of the information and electronic industry, liquid crystal displays (LCDs) have been increasingly sold as displays. However, during the discarding at their end-of-life stage, significant environmental hazards, impacts on health and a loss of resources may occur, if the scraps are not managed in an appropriate way. In order to improve the efficiency of the recovery of valuable materials from waste LCDs panel in an environmentally sound manner, this study presents a combined recycling technology process on the basis of manual dismantling and chemical treatment of LCDs. Three key processes of this technology have been studied, including the separation of LCD polarizing film by thermal shock method the removal of liquid crystals between the glass substrates by the ultrasonic cleaning, and the recovery of indium metal from glass by dissolution. The results show that valuable materials (e.g. indium) and harmful substances (e.g. liquid crystals) could be efficiently recovered or separated through above-mentioned combined technology. The optimal conditions are: (1) the peak temperature of thermal shock to separate polarizing film, ranges from 230 to 240 deg. C, where pyrolysis could be avoided; (2) the ultrasonic-assisted cleaning was most efficient at a frequency of 40 KHz (P = 40 W) and the exposure of the substrate to industrial detergents for 10 min; and (3) indium separation from glass in a mix of concentrated hydrochloric acid at 38% and nitric acid at 69% (HCl:HNO{sub 3}:H{sub 2}O = 45:5:50, volume ratio). The indium separation process was conducted with an exposure time of 30 min at a constant temperature of 60 deg. C.

  8. Electronic structure of Cr{sup 3+} in forsterite crystals

    SciTech Connect

    Avanesov, A.G.; Zhorin, V.V.; Pisarenko, V.F. [Kuban` State Univ., Krasnodar (Russian Federation)

    1994-11-01

    Specific properties of silicate crystals that make them promising in applications as active media for IR tunable lasers are discussed. The energy level structure of Cr{sup 3+} ions in a forsterite crystal field is analyzed. 4 refs., 3 tabs.

  9. Inorganic-organic hybrid materials: synthesis and crystal structure determination from powder diffraction data of Pb 2(O 3PCH 2C 6H 4CH 2PO 3)

    NASA Astrophysics Data System (ADS)

    Irran, Elisabeth; Bein, Thomas; Stock, Norbert

    2003-07-01

    A new lead diphosphonate, Pb 2(O 3PCH 2C 6H 4CH 2PO 3) was hydrothermally synthesized from tetraethyl ?, ?'- p-xylenediphos-phonate and Pb(NO 3) 2. The structure was solved and refined using X-ray powder diffraction data. It crystallizes in the monoclinic space group P2 1/ c, with a = 467.84(2), b = 2007.98(9), c = 639.10(2) pm, ? = 101.020(3)°, V = 589.31(4) 10 6 pm, Z=2, w Rp=0.034, Rp=0.027, RF2=0.061, RF=0.036. The structure is built from corner-linked [PbO 4] polyhedra, containing a lone pair of electrons. These polyhedra are connected to layers by phosphonate groups, RPO 32- and through the organic diphosphonic acid to a three-dimensional structure. Thermogravimetric as well as IR spectroscopic studies are also presented.

  10. Impact testing of structural biological materials

    Microsoft Academic Search

    Steve Lee; Ekaterina E. Novitskaya; Brandon Reynante; Joshua Vasquez; Robert Urbaniak; Tsukasa Takahashi; Evan Woolley; Luca Tombolato; Po-Yu Chen; Joanna McKittrick

    2011-01-01

    Structural biological materials must be highly impact resistant, as appendages such as antlers and horns must sustain repeated, seasonal impact loads. Determining the impact damage progression along with the impact strength is very important for understanding how nature has optimized the structure and properties of biological materials in order to guide the design of superior bio-inspired synthetic materials. A drop

  11. Band structures of bilayer radial phononic crystal plate with crystal gliding

    NASA Astrophysics Data System (ADS)

    Ma, Ting; Chen, Tianning; Wang, Xiaopeng; Li, Yinggang; Wang, Peng

    2014-09-01

    Lamb wave propagation in bilayer radial phononic crystal plate with crystal gliding is investigated. Axial symmetric model in cylindrical coordinate is applied to the bilayer radial phononic crystal plate for band structure calculation and transmission spectra. Gliding in radial direction and direction vertical to plate thickness is analyzed to modulate band gaps. Physical mechanism of gliding effects on radial phononic crystal plate is also studied with displacement fields of super cells. Numerical results show that crystal gliding both in radial direction and direction vertical to plate thickness can significantly tune omnidirectional band gaps. New lower band gaps occur and attenuation areas in transmission spectra are in good agreement with gaps of band structure calculation. Band structure evolution together with eigenmodes indicate that gliding effect converts lamb wave modes resulting in separations or interactions of adjacent bands to open new gaps or close the original ones. In addition, band gaps' sensitivity to crystal gliding is also investigated. Higher gaps are more sensitive to crystal gliding in thickness direction, and lowest gap extends in the map. Crystal gliding in radial direction can open new lowest order gap and open or close another two higher gaps, while the fourth gap is insensitive to it. The omnidirectional band gaps properties have potential application in acoustic device with isotropic gap characters.

  12. New alkali metal diphosphates how materials to preserve the security of the environment: CsNaCu(P2O7), Rb2Cu(P2O7) and CsNaCo(P2O7) synthesis and crystal structure determination

    NASA Astrophysics Data System (ADS)

    Chernyatieva, Anastasiya; Filatova, Alyona; Spiridonova, Dariya; Krivovichev, Sergey

    2013-04-01

    In this work we describe preliminary results of the synthesis and of a crystal-chemical study of synthetic phosphates with transition metals. Due to the increasing requirements for environmental safety specialists from various industries, we are searching for sustainable forms of immobilization of hazardous waste during storage. We are also developing a component-based waste for new materials. In our continued exploratory synthesis of compounds containing transition-metals, we were able to produce the new diphosphate phases CsNaCu(P2O7), Rb2Cu(P2O7) and CsNaCo(P2O7). A crystal chemical study has allowed us to identify new phosphates. Crystals of CsNaCu(P2O7) (Phase 1) is orthorhombic, crystallizes in space group Pmn21, with a = 5.147(8), b = 15.126(2), c = 9.717(2) Å, V = 756.20 Å3, R1 = 0.066 and Rb2Cu(P2O7) (Phase 2) is orthorhombic as well, crystallizes in space group Pmcn, with a = 5.183(8), b = 10.096(1), c = 15.146(3) Å, V = 793.55 Å3, R1 = 0.063, they have been obtained by high-temperature reaction of RbNO3, CsNO3, Cu(NO3)2, NaOH and (NH4)4P2O7. Synthetic crystals of the phosphate of copper and rubidium were studied in detail by us on the structures of Rb2Cu(P2O7) and Rb2Cu3(P2O7)2 - new alkali metal copper diphosphates (CHERNYATIEVA et al., 2008). Here we report the synthesis, the structure and the properties of the title compounds and we compare these phases with the previously discovered K2CuP2O7 (ELMAADI et al., 1995) and CsNaMnP2O7 (HUANG et al., 1998). These structures crystallize in other space groups, although their structures are also based on 2-D layers, formed by P2O7 groups combined with polyhedra of the transition metals (CHERNYATIEVA et al., 2012). A crystal chemical study has allowed us to identify even new diphosphates CsNaCu(P2O7) (Phase 3). Crystals of CsNaCoP2O7 is monoclinic, space group P 21/n, with a = 7,424(2), b = 7,648(1), c = 12,931(3)Å, ? = 90,71(2)° , V = 734.2(3) Å3 and R1 = 0.060. The structure is based framework of Co tetrahedra and P2O7 groups. The structure of the [Co(P2O7)]2-framework in more detail. The phosphate groups and tetrahedra coordinate cobalt ions form topology. This is a unique 4-coordination topology, where Co and P2O7 groups in the structure are topologically equivalent. References CHERNYATIEVA, A. P., KRIVOVICHEV, S. V., SPIRIDONOVA, D. V. (2008): International conference «Inorganic Materials» Dresden (2008) P3 - 143. CHERNYATIEVA, A. P, SPIRIDONOVA, D. V., KRIVOVICHEV, S. V. The crystal structures of two new synthetic compounds CsNaCu(P2O7) and Rb2Cu(P2O7), Acta Mineralogica-Petrographica (2012) Vol.7, p.25 EL MAADI, A., BOUKHARI, A., HOLT, E.M. (1995) Journal of Alloys Compounds, 223: 13-17. HUANG, Q., HWU, S. J., MO, X. H. (2001): Angewandte Chemie - International Edition, 40: 1690-1693.

  13. Synthesis, growth, structure determination and optical properties of chalcone derivative single crystal

    SciTech Connect

    Karthi, S., E-mail: girijaeaswaradas@gmail.com; Girija, E. K., E-mail: girijaeaswaradas@gmail.com [Department of Physics, Periyar University, Salem - 636011 (India)

    2014-04-24

    Acquiring large nonlinear optical (NLO) efficient organic material is essential for the development of optoelectronics and photonic devices. Chalcone is the donor - ? - acceptor - ? - donor (D-?-A-?-D) type conjugated molecule with appreciable hyperpolarizability of potential interest in NLO applications. The addition of vinyl and electron donor groups in the chalcone molecule may enhance the second harmonic generation (SHG) efficiency. Here we report the synthesis, crystal growth and characterization of a chalcone derivative 1-(4-methylphenyl)-5-(4-methoxyphenyl)-penta-2,4-dien-1-one (MPMPP). The MPMPP crystal was grown by slow evaporation solution growth technique from acetone. The grown crystal structure was studied by single crystal X-ray diffraction. The SHG efficiency of the grown crystal was determined by Kurtz and Perry method.

  14. Structure of cleaved (001) USb2 single crystal

    SciTech Connect

    Chen, Shao-ping [Los Alamos National Laboratory; Hawley, Marilyn [Los Alamos National Laboratory; Bauer, Eric D [Los Alamos National Laboratory; Stockum, Phil B [STANFORD UNIV.; Manoharan, Hari C [STANFORD UNIV

    2009-01-01

    We have achieved what we believe to be the first atomic resolution STM images for a uranium compound taken at room temperature. The a, b, and c lattice parameters in the images confirm that the USb{sub 2} crystals cleave on the (001) basal plane as expected. The a and b dimensions were equal, with the atoms arranged in a cubic pattern. Our calculations indicate a symmetric cut between Sb planes to be the most favorable cleavage plane and U atoms to be responsible for most of the DOS measured by STM. Some strange features observed in the STM will be discussed in conjunction with ab initio calculations. The purpose of this work is to demonstrate the power of scanning tunneling microscopy (STM) techniques combined with a theoretical underpinning to determine the surface atomic structure and properties of actinide materials, such as the quasi 2-dimensional uranium dipnictide USb{sub 2} single crystal, thereby contributing to the understanding of their surface structural and electronic properties. The members of this interesting UX{sub 2} (X=P, As, Sb, Bi) series of compounds display dual localized and itinerant 5f electron behavior within the same compound due to the hybridization of the 5f orbitals with the conduction band. With the exception of UO{sub 2}, which has to be studied at elevated temperature to generate enough carriers for STM imaging, STM techniques have not been applied successfully to the characterization of the surface atomic structure of any other single crystal actinide compound, to the best of our knowledge. However, STM has been used to a limited extent for the study of some cerium compounds. STM probes electronic properties at the atomic level and can directly provide information about the local density of filled and empty states (LDOS) states simultaneously. A STM topograph provides the local atomic arrangement and spacing of the atoms on the surface, local defect structures (e.g. steps, vacancies, and kink sites) and the presence of contaminants, all of which are averaged over when probed in photoemission studies. The quasi two-dimensional USb{sub 2} has a layered tetragonal structure that is easily cleaved and has been extensively studied by a number of different techniques, such as resistivity, Hall effect measurements, photoemission and angle-resolved photoemission spectroscopy, de Haas-van Alphen, neutron diffraction, nuclear magnetic resonance, and U{sup 238} Mossbauer spectroscopy techniques. Here, we provide local information about the surfaces of this interesting compound, which we find to contain a high density of defects.

  15. Revisiting the crystal structure and thermal properties of NaMgAl(oxalate)3 x 9 H2O/Cr(III): an extraordinary spectral hole-burning material.

    PubMed

    Riesen, Hans; Rae, A David

    2008-09-21

    We have reinvestigated the crystal structure and thermal properties of NaMgAl(oxalate)(3) x 9 H(2)O. In the thermal gravimetric analysis the steps of dehydration and decomposition/oxidation yield a mass change that is commensurate with 9 water molecules of hydration. Dehydration steps occur at 127, 171, and 201 degrees C whereas the oxalate ligand decomposes in steps at 403 and 424 degrees C with a final oxidation step at 692 degrees C. A refinement of the single crystal X-ray diffraction data taken at 200 K affirms the P3c1 space group with nine water molecules of hydration and unit cell parameters a = b = 16.7349(2) A and c = 12.6338(1) A with Z = 6. The structures can be described in terms of modulations of an idealised Z = 1 structure in P3lm. T-Cycle experiments of spectral holes in the R(1)-line yield a single Gaussian barrier with T(0) +/- sigma(T) of 46 +/- 21 K and three barriers with 40 +/- 12, 70 +/- 10, 107 +/- 5 K for perprotonated and partially deuterated (46%) NaMgAl(oxalate)(3) x 9 H(2)O/Cr(III) 0.5%, respectively. PMID:18728879

  16. Novel photonic crystal cavities and related structures.

    SciTech Connect

    Luk, Ting Shan

    2007-11-01

    The key accomplishment of this project is to achieve a much more in-depth understanding of the thermal emission physics of metallic photonic crystal through theoretical modeling and experimental measurements. An improved transfer matrix technique was developed to enable incorporation of complex dielectric function. Together with microscopic theory describing emitter radiative and non-radiative relaxation dynamics, a non-equilibrium thermal emission model is developed. Finally, experimental methodology was developed to measure absolute emissivity of photonic crystal at high temperatures with accuracy of +/-2%. Accurate emissivity measurements allow us to validate the procedure to treat the effect of the photonic crystal substrate.

  17. Crystal structure-crystal chemistry relationships in the zeolites erionite and offretite

    Microsoft Academic Search

    A. GUALTIERI; G. ARTIOLI; E. PASSAGLIA; S. BIGI; A. VIANI; J. C. HANSON

    This study clarifies the crystal structure variations and relationships in the zeolites eri- onite and offretite. The crystal structure analyses used Rietveld analysis of X-ray powder diffraction data, obtained both by synchrotron radiation and conventional X-ray sources, and on diffraction patterns obtained by transmission electron microscopy. The framework Al atoms in erionite are preferentially located in the single six-membered ring

  18. Synthesis, crystal structure, characterization and DFT studies of L-valine L-valinium hydrochloride

    NASA Astrophysics Data System (ADS)

    Moitra, Sweta; Kumar Seth, Saikat; Kar, Tanusree

    2010-06-01

    A new nonlinear optical material L-valine L-valinium hydrochloride (VHCl) has been synthesized and identified by CHN test, FT-IR spectroscopy and XRD analysis. Formation of new crystal has been confirmed by single crystal X-ray diffraction analysis. VHCl crystallizes in monoclinic system with cell parameters a=11.144(2) Å, b=5.179(9) Å, c=13.028(2) Å, ?=111.85(3)°. Thermal stability of the crystal was investigated using thermogravimetric and differential thermal analysis studies. The suitability of this material for NLO application was studied by optical transmission studies and second harmonic generation (SHG) efficiency measurement by powder method. SHG efficiency of VHCl is found to be comparable to KDP. The molecular geometries and electronic structure of VHCl were calculated at the DFT level using the hybrid exchange-correlation functional, BLYP, PW91, PBE and BP.

  19. Fluoride crystals: materials for near-infrared solid state lasers

    NASA Astrophysics Data System (ADS)

    Parisi, Daniela; Veronesi, Stefano; Volpi, Azzurra; Gemmi, Mauro; Tonelli, Mauro; Cassanho, Arlete; Jenssen, Hans P.

    2013-07-01

    In this work we present an overview of the best 2?m laser results obtained in Tm-doped fluoride hosts LiYF4(YLF), LiLuF4 (LLF) and BaY2F8 (BYF) and we report on the growth, spectroscopy and first laser test emission of a novel mixed material BaYLuF8 (BYLF), interesting as a variant of BYF material with a partial substitution of Y3+ ions by Lu3+. The novel host is interesting mainly because indications are that the mixed crystal would be sturdier than BYF. The addition of Lutetium would improve the thermo-mechanical properties going into the direction of high power applications, as suggest from works on YLF and its isomorph LLF. A detailed description of Czochralski growth of fluoride laser materials is provided, focusing on the growth parameters of the novel BYLF:Tm3+12% material grown. With regard of spectroscopy analysis, we report on the results obtained with BYLF host. Detailed absorption, fluorescence and lifetime measurements have been performed focusing on the 3H4 and 3F4 manifolds, the pumping and upper laser level. Moreover diode pumped CW laser emission at 2 ?m has been achieved in BYLF: Tm3+12% sample obtaining a slope efficiency of about 28% with respect to the absorbed power.

  20. Mechanics of Materials and Structures

    E-print Network

    Yao, Y. Lawrence

    the effects of the anisotropic me- chanical properties. It is of further interest to investigate the response¯14), of aluminum single crystals are studied. Anisotropic slip line theory is employed for the construction of slip as a shock pulse. The process is considered to be primarily mechanical without any thermal effects

  1. Structural Materials for Innovative Nuclear Systems

    SciTech Connect

    Yvon, Pascal [Commissariat a l'energie atomique - CEA (France)

    2011-07-01

    This series of slides deal with: the goals for advanced fission reactor systems; the requirements for structural materials; a focus on two important types of materials: ODS and CMC; a focus on materials under irradiation (multiscale modelling, experimental simulation, 'smart' experiments in materials testing reactors); some concluding remarks.

  2. Crystal Structure and Pair Potentials: A Molecular-Dynamics Study

    Microsoft Academic Search

    M. Parrinello; A. Rahman

    1980-01-01

    With use of a Lagrangian which allows for the variation of the shape and size of the periodically repeating molecular-dynamics cell, it is shown that different pair potentials lead to different crystal structures.

  3. Broadband super-collimation in a hybrid photonic crystal structure

    E-print Network

    Hamam, Rafif E.

    We propose a two dimensional (2D) photonic crystal (PhC) structure that supports super-collimation over a large frequency range (over 4 times that of a traditional square lattice of holes). We theoretically and numerically ...

  4. Rearrangement of dislocation structures in the aging of ice single crystals

    E-print Network

    Miguel-Lopez, Carmen

    relaxation during aging are seen as the origin of the acceleration effect. The interplay between dislocation; Strain gradient plasticity 1. Introduction In crystalline materials, aging of the microstructure mayRearrangement of dislocation structures in the aging of ice single crystals V. Taupin a , T

  5. Radiation effects on structural materials

    SciTech Connect

    Ghoniem, N.M.

    1991-06-28

    This report discusses the following topics on the effect radiation has on thermonuclear reactor materials: Atomic Displacements; Microstructure Evolution; Materials Engineering, Mechanics, and Design; Research on Low-Activation Steels; and Research Motivated by Grant Support.

  6. Teaching Mineralogy with Crystal Structure Databases and Visualization Software

    NSDL National Science Digital Library

    Kent Ratajeski

    2002-01-01

    This resource collection provides information on how to incorporate crystal structure databases and 3-D visualization software into undergraduate mineralogy courses. Features include background information for teachers on how to teach with data, models, and visualizations; commentary on the benefits of physical versus virtual models; and a set of links to online crystal structure databases. There are also links to visualization software, tutorials, and example exercises and activities.

  7. Allophycocyanin and phycocyanin crystal structures reveal facets of phycobilisome assembly.

    PubMed

    Marx, Ailie; Adir, Noam

    2013-03-01

    X-ray crystal structures of the isolated phycobiliprotein components of the phycobilisome have provided high resolution details to the description of this light harvesting complex at different levels of complexity and detail. The linker-independent assembly of trimers into hexamers in crystal lattices of previously determined structures has been observed in almost all of the phycocyanin (PC) and allophycocyanin (APC) structures available in the Protein Data Bank. In this paper we describe the X-ray crystal structures of PC and APC from Synechococcus elongatus sp. PCC 7942, PC from Synechocystis sp. PCC 6803 and PC from Thermosynechococcus vulcanus crystallized in the presence of urea. All five structures are highly similar to other PC and APC structures on the levels of subunits, monomers and trimers. The Synechococcus APC forms a unique loose hexamer that may show the structural requirements for core assembly and rod attachment. While the Synechococcus PC assembles into the canonical hexamer, it does not further assemble into rods. Unlike most PC structures, the Synechocystis PC fails to form hexamers. Addition of low concentrations of urea to T. vulcanus PC inhibits this proteins propensity to form hexamers, resulting in a crystal lattice composed of trimers. The molecular source of these differences in assembly and their relevance to the phycobilisome structure is discussed. PMID:23201474

  8. Large single domain 123 material produced by seeding with single crystal rare earth barium copper oxide single crystals

    DOEpatents

    Todt, Volker (Lemont, IL); Miller, Dean J. (Darien, IL); Shi, Donglu (Oak Park, OH); Sengupta, Suvankar (Columbus, OH)

    1998-01-01

    A method of fabricating bulk YBa.sub.2 Cu.sub.3 O.sub.x where compressed powder oxides and/or carbonates of Y and Ba and Cu present in mole ratios to form YBa.sub.2 Cu.sub.3 O.sub.x are heated in the presence of a Nd.sub.1+x Ba.sub.2-x Cu.sub.3 O.sub.y seed crystal to a temperature sufficient to form a liquid phase in the YBa.sub.2 Cu.sub.3 O.sub.x while maintaining the seed crystal solid. The materials are slowly cooled to provide a YBa.sub.2 Cu.sub.3 O.sub.x material having a predetermined number of domains between 1 and 5. Crack-free single domain materials can be formed using either plate shaped seed crystals or cube shaped seed crystals with a pedestal of preferential orientation material.

  9. Growth and characterization studies of sodium Di(L-Malato) borate bulk single crystal: A promising nonlinear optical material

    NASA Astrophysics Data System (ADS)

    Senthil, A.; Loganayaki, M.; Lenin, M.; Ramasamy, P.

    2012-06-01

    A semi-organic nonlinear optical material, sodium di(L-malato) borate (NaDMB) has been synthesized. Optically good quality bulk single crystal of NaDMB was successfully grown by slow evaporation solution technique (SEST) and Sankaranarayanan-Ramasamy (SR) method at 36 °C. Transparent, colourless crystal of size 22 mm X 8 mm X 6 mm with well defined morphology was grown by SEST and <100> oriented unidirectional bulk single crystal of size 48 mm length and 16 mm diameter was grown by SR method. The grown crystals were subjected to single crystal X-ray diffraction studies. The crystal belongs to monoclinic structure with space group P21. The grown crystals were characterized by UV-vis studies. The structural perfection of the grown crystal has been analyzed by high-resolution X-ray diffraction (HRXRD) rocking curve measurements. The differential thermal (DTA) and thermogravimetric (TG) analysis traces reveal the thermal stability of the sample. The second-harmonic generation efficiency was estimated by Kurtz and Perry powder technique.

  10. crystals

    NASA Astrophysics Data System (ADS)

    Badalyan, A.; Hovsepyan, R.; Mantashyan, P.; Mekhitaryan, V.; Drampyan, R.

    2014-07-01

    A novel combined interferometric-mask method for the formation of micro- and nanometric scale three-dimensional (3D) rotational symmetry quasi-crystalline refractive lattice structures in photorefractive materials is demonstrated experimentally. The method is based on micrometric scale spatial modulation of the light by amplitude mask in the radial directions and along the azimuthal angle and the use of counter-propagating beam geometry building up Gaussian standing wave, which defines the light modulation in the axial direction with half-wavelength periodicity. 3D intensity pattern can be represented as numerous mask-generated 2D quasi-periodic structures located in each anti-node of the standing wave. The formed 3D intensity distributions of the optical beams can be imparted into the photorefractive medium thus creating the micro- and sub-micrometric scale 3D refractive index volume lattices. The used optical scheme allows also the formation of 2D lattices by removing the back-reflecting mirror. 2D and 3D refractive lattices were recorded with the use of 532 nm laser beam and rotational symmetry mask in doped lithium niobate crystals and were tested by the probe beam far-field diffraction pattern imaging and direct observation by phase microscope. The formed rotational symmetry 3D refractive structures have the periods of 20-60 ?m in the radial directions, 60 ?m along the azimuthal angle and half-wavelength 266 nm in the axial direction.

  11. Effect of crystallization time on the physico-chemical and catalytic properties of the hierarchical porous materials

    SciTech Connect

    Xu, Ling [College of Chemistry, Jilin University, JieFang Road 2519, Changchun 130021 (China) [College of Chemistry, Jilin University, JieFang Road 2519, Changchun 130021 (China); College of Chemistry and Chemical Engineering, Inner Mongolia University for Nationalities, Tongliao 028000 (China); Ma, Yuanyuan; Ding, Wenli [College of Chemistry, Jilin University, JieFang Road 2519, Changchun 130021 (China)] [College of Chemistry, Jilin University, JieFang Road 2519, Changchun 130021 (China); Guan, Jingqi, E-mail: guanjq@jlu.edu.cn [College of Chemistry, Jilin University, JieFang Road 2519, Changchun 130021 (China)] [College of Chemistry, Jilin University, JieFang Road 2519, Changchun 130021 (China); Wu, Shujie [College of Chemistry, Jilin University, JieFang Road 2519, Changchun 130021 (China)] [College of Chemistry, Jilin University, JieFang Road 2519, Changchun 130021 (China); Kan, Qiubin, E-mail: qkan@mail.jlu.edu.cn [College of Chemistry, Jilin University, JieFang Road 2519, Changchun 130021 (China)] [College of Chemistry, Jilin University, JieFang Road 2519, Changchun 130021 (China)

    2010-09-15

    A series of hierarchical porous materials were prepared by a dual template method. The effect of different crystallization time on the channel architecture, morphology, acid performance of the hierarchical porous materials was investigated. X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy, nitrogen adsorption and {sup 27}Al nuclear magnetic resonance were performed to obtain information on the physico-chemical properties of the materials. It was shown that the change in crystallization time could influence the structure/texture and surface acid properties of the hierarchical porous materials. In addition, alkylation of phenol with tert-butanol reaction was carried out to investigate the catalytic performance of the hierarchical porous materials. The results showed that the catalytic activity of the hierarchical porous materials and the selectivity to the bulkly product 2,4-di-tert-butyl-phenol decreased with processing time.

  12. Quantitative crystal structure descriptors from multiplicative congruential generators.

    PubMed

    Hornfeck, Wolfgang

    2012-03-01

    Special types of number-theoretic relations, termed multiplicative congruential generators (MCGs), exhibit an intrinsic sublattice structure. This has considerable implications within the crystallographic realm, namely for the coordinate description of crystal structures for which MCGs allow for a concise way of encoding the numerical structural information. Thus, a conceptual framework is established, with some focus on layered superstructures, which proposes the use of MCGs as a tool for the quantitative description of crystal structures. The multiplicative congruential method eventually affords an algorithmic generation of three-dimensional crystal structures with a near-uniform distribution of atoms, whereas a linearization procedure facilitates their combinatorial enumeration and classification. The outlook for homometric structures and dual-space crystallography is given. Some generalizations and extensions are formulated in addition, revealing the connections of MCGs with geometric algebra, discrete dynamical systems (iterative maps), as well as certain quasicrystal approximants. PMID:22338652

  13. Spectroscopic and structural studies of L-arginine doped Potassium Dihydrogen Phosphate crystals

    NASA Astrophysics Data System (ADS)

    Govani, Jayesh; Botez, Cristian; Durrer, William; Manciu, Felicia

    2009-03-01

    We report in this study the spectroscopic and structural characterization of standard and L-arginine doped potassium dihydrogen phosphate crystals synthesized by a solution growth technique. The infrared absorption and Raman results demonstrate chemical functionalization between the amino (NH3^+) groups of the organic material and the phosphate units of the inorganic crystals. This affirmation, which also implies the achievement of successful doping, is supported by the existence of extra vibrational lines in the IR and Raman spectra of L-arginine doped potassium dihydrogen phosphate crystals; these vibrational lines exhibit shifting towards lower frequencies as compared with the characteristic bands of L-arginine. Incorporation of the amino acid into the structure of the inorganic material is revealed by X-ray diffraction results also, where the shifting of diffraction lines and the appearance of a new one are observed.

  14. Macrofiber structure and the dynamics of sickle cell hemoglobin crystallization.

    PubMed

    Potel, M J; Wellems, T E; Vassar, R J; Deer, B; Josephs, R

    1984-08-25

    Fibers of deoxyhemoglobin S undergo spontaneous crystallization by a mechanism involving a variety of intermediate structures. These intermediate structures, in common with the fiber and crystal, consist of Wishner-Love double strands of hemoglobin S molecules arranged in different configurations. The structure of one of the key intermediates linking the fiber and crystal, called a macrofiber, has been studied by a variety of analytical procedures. The results of the analysis indicate that the intermediates involved in the fiber to crystal transition have many common structural features. Fourier analysis of electron micrographs of macrofibers confirms that they are composed of Wishner-Love double strands of hemoglobin molecules. Electron micrographs of macrofiber cross-sections reveal that the arrangement of the double strands in macrofibers resembles that seen in micrographs of the a axis projection of the crystal. This orientation provides an end-on view of the double strands which appear as paired dumb-bell-like masses. The structural detail becomes progressively less distinct towards the edge of the particle due to twisting of the double strands about the particle axis. Serial sections of macrofibers confirm that these particles do indeed rotate about their axes. The twist of the particle is right handed and its average pitch is 10,000 A. The effect of rotation on the appearance of macrofiber cross-sections 300 to 400 A thick can be simulated by a 15 degrees rotation of an a axis crystal projection. The relative polarity of the double strands in macrofibers and crystals can be determined easily by direct inspection of the micrographs. In both macrofibers and crystals they are in an anti-parallel array. On the basis of these observations we conclude that crystallization of macrofibers involves untwisting and alignment of the double strands. PMID:6481805

  15. Crystal structure of Bacillus anthracis transpeptidase enzyme CapD.

    SciTech Connect

    Wu, R.; Richter, S.; Zhang, R.; Anderson, V. J.; Missiakas, D.; Joachimiak, A.; Biosciences Division; Univ. of Chicago

    2009-09-04

    Bacillus anthracis elaborates a poly-{gamma}-d-glutamic acid capsule that protects bacilli from phagocytic killing during infection. The enzyme CapD generates amide bonds with peptidoglycan cross-bridges to anchor capsular material within the cell wall envelope of B. anthracis. The capsular biosynthetic pathway is essential for virulence during anthrax infections and can be targeted for anti-infective inhibition with small molecules. Here, we present the crystal structures of the {gamma}-glutamyltranspeptidase CapD with and without {alpha}-l-Glu-l-Glu dipeptide, a non-hydrolyzable analog of poly-{gamma}-d-glutamic acid, in the active site. Purified CapD displays transpeptidation activity in vitro, and its structure reveals an active site broadly accessible for poly-{gamma}-glutamate binding and processing. Using structural and biochemical information, we derive a mechanistic model for CapD catalysis whereby Pro{sup 427}, Gly{sup 428}, and Gly{sup 429} activate the catalytic residue of the enzyme, Thr{sup 352}, and stabilize an oxyanion hole via main chain amide hydrogen bonds.

  16. Structural materials for cryogenic applications

    Microsoft Academic Search

    J. M. Wells; R. Kossowsky; W. A. Logsdon; R. Daniel

    1976-01-01

    Characterization, mechanical and fracture mechanics property and magnetic property determinations, and metallurgical and fractographic evaluations on the FY76 materials, namely Pyromet 538 (21 Cr-6 Ni-9 Mn) and A286 stainless steels were completed. Fracture toughness values at 4K for GTA Weldments in Pyromet 538 with matching composition filler material were only about 50% of that of the unwelded material, whereas fracture

  17. Rhombohedral cubic semiconductor materials on trigonal substrate with single crystal properties and devices based on such materials

    NASA Technical Reports Server (NTRS)

    Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor); King, Glen C. (Inventor); Elliott, James R. (Inventor)

    2012-01-01

    Growth conditions are developed, based on a temperature-dependent alignment model, to enable formation of cubic group IV, group II-V and group II-VI crystals in the [111] orientation on the basal (0001) plane of trigonal crystal substrates, controlled such that the volume percentage of primary twin crystal is reduced from about 40% to about 0.3%, compared to the majority single crystal. The control of stacking faults in this and other embodiments can yield single crystalline semiconductors based on these materials that are substantially without defects, or improved thermoelectric materials with twinned crystals for phonon scattering while maintaining electrical integrity. These methods can selectively yield a cubic-on-trigonal epitaxial semiconductor material in which the cubic layer is substantially either directly aligned, or 60 degrees-rotated from, the underlying trigonal material.

  18. Structure and local structure of perovskite based materials

    NASA Astrophysics Data System (ADS)

    Rossell Abrodos, Marta Dacil

    Perovskites, with general formula ABX3, where A and B are cations and X is an anion, form a very important class of inorganic crystals whose physical properties are extensively used in many technological applications. The basic, so-called aristotype structure, consists of an infinite array of corner-linked anion octahedra, with the A cations in the spaces between the octahedra and a B cation at the center of each octahedron. Interesting physical properties are often related to the flexibility of the perovskite structure to deform or to form non-stoichiometric compositions. In this thesis, four perovskite-related systems are studied. Transmission electron microscopy (TEM) is of prime interest to analyze the influence of the structure and microstructure on the physical properties of these systems. (1) The anion-deficient Sr4Fe6O12+delta (delta < 1) derivatives. These materials are mixed conducting oxides with high oxygen and electronic conductivity. A complete characterization of the structure of these anion-deficient compounds is deduced from electron diffraction and high-resolution TEM. The presence of anion vacancies in the Sr4Fe6O12+delta (delta < 1) structure is suggested to have an influence on the transport properties. (2) The CaRMnSnO6 (R = La, Pr, Nd, Sm-Dy) double perovskites. A random distribution of the Ca and R cations over the A positions and Mn and Sn cations over the B positions is found. Due to a random distribution of the Mn 3+ and Sn4+ cations, a spin glass behavior was found for CaLaMnSnO6. (3) The K3AlF6 elpasolite-type (or ordered double perovskite) structure. This compound is of high technological importance since it is a basic component of the melts for low temperature electrolysis in aluminum smelting. A sequence of phase transitions at different temperatures in K3AlF6 along with the data on unit cell dimensions and space symmetry of three major polymorphs is reported. (4) Ca 2Fe2O5 brownmillerite-type thin films deposited on three different perovskite-type substrates. TEM allows to demonstrate that minor variations in the lattice mismatch of the Ca2Fe2O 5 film and the three different substrates strongly determine the growth direction of the films. Thus, misfit stress clearly influences the structure and the microstructure of epitaxial films.

  19. Sol–gel hydrothermal synthesis of strontium hexaferrite nanoparticles and the relation between their crystal structure and high coercivity properties

    Microsoft Academic Search

    Thi Minh Hue Dang; Viet Dung Trinh; Doan Huan Bui; Manh Huong Phan; Dang Chinh Huynh

    2012-01-01

    Hard magnetic strontium hexaferrite SrFe12O19 nanoparticles were synthesized by the sol–gel hydrothermal method. The factors affecting the synthesized process, such as the mole proportion of the reactants, pH, temperature, the hydrothermal conditions and the calcination process, have been investigated. The crystal structures of these materials were refined by Rietveld method. The obtained materials have single crystal phase, equal nano-size, plate

  20. BRIEF COMMUNICATION: Active materials and adaptive structures

    Microsoft Academic Search

    Roshdy George S. Barsoum

    1997-01-01

    This paper gives a brief discussion of the ONR program on active materials and adaptive structures, and addresses its objectives and issues as they relate to naval applications. The main focus is on the mechanics tools necessary for the design of this new class of structures. A review of the research in the mechanics of high-strain active materials and engineering

  1. Formulation of phase-field energies for microstructure in complex crystal structures

    NASA Astrophysics Data System (ADS)

    Yang, Lun; Dayal, Kaushik

    2010-02-01

    The unusual properties of many multifunctional materials originate from a structural phase transformation and consequent martensitic microstructure. Phase-field models are typically used to predict the formation of microstructural patterns and subsequent evolution under applied loads. However, formulating a phase-field energy with the correct equilibrium crystal structures and that also respects the crystallographic symmetry is a formidable task in complex materials. This paper presents a simple method to construct such energy density functions for phase-field modeling. The method can handle complex equilibrium structures and crystallographic symmetry with ease. We demonstrate it on a shape memory alloy with 12 monoclinic variants.

  2. Crystal and quasicrystal structures in Al-Mn-Si alloys

    Microsoft Academic Search

    Veit Elser; C. L. Henley

    1985-01-01

    It is shown that the alpha-(AlMnSi) crystal structure is closely (and systematically) related to that of the icosahedral Al-Mn-Si alloys. Using a modification of the 'projection' method of generating icosahedral structures from six-dimensional lattices, a simple description of the alpha-(AlMnSi) structure is found. This structure, and (it is conjectured) the icosahedral one, can also be described as a packing of

  3. Structural integrity of intelligent materials and structures

    NASA Astrophysics Data System (ADS)

    Sullivan, Brian J.; Buesking, Kent W.

    1994-02-01

    This report focuses on the development of micromechanical algorithms for shape memory alloy composite materials. The composite cylinders assemblage algorithm was utilized to determine the effective thermomechanical properties of shape memory alloy composites. The mathematical development based on this micromechanical model was coded and exercised to predict the response of shape memory alloy fiber/elastomer matrix composites to arbitrary mechanical and thermal loadings.

  4. Fabrication of large binary colloidal crystals with a NaCl structure

    PubMed Central

    Vermolen, E. C. M.; Kuijk, A.; Filion, L. C.; Hermes, M.; Thijssen, J. H. J.; Dijkstra, M.; van Blaaderen, A.

    2009-01-01

    Binary colloidal crystals offer great potential for tuning material properties for applications in, for example, photonics, semiconductors and spintronics, because they allow the positioning of particles with quite different characteristics on one lattice. For micrometer-sized colloids, it is believed that gravity and slow crystallization rates hinder the formation of high-quality binary crystals. Here, we present methods for growing binary colloidal crystals with a NaCl structure from relatively heavy, hard-sphere-like, micrometer-sized silica particles by exploring the following external fields: electric, gravitational, and dielectrophoretic fields and a structured surface (colloidal epitaxy). Our simulations show that the free-energy difference between the NaCl and NiAs structures, which differ in their stacking of the hexagonal planes of the larger spheres, is very small (?0.002 kBT). However, we demonstrate that the fcc stacking of the large spheres, which is crucial for obtaining the pure NaCl structure, can be favored by using a combination of the above-mentioned external fields. In this way, we have successfully fabricated large, 3D, oriented single crystals having a NaCl structure without stacking disorder. PMID:19805259

  5. New crystal structural families of lanthanide chloride alcohol/water complexes

    SciTech Connect

    Chakoumakos, Bryan C [ORNL; Custelcean, Radu [ORNL; Ramey, Joanne Oxendine [ORNL; Boatner, Lynn A [ORNL

    2012-01-01

    The exploration of lanthanide chloride compounds as possible scintillation materials for gamma ray and neutron detection has led to the discovery of several new families of crystal structures with the general formula LnCl3(CH3OH)x(H2O)y. The specific crystal structure depends on the water/methanol content and lanthanide ion. The coordination of the light (large) lanthanides is the typical value of 8 and reduces to 7 for the heavier (small) lanthanides. The binding energy of water versus alcohol ligands is comparable, so that if water is present in the system, it is typically incorporated as a ligand in the crystal. In these crystals, the molecular adducts occur as monomers, dimers, and dichloro-bridged chains. These, in turn, form 3-D frameworks through H-bonds to the Cl atoms. Other distinct crystal structures are predicted, given the volume changes due to the lanthanide contraction, the water content of the crystal growth solutions, and the specific halide.

  6. Liquid Crystal Photonic Band Gap Materials: The Tunable Electromagnetic Vacuum

    Microsoft Academic Search

    Kurt Busch

    2000-01-01

    Photonic-Band-Gap (PBG) materials are a distinct class of dielectrics which facilitate the control over both propagation of light and the inhibition of spontaneous emission of light from atoms and molecules. The successful fabrication of such structures ( A. Birner et al., Phys. Stat. Sol (a) 165), 111 (1998); J.E.G.J. Wijnhoven and W.L. Vos, Science 281, 802 (1998) represents a great

  7. Crystal structure refinement of aluminian lizardite-2H2

    Microsoft Academic Search

    MARIA FRANCA BRIGATTI; E RMANNO GALLI; L UCA MEDICI; LUCIANO POPPI

    1997-01-01

    Well-crystallized euhedral crystals of aluminian lizardite-2 H2 2.35 0.06 0.07 0.52 were found near Schio (Vicenza, Italy). To gain insight into the role (Si Al )O (OH) 1.41 0.59 5.00 4.00 of a high Al content lizardite, chemical analyses and single-crystal X-ray data collection were conducted. Structure refinement, completed in space groupP63 (agreement factor R 5 0.034), gives mean T-O

  8. Elastic octopoles and colloidal structures in nematic liquid crystals.

    PubMed

    Chernyshuk, S B; Tovkach, O M; Lev, B I

    2014-03-01

    We propose a simple theoretical model which explains the formation of dipolar two- (2D) and three-dimensional (3D) colloidal structures in nematic liquid crystals. The colloidal particles are treated as effective hard spheres interacting via their elastic dipole, quadrupole, and octopole moments. It is shown that the octopole moment plays an important role in the formation of 2D and 3D nematic colloidal crystals. We generalize this assumption to the case of an external electric field and theoretically explain a giant electrostriction effect in 3D crystals observed recently. PMID:24730862

  9. Band structure engineering of two-dimensional magnonic vortex crystals

    NASA Astrophysics Data System (ADS)

    Behncke, Carolin; Hänze, Max; Adolff, Christian F.; Weigand, Markus; Meier, Guido

    2015-06-01

    Magnonic vortex crystals are studied via scanning transmission x-ray microscopy and ferromagnetic-resonance spectroscopy. We investigate a two-dimensional vortex crystal by imprinting waves with tunable wave vectors. The dispersion relation ? (k ) is determined via ferromagnetic-resonance spectroscopy with a tunable frequency and wave vector for two vortex core polarization patterns that are adjusted by self-organized state formation prior to the measurement. We demonstrate that the band structure of the crystal is reprogrammed by tuning the vortex polarizations.

  10. Modulated structures in electroconvection in nematic liquid crystals.

    PubMed

    Komineas, S; Zhao, H; Kramer, L

    2003-03-01

    Motivated by experiments in electroconvection in nematic liquid crystals with homeotropic alignment we study the coupled amplitude equations describing the formation of a stationary roll pattern in the presence of a weakly damped mode that breaks isotropy. The equations can be generalized to describe the planarly aligned case if the orienting effect of the boundaries is small, which can be achieved by a destabilizing magnetic field. The slow mode represents the in-plane director at the center of the cell. The simplest uniform states are normal rolls, which may undergo a pitchfork bifurcation to abnormal rolls with a misaligned in-plane director. We present a new class of defect-free solutions with spatial modulations perpendicular to the rolls. In a parameter range where the zigzag instability is not relevant these solutions are stable attractors, as observed in experiments. We also present two-dimensionally modulated states with and without defects which result from the destabilization of the one-dimensionally modulated structures. Finally, for no (or very small) damping, and away from the rotationally symmetric case, we find static chevrons made up of a periodic arrangement of defect chains (or bands of defects) separating homogeneous regions of oblique rolls with very small amplitude. These states may provide a model for a class of poorly understood stationary structures observed in various highly conducting materials ("prechevrons" or "broad domains"). PMID:12689082

  11. Nitric Oxide Myoglobin: Crystal Structure and Analysis of Ligand Geometry

    E-print Network

    Phillips, George N. Jr.

    Nitric Oxide Myoglobin: Crystal Structure and Analysis of Ligand Geometry Eric Allen Brucker,1 John School of Medicine, Cleveland, Ohio ABSTRACT The structure of the ferrous nitric oxide form of native, the rate of nitric oxide dissociation from myoglobin increases tenfold. Proteins 30:352­356, 1998. 1998

  12. Hexagonal structures for two-dimensional photonic crystals

    Microsoft Academic Search

    D. Cassagne; C. Jouanin; D. Bertho

    1996-01-01

    Periodic dielectric structures have been recently proposed to inhibit spontaneous emission in semiconductors. From this suggestion, the new concepts of photonic band gap and photonic crystal have been developed. Zero-threshold lasers, waveguides, antenna substrates, filters and polarizers are promising applications. We propose a new class of two-dimensional periodic dielectric structures with hexagonal symmetry. We study the gap opening according to

  13. Protein Structures Total Chemical Synthesis and X-ray Crystal

    E-print Network

    Bang, Duhee

    in Scheme 1b. Data for the synthesis of native ubiquitin are shown in Figure 1. The C-terminal peptide and the peptide-a thioesters were prepared by solid-phase peptide synthesis by using manual stepwise BocProtein Structures Total Chemical Synthesis and X-ray Crystal Structure of a Protein Diastereomer

  14. Predicting crystal structure by merging data mining with quantum mechanics

    E-print Network

    Ceder, Gerbrand

    ARTICLES Predicting crystal structure by merging data mining with quantum mechanics CHRISTOPHER C@mit.edu Published online: 9 July 2006; doi:10.1038/nmat1691 Modern methods of quantum mechanics have proved with quantum mechanics if an algorithm to direct the search through the large space of possible structures

  15. Synthesis, crystal structure, and magnetic properties of the oxometallates KBaMnO4 and KBaAsO4

    NASA Astrophysics Data System (ADS)

    zur Loye, Karl D.; Chance, W. Michael; Yeon, Jeongho; zur Loye, Hans-Conrad

    2014-11-01

    Single crystals of KBaMnO4 and KBaAsO4 were grown using the hydroflux method and characterized by single crystal X-ray diffraction. Both compounds crystallize in the orthorhombic space group Pnma with a = 7.7795(4) Å, b = 5.8263(3) Å, and c = 10.2851(5) Å for the manganate and a = 7.7773(10) Å, b = 5.8891(8) Å, and c = 10.3104(13) Å for the arsenate. The materials exhibit a three-dimensional crystal structure consisting of isolated MnO43- or AsO43- tetrahedra, with the charge balance maintained by K+ and Ba2+. Each tetrahedron is surrounded by six K+ and five Ba2+, and shares its corner/edge with KO10 polyhedra and corner/edge/face with BaO9 polyhedra, respectively. The crystal growth, crystal structure and magnetic properties are discussed.

  16. Photonic crystal and photonic wire device structures

    Microsoft Academic Search

    Richard De La Rue; Marc Sorel; Nigel Johnson; Faiz Rahman; Charles Ironside; Lee Cronin; Ian Watson; Robert Martin; Chongjun Jin; Pierre Pottier; Harold Chong; Marco Gnan; Aju Jugessur; Edilson Camargo; Grant Erwin; Iraklis Ntakis; Lois Hobbs; Hua Zhang; Mario Armenise; Caterina Ciminelli; Dominique Coquillat

    2005-01-01

    Photonic devices that exploit photonic crystal (PhC) principles in a planar environment continue to provide a fertile field of research. 2D PhC based channel waveguides can provide both strong confinement and controlled dispersion behaviour. In conjunction with, for instance, various electro-optic, thermo-optic and other effects, a range of device functionality is accessible in very compact PhC channel-guide devices that offer

  17. Cambridge Structural Database as a tool for studies of general structural features of organic molecular crystals

    NASA Astrophysics Data System (ADS)

    Kuleshova, Lyudmila N.; Antipin, Mikhail Yu

    1999-01-01

    The review surveys and generalises data on the use of the Cambridge Structural Database (CSD) for studying and revealing general structural features of organic molecular crystals. It is demonstrated that software and facilities of the CSD allow one to test the applicability of a number of known concepts of organic crystal chemistry (the principle of close packing, the frequency of occurrence of space groups, the preferred formation of centrosymmetrical molecular crystals, etc.) on the basis of abundant statistical data. Examples of the use of the Cambridge Structural Database in engineering of molecular crystals and in the systematic search for compounds with specified properties are given. The bibliography includes 122 references.

  18. LTA structures and materials technology. [airships

    NASA Technical Reports Server (NTRS)

    Mayer, N. J.

    1975-01-01

    The state-of-the-art concerning structures and materials technology is reviewed. It is shown that many present materials developments resulting from balloon and aircraft research programs can be applied to new concepts in LTA vehicles. Both buoyant and semi-buoyant vehicles will utilize similar approaches to solving structural problems and could involve pressurized non-rigid and unpressurized rigid structures. System designs common to both and vital to structural integrity will include much of the past technology as well. Further research is needed in determination of structural loads, especially in future design concepts.

  19. Structure and mechanical properties of biogenic single calcite crystals

    NASA Astrophysics Data System (ADS)

    Aizenberg, Joanna; Weiner, Steve; Addadi, Lia

    2000-03-01

    Composite materials, in which the organic host is stiffened by guest crystalline particles, are widely used in nature (bones, teeth, mollusk shells) and are produced synthetically by man (fiber-reinforced composites). Organisms also produce a different type of composite in which the host is a single crystal and the guests are macromolecules occluded in an orderly fashion within the crystal. The best-studied examples, to date, are skeletal elements composed of a single calcite crystal. These skeletons have unique mechanical properties, and fracture with a glassy conchoidal surface, which is quite different from the smooth planar cleavage of pure calcite. The specific positions of macromolecules in calcite crystals were identified by in vitro crystallization experiments and synchrotron X-ray studies. We show that the occluded macromolecules introduced specifically along crystallographic planes that are oblique to the cleavage planes of calcite strengthen the material against failure by both absorbing and deviating the advancing cracks. These novel, "reverse" fiber-reinforced, composites may be just one example of strategies used in nature for producing materials with improved properties.

  20. Structural and multiferroic behavior of a new Bi2FeMoO6 material

    NASA Astrophysics Data System (ADS)

    Ravi, S.; Senthilkumar, C.

    2015-06-01

    A new multiferroic Bi2FeMoO6 was synthesized by chemical route. The crystal structure was found to be distorted from cubic double perovskite structure, has rhombohedral symmetry. SEM reveals the formation of nanosized aggolomers and EDS confirms the material composition. Magnetic study shows the room temperature ferromagnetism. It also gives good co-existence of ferroelectricity at room temperature. These results suggests that the material can be envisaged as promising multiferroic material.

  1. Data base on structural materials aging properties

    Microsoft Academic Search

    Oland

    1992-01-01

    The US Nuclear Regulatory Commission has initiated a Structural Aging Program at the Oak Ridge National Laboratory to identify potential structural safety issues related to continued service of nuclear power plants and to establish criteria for evaluating and resolving these issues. One of the tasks in this program focuses on the establishment of a Structural Materials Information Center where long-term

  2. Dislocation-based crystal plasticity finite element modelling of polycrystalline material deformation

    NASA Astrophysics Data System (ADS)

    Liu, Chunlei

    The objective of this research is to develop an understanding of the mechanical behavior and dislocation microstructure evolution of copper single and polycrystals, and to delineate the physical and mechanical origins of spatially-localized plastic deformation. Traditional approaches to the study of plastic instabilities have either been based on kinematic considerations, such as finite strain effects and geometric softening, or physics-based concepts. In this study, we develop a framework that combines both approaches. A rate-independent crystal plasticity model was developed to incorporate micromechanics, crystallinity and microstructure into a continuum description of finite strain plasticity. A comprehensive dislocation density model based on rate theory is employed to determine the strain hardening behavior within each plastic slip system for the fcc crystal structure. Finite strain effects and the kinematics of crystal plasticity are coupled with the dislocation-density based model via the hardening matrix in crystal plasticity. ABAQUS/CAE is employed as a finite element method solver, and several user's subroutines were developed to model fcc crystals with 2 and 12 slip systems. The developed material models are applied to study single and polycrystal deformation behavior of copper. Interfaces between the ABAQUS user's subroutine Umat and the ABAQUS main code are developed to allow further extension of the current method. The results of the model are first compared to earlier simulations of localized shear bands in a single copper crystal showing the association of the shear band with defects, as illustrated by Asaro. Current simulations for bicrystals indicate that shear band localization initiates at the triple point junction between the two crystals and the free surface. Simulations carried out for polycrystals clearly illustrate the heterogeneous nature of plastic strain, and the corresponding spatial heterogeneity of the mobile dislocation density. The origins of the spatial heterogeneities are essentially geometric, as a result of constraints on grain rotation (finite strain effects), geometric softening due to plastic, unloading of neighboring crystals. The physical origins of plastic instabilities manifest themselves in the coupling between the dislocation densities and the localized kinematically-induced softening.

  3. Ytterbium- and neodymium-doped vanadate laser hose crystals having the apatite crystal structure

    DOEpatents

    Payne, S.A.; Kway, W.L.; DeLoach, L.D.; Krupke, W.F.; Chai, B.H.T.

    1994-08-23

    Yb[sup 3+] and Nd[sup 3+] doped Sr[sub 5](VO[sub 4])[sub 3]F crystals serve as useful infrared laser media that exhibit low thresholds of oscillation and high slope efficiencies, and can be grown with high optical quality. These laser media possess unusually high absorption and emission cross sections, which provide the crystals with the ability to generate greater gain for a given amount of pump power. Many related crystals such as Sr[sub 5](VO[sub 4])[sub 3]F crystals doped with other rare earths, transition metals, or actinides, as well as the many structural analogs of Sr[sub 5](VO[sub 4])[sub 3]F, where the Sr[sup 2+] and F[sup [minus

  4. Ytterbium- and neodymium-doped vanadate laser hose crystals having the apatite crystal structure

    DOEpatents

    Payne, Stephen A. (Castro Valley, CA); Kway, Wayne L. (Fremont, CA); DeLoach, Laura D. (Manteca, CA); Krupke, William F. (Pleasanton, CA); Chai, Bruce H. T. (Oviedo, FL)

    1994-01-01

    Yb.sup.3+ and Nd.sup.3+ doped Sr.sub.5 (VO.sub.4).sub.3 F crystals serve as useful infrared laser media that exhibit low thresholds of oscillation and high slope efficiencies, and can be grown with high optical quality. These laser media possess unusually high absorption and emission cross sections, which provide the crystals with the ability to generate greater gain for a given amount of pump power. Many related crystals such as Sr.sub.5 (VO.sub.4).sub.3 F crystals doped with other rare earths, transition metals, or actinides, as well as the many structural analogs of Sr.sub.5 (VO.sub.4).sub.3 F, where the Sr.sup.2+ and F.sup.- ions are replaced by related chemical species, have similar properties.

  5. A hybrid computational-experimental approach for automated crystal structure solution.

    PubMed

    Meredig, Bryce; Wolverton, C

    2013-02-01

    Crystal structure solution from diffraction experiments is one of the most fundamental tasks in materials science, chemistry, physics and geology. Unfortunately, numerous factors render this process labour intensive and error prone. Experimental conditions, such as high pressure or structural metastability, often complicate characterization. Furthermore, many materials of great modern interest, such as batteries and hydrogen storage media, contain light elements such as Li and H that only weakly scatter X-rays. Finally, structural refinements generally require significant human input and intuition, as they rely on good initial guesses for the target structure. To address these many challenges, we demonstrate a new hybrid approach, first-principles-assisted structure solution (FPASS), which combines experimental diffraction data, statistical symmetry information and first-principles-based algorithmic optimization to automatically solve crystal structures. We demonstrate the broad utility of FPASS to clarify four important crystal structure debates: the hydrogen storage candidates MgNH and NH(3)BH(3); Li(2)O(2), relevant to Li-air batteries; and high-pressure silane, SiH(4). PMID:23178265

  6. Compact Couplers for Photonic Crystal Laser-Driven Accelerator Structures

    SciTech Connect

    Cowan, Benjamin; /Tech-X, Boulder; Lin, M.C.; /Tech-X, Boulder; Schwartz, Brian; /Tech-X, Boulder; Byer, Robert; /Stanford U., Phys. Dept.; McGuinness, Christopher; /Stanford U., Phys. Dept.; Colby, Eric; /SLAC; England, Robert; /SLAC; Noble, Robert; /SLAC; Spencer, James; /SLAC

    2012-07-02

    Photonic crystal waveguides are promising candidates for laser-driven accelerator structures because of their ability to confine a speed-of-light mode in an all-dielectric structure. Because of the difference between the group velocity of the waveguide mode and the particle bunch velocity, fields must be coupled into the accelerating waveguide at frequent intervals. Therefore efficient, compact couplers are critical to overall accelerator efficiency. We present designs and simulations of high-efficiency coupling to the accelerating mode in a three-dimensional photonic crystal waveguide from a waveguide adjoining it at 90{sup o}. We discuss details of the computation and the resulting transmission. We include some background on the accelerator structure and photonic crystal-based optical acceleration in general.

  7. Crystal structure of cis-diamminebis(nitrito-?N)platinum(II)

    PubMed Central

    Kahlenberg, Volker; Gelbrich, Thomas; Tessadri, Richard; Klauser, Frederik

    2015-01-01

    Single crystals of cis-[Pt(NO2)2(NH3)2], were obtained by means of hyper­saturation directly out of a plating electrolyte. The square-planar coordination environment of the divalent PtII atom is formed by four N atoms belonging to two ammine and two monodentate nitrite ligands. The ligands adopt a cis configuration. The crystal structure contains stacks of close-packed mol­ecules which run parallel to [001]. There are nine crystallographically independent inter­molecular N—H?O hydrogen bonds, resulting in a hydrogen-bonded hxl-type framework in which each mol­ecule serves as an eight-connected node. Four of the nine distinct hydrogen bonds connect complexes which belong to the same close-packed column parallel to [001]. In contrast to the previously reported crystal structure of the trans isomer, the title structure does not display intra­molecular hydrogen bonding. PMID:26029392

  8. A crystal plasticity materials constitutive model for polysynthetically-twinned ?TiAl + ? 2 Ti 3 Al single crystals

    Microsoft Academic Search

    M. Grujicic; S. Batchu

    2001-01-01

    Deformation behavior of polysynthetically-twinned lamellar ?-TiAl + ?2-Ti3Al single crystals has been analyzed using a three-dimensional, isothermal, rate-dependent, large-strain, crystal-plasticity based materials constitutive model. Within the model it is assumed that plastic deformation parallel to the ?-TiAl\\/?2-Ti3Al lamellar boundaries is controlled by the softer ?-TiAl phase while deformation which contains a component normal to these boundaries is dominated by the

  9. Photonic guiding structures in lithium niobate crystals produced by energetic ion beams

    NASA Astrophysics Data System (ADS)

    Chen, Feng

    2009-10-01

    A range of ion beam techniques have been used to fabricate a variety of photonic guiding structures in the well-known lithium niobate (LiNbO3 or LN) crystals that are of great importance in integrated photonics/optics. This paper reviews the up-to-date research progress of ion-beam-processed LiNbO3 photonic structures and reports on their fabrication, characterization, and applications. Ion beams are being used with this material in a wide range of techniques, as exemplified by the following examples. Ion beam milling/etching can remove the selected surface regions of LiNbO3 crystals via the sputtering effects. Ion implantation and swift ion irradiation can form optical waveguide structures by modifying the surface refractive indices of the LiNbO3 wafers. Crystal ion slicing has been used to obtain bulk-quality LiNbO3 single-crystalline thin films or membranes by exfoliating the implanted layer from the original substrate. Focused ion beams can either generate small structures of micron or submicron dimensions, to realize photonic bandgap crystals in LiNbO3, or directly write surface waveguides or other guiding devices in the crystal. Ion beam-enhanced etching has been extensively applied for micro- or nanostructuring of LiNbO3 surfaces. Methods developed to fabricate a range of photonic guiding structures in LiNbO3 are introduced. Modifications of LiNbO3 through the use of various energetic ion beams, including changes in refractive index and properties related to the photonic guiding structures as well as to the materials (i.e., electro-optic, nonlinear optic, luminescent, and photorefractive features), are overviewed in detail. The application of these LiNbO3 photonic guiding structures in both micro- and nanophotonics are briefly summarized.

  10. Growth, structure and electrical properties of aluminum substituted langasite family crystals

    NASA Astrophysics Data System (ADS)

    Takeda, H.; Yamaura, J.; Hoshina, T.; Tsusrumi, T.

    2011-10-01

    We report aluminium substitution effect on structure and electric properties of langasite (La3Ga5SiO14) family crystals. Quasi-congruent melting composition of La3Ga5-xAlxSiO14 (LGAS), La3Nb0.5Ga5.5-xAlxO14 (LNGA), and La3Ta0.5Ga5.5-xAlxO14 (LTGA) crystals are x = 0.9, 0.2, and 0.5, respectively. A single-crystal x-ray structure analysis reveals that Al atoms are distributed in all cation sites except for the decahedral one occupied by La, by rather favoring the smallest tetrahedral one. The electrical properties of the Al-substituted crystals are compared with those of pure ones. By Al substitution, all langasite family crystals show higher piezoelectric constant d11 and higher electric resistivity ?. Among them, the LTGA crystal with lower temperature dependence of d11 and highest ? is a promising material for high temperature piezoelectric application.

  11. Current approaches to predicting molecular organic crystal structures

    Microsoft Academic Search

    Graeme M. Day

    2011-01-01

    Considerable effort has been invested in developing methods for predicting the crystalline structure(s) of a given compound, ideally starting from no more than a structural formula of the molecule. Reliable computational predictions would be of great value in many areas of materials chemistry, from the design of materials with novel properties to the avoidance of an undesirable change of form

  12. Synthesis of Two-Photon Materials and Two-Photon Liquid Crystals

    NASA Technical Reports Server (NTRS)

    Subramaniam, Girija

    2001-01-01

    The duration of the grant was interrupted by two major accidents that the PI met with-- an auto accident in Pasadena, CA during her second summer at JPL which took almost eight months for recovery and a second accident during Fall 2000 that left her in crutches for the entire semester. Further, the time released agreed by the University was not given in a timely fashion. The candidate has been given post-grant expire time off. In spite of all these problems, the PI synthesized a number of new two-photon materials and studied the structure-activity correlation to arrive at the best-optimized structure. The PI's design proved to be one of the best in the sense that these materials has a hitherto unreported two-photon absorption cross section. Many materials based on PI's design was later made by the NASA colleague. This is Phase 1. Phase II of this grant is to orate liquid crystalline nature into this potentially useful materials and is currently in progress. Recent observations of nano- and pico-second response time of homeotropically aligned liquid crystals suggest their inherent potentials to act as laser hardening materials, i.e., as protective devices against short laser pulses. The objective of the current project is to exploit this potential by the synthesis of liquid crystals with high optical nonlinearity and optimizing their performance. The PI is trying structural variations to bring in liquid crystalline nature without losing the high two-photon cross section. Both Phase I and Phase II led to many invited presentations and publications in reputed journals like 'Science' and 'Molecular Crystals'. The list of presentations and reprints are enclosed. Another important and satisfying outcome of this grant is the opportunity that this grant offered to the budding undergraduate scientists to get involved in a visible research of international importance. All the students had a chance to learn a lot during research, had the opportunity to present their work at the National level conferences. They continue to retain their interest in their research and went on to accomplish further laurels.

  13. Graphene as a protein crystal mounting material to reduce background scatter

    PubMed Central

    Wierman, Jennifer L.; Alden, Jonathan S.; Kim, Chae Un; McEuen, Paul L.; Gruner, Sol M.

    2013-01-01

    The overall signal-to-noise ratio per unit dose for X-ray diffraction data from protein crystals can be improved by reducing the mass and density of all material surrounding the crystals. This article demonstrates a path towards the practical ultimate in background reduction by use of atomically thin graphene sheets as a crystal mounting platform for protein crystals. The results show the potential for graphene in protein crystallography and other cases where X-ray scatter from the mounting material must be reduced and specimen dehydration prevented, such as in coherent X-ray diffraction imaging of microscopic objects. PMID:24068843

  14. Resonant tunnelling properties of photonic crystals containing mu-negative materials

    NASA Astrophysics Data System (ADS)

    Deng, Xin-Hua; Liu, Nian-Hua

    2009-02-01

    We study the transmission properties of photonic crystals consisting of mu-negative material (MNM) and positive-index material (PIM) using transfer matrix methods. The results show that there exists a transmission band inside a single-negative gap in the proposed structure. The central frequency of the transmission band is sensitive to the thickness of the positive-index layers, while the width of the transmission band is only dependent on the thickness of the MNM layers, which makes the frequency and width of the transmission band controllable. The tunnelling mode is localized strongly inside the PIM layers, and the electric field is enhanced exponentially with the increase in the thickness of the mu-negative layers. Transmittance can be increased by decreasing the thickness of the MNM layers.

  15. Solitons and domain structure in elastic crystals with a microstructure: Mathematical aspects

    Microsoft Academic Search

    G. A. Maugin

    1986-01-01

    Elastic crystals with a microstructure include ferroelectric crystals, ferromagnetic crystals and crystals with internal mechanical degrees of freedom. In recent works concerning the discrete or continuum modelling of the behavior of such elastic crystals, we have been able to delineate a general descriptive framework in which,using the concepts of solitary waves and solitons, the dynamics of simple structures in domains

  16. CRYSTAL STRUCTURE ANALYSIS OF A PUTATIVE OXIDOREDUCTASE FROM KLEBSIELLA PNEUMONIAE

    SciTech Connect

    Baig, M.; Brown, A.; Eswaramoorthy, S.; Swaminathan, S.

    2009-01-01

    Klebsiella pneumoniae, a gram-negative enteric bacterium, is found in nosocomial infections which are acquired during hospital stays for about 10% of hospital patients in the United States. The crystal structure of a putative oxidoreductase from K. pneumoniae has been determined. The structural information of this K. pneumoniae protein was used to understand its function. Crystals of the putative oxidoreductase enzyme were obtained by the sitting drop vapor diffusion method using Polyethylene glycol (PEG) 3350, Bis-Tris buffer, pH 5.5 as precipitant. These crystals were used to collect X-ray data at beam line X12C of the National Synchrotron Light Source (NSLS) at Brookhaven National Laboratory (BNL). The crystal structure was determined using the SHELX program and refi ned with CNS 1.1. This protein, which is involved in the catalysis of an oxidation-reduction (redox) reaction, has an alpha/beta structure. It utilizes nicotinamide adenine dinucleotide phosphate (NADP) or nicotine adenine dinucleotide (NAD) to perform its function. This structure could be used to determine the active and co-factor binding sites of the protein, information that could help pharmaceutical companies in drug design and in determining the protein’s relationship to disease treatment such as that for pneumonia and other related pathologies.

  17. Crystal Structure of the 30 S Ribosomal Subunit from Thermus thermophilus: Purification, Crystallization

    E-print Network

    Ramakrishnan, Venki

    of a detailed atomic-resolution model. # 2001 Academic Press Keywords: 30 S; ribosome; crystallography are referred to as 50 S and 30 S, respectively, according to their rate of sedi- mentation. The ribosome hasCrystal Structure of the 30 S Ribosomal Subunit from Thermus thermophilus: Purification

  18. Structural organization of pi conjugated highly luminescent molecular material.

    PubMed

    Toudic, B; Limelette, P; Froyer, G; Le Gac, F; Moréac, A; Rabiller, P

    2005-11-18

    We report on striking evidence for a room temperature structural phase instability in p-hexaphenyl, inducing a nonplanar conformation of the molecules. Solid state proton NMR and single crystal x-ray diffraction allow the analysis of the organization, the individual dynamics and the involved symmetry breaking. The analysis of Raman spectra above and below room temperature reveals a singular behavior suggesting a modification of the overlap between the electronic wave function induced by the nonplanarity. These results provide a new basis to answer fundamental issues related to molecular and electronic materials and, in particular, luminescent organic devices. PMID:16384154

  19. Structural Organization of {pi} Conjugated Highly Luminescent Molecular Material

    SciTech Connect

    Toudic, B.; Limelette, P.; Le Gac, F.; Moreac, A.; Rabiller, P. [Groupe Matiere Condensee et Materiaux, UMR CNRS 6626, Universite de Rennes I, 35042 Rennes (France); Froyer, G. [Laboratoire de Physique des Materiaux et Nanostructures, Institut des Materiaux Jean Rouxel, UMR 6502, 2 rue de la Houssiniere, 44322 Nantes (France)

    2005-11-18

    We report on striking evidence for a room temperature structural phase instability in p-hexaphenyl, inducing a nonplanar conformation of the molecules. Solid state proton NMR and single crystal x-ray diffraction allow the analysis of the organization, the individual dynamics and the involved symmetry breaking. The analysis of Raman spectra above and below room temperature reveals a singular behavior suggesting a modification of the overlap between the electronic wave function induced by the nonplanarity. These results provide a new basis to answer fundamental issues related to molecular and electronic materials and, in particular, luminescent organic devices.

  20. Vaporization property and crystal structure of lithium metatitanate with excess Li

    NASA Astrophysics Data System (ADS)

    Mukai, Keisuke; Sasaki, Kazuya; Terai, Takayuki; Suzuki, Akihiro; Hoshino, Tsuyoshi

    2013-11-01

    The vaporization property and the crystal structure of lithium metatitanate with excess Li, which has been developed as an advanced tritium breeder, were studied. After synthesizing the lithium metatitanate specimens with Li/Ti = 2.0-2.3 (at mixing of the starting materials), the vaporization properties were investigated by measuring the mass losses during heating at 1173 K. The Li excessive specimens indicated higher rates of mass loss than the stoichiometric one during heating as long as excessive lithium atom exists. The crystal structures of stoichiometric and nonstoichiometric lithium metatitanates were discussed with the result of neutron diffraction and the refined structural parameters by Rietveld analysis. The refinement (Rwp = 7.98, Rp = 5.96 and Re = 2.58) suggested that lithium metatitanate with excess Li has ?-Li2TiO3 structure and excess Li atoms exist at unstable sites with the formation of reduced titanium or site vacancies.

  1. A VISUALIZATION ENVIRONMENT FOR NEMATIC LIQUID CRYSTAL MATERIALS

    E-print Network

    Farrell, Paul A.

    @cs.kent.edu Hong Ong Oak Ridge National Laboratory, Oak Ridge, TN hong@cs.kent.edu Yang-Ming Zhu PET Engineering- ination of the local behavior of the solution, which is a tensor, and the identification of properties crystal physics. 1. INTRODUCTION Liquid crystals are so called because they exhibit some of the properties

  2. Crystallization of interleukin-18 for structure-based inhibitor design.

    PubMed

    Krumm, Brian; Meng, Xiangzhi; Xiang, Yan; Deng, Junpeng

    2015-06-01

    Interleukin-18 (IL-18) is a pleiotropic pro-inflammatory cytokine belonging to the IL-1 superfamily. IL-18 plays an important role in host innate and acquired immune defense, with its activity being modulated in vivo by its naturally occurring antagonist IL-18 binding protein (IL-18BP). Recent crystal structures of human IL-18 (hIL-18) in complex with its antagonist or cognate receptor(s) have revealed a conserved binding interface on hIL-18 representing a promising drug target. An important step in this process is obtaining crystals of apo hIL-18 or hIL-18 in complex with small-molecule inhibitors, preferably under low ionic strength conditions. In this study, surface-entropy reduction (SER) and rational protein design were employed to facilitate the crystallization of hIL-18. The results provide an excellent platform for structure-based drug design. PMID:26057800

  3. Crystal structure of Sb 2 MoO 6

    Microsoft Academic Search

    Ahmed Laarif; François R. Theobald; Hervé Vivier; Alan W. Hewat

    1984-01-01

    Crystal structureISb2Mo06 Abstract.The molybdenum antimony oxide Sb2Mo06 crystallizes in the triclinic space group Pl. Cell parameters measured on an X-ray dif- fractometer CAD4 were a=7.481(2)A; b=7.504(1)A; c=10.120(2)A; 1X=70.43(2t; f3=70.91(2t; y=83.35(2t. From neutron diffraction the following parameters were obtained a=7.4774(2) A; b=7.5017(2)*; c=10.1259(2)*; a=70.374(1t; f3=70.889(lt; y=83.246(lt. The structure determination is based on a single crystal X-ray diffraction studyand a powder neutron

  4. Space structures concepts and materials

    NASA Technical Reports Server (NTRS)

    Nowitzky, A. M.; Supan, E. C.

    1988-01-01

    An extension is preseted of the evaluation of graphite/aluminum metal matrix composites (MMC) for space structures application. A tubular DWG graphite/aluminum truss assembly was fabricated having the structural integrity and thermal stability needed for space application. DWG is a proprietary thin ply continuous graphite reinforced aluminum composite. The truss end fittings were constructed using the discontinuous ceramic particulate reinforced MMC DWAl 20 (trademark). Thermal stability was incorporated in the truss by utilizing high stiffness, negative coefficient of thermal expansion (CTE) P100 graphite fibers in a 6061 aluminum matrix, crossplied to provide minimized CTE in the assembled truss. Tube CTE was designed to be slightly negative to offset the effects of the end fitting and sleeve, CTE values of which are approx. 1/2 that of aluminum. In the design of the truss configuration, the CTE contribution of each component was evaluated to establish the component dimension and layup configuration required to provide a net zero CTE in the subassemblies which would then translate to a zero CTE for the entire truss bay produced.

  5. Solvothermal synthesis, crystal structure, and second-order nonlinear optical properties of a new noncentrosymmetric gallium-organic framework material, [N(C{sub 3}H{sub 7}){sub 4}]{sub 3}Ga{sub 3}[C{sub 6}H{sub 3}(CO{sub 2}){sub 3}]{sub 4}

    SciTech Connect

    Lee, Dong Woo; Jo, Vinna [Department of Chemistry, Chung-Ang University, Seoul, 156-756 (Korea, Republic of)] [Department of Chemistry, Chung-Ang University, Seoul, 156-756 (Korea, Republic of); Ok, Kang Min, E-mail: kmok@cau.ac.kr [Department of Chemistry, Chung-Ang University, Seoul, 156-756 (Korea, Republic of)

    2012-10-15

    A novel noncentrosymmetric (NCS) gallium-organic framework material, [N(C{sub 3}H{sub 7}){sub 4}]{sub 3}Ga{sub 3}[C{sub 6}H{sub 3}(CO{sub 2}){sub 3}]{sub 4} (CAUMOF-11) has been synthesized by a solvothermal reaction using Ga(NO{sub 3}){sub 3}{center_dot}xH{sub 2}O, 1,3,5-C{sub 6}H{sub 3}(CO{sub 2}H){sub 3}, N(C{sub 3}H{sub 7}){sub 4}Cl, HNO{sub 3}, and HCON(CH{sub 3}){sub 2} at 180 Degree-Sign C. The structure of the reported material has been determined by single-crystal X-ray diffraction. CAUMOF-11 has an anionic three-dimensional framework with aligned four-coordinate GaO{sub 4} tetrahedra and 1,3,5-benzenetricarboxylate groups. Tetrapropylammonim cations reside within the channel and maintain the charge balance. Detailed structural analyses with full characterization including infrared spectroscopy, thermogravimetric analysis, elemental analysis, ion-exchange reactions, topotactic decomposition, and gas adsorption experiments are reported. Powder second-harmonic generating (SHG) measurements on CAUMOF-11, using 1064 nm radiation, exhibit SHG efficiency of 15 times that of {alpha}-SiO{sub 2} and the material is phase-matchable (type-1). - Graphical Abstract: Second-order nonlinear optical measurements on CAUMOF-11 reveal that the material is phase-matchable (type-1) with SHG efficiency of 15 times that of {alpha}-SiO{sub 2}. Highlights: Black-Right-Pointing-Pointer A new NCS Ga-organic framework was solvothermally synthesized. Black-Right-Pointing-Pointer CAUMOF-11 exhibits SHG efficiency of 15 times that of {alpha}-SiO{sub 2}. Black-Right-Pointing-Pointer Thermal decomposition of CAUMOF-11 crystal maintains the original morphology.

  6. Internal strain monitoring in composite materials with embedded photonic crystal fiber Bragg gratings

    NASA Astrophysics Data System (ADS)

    Geernaert, Thomas; Sulejmani, Sanne; Sonnenfeld, Camille; Chah, Karima; Luyckx, Geert; Lammens, Nicolas; Voet, Eli; Becker, Martin; Thienpont, Hugo; Berghmans, Francis

    2014-09-01

    The possibility of embedding optical fiber sensors inside carbon fiber reinforced polymer (CFRP) for structural health monitoring purposes has already been demonstrated previously. So far however, these sensors only allowed axial strain measurements because of their low sensitivity for strain in the direction perpendicular to the optical fiber's axis. The design flexibility provided by novel photonic crystal fiber (PCF) technology now allows developing dedicated fibers with substantially enhanced sensitivity to such transverse loads. We exploited that flexibility and we developed a PCF that, when equipped with a fiber Bragg grating (FBG), leads to a sensor that allows measuring transverse strains in reinforced composite materials, with an order of magnitude increase of the sensitivity over the state-of-the-art. In addition it allows shear strain sensing in adhesive bonds, which are used in composite repair patches. This is confirmed both with experiments and finite element simulations on such fibers embedded in CFRP coupons and adhesive bonds. Our sensor brings the achievable transverse strain measurement resolution close to a target value of 1 ?strain and could therefore play an important role for multi-dimensional strain sensing, not only in the domain of structural health monitoring, but also in the field of composite material production monitoring. Our results thereby illustrate the added value that PCFs have to offer for internal strain measurements inside composite materials and structures.

  7. Modeling for ultrasonic nondestructive evaluation or columnar structures in anisotropic materials. Progress report

    SciTech Connect

    Dewey, B.R.; Oliver, B.F.; Adler, L.

    1981-12-15

    The levitation zone refiner facility has been upgraded with a new crystal pulley. This produces larger crystals with better control of the crystallographic orientation. Progress also has been made toward controlled bicrystal production. Ultrasonic measurements and calculations have been performed to determine elastic constants and study velocity and alternation along principal directions in single crystal Ni; study velocity, attenuation and mode conversion along nonprincipal directions in single crystal Ni; and measure attenuation through two crystals coupled together with different orientations. Finite element development of ultrasonic wave propagation has been extended into material having cubic symmetry. Mode conversion for waves along nonprincipal directions has been demonstrated and preliminary work has been done on the two-crystal problem. Progress has advanced our understanding on techniques for ultrasonic inspection of oriented structures such as weldments and castings.

  8. Optical Properties of Cholesteric Liquid Crystals with Functional Structural Defects

    Microsoft Academic Search

    Hiroyuki Yoshida; Chee Heng Lee; Yusuke Miura; Kazuki Tokuoka; Satoshi Suzuki; Akihiko Fujii; Masanori Ozaki

    2008-01-01

    The authors numerically investigate the optical transmission properties of cholesteric liquid crystals with a local modulation of pitch and refractive indices. The transmittance spectra of structures with various defect thickness, refractive indices and pitch are calculated using the 4 × 4 matrix method. Calculation results showed that single or multiple transmittance peaks arise in the selective reflection band for light incidence with

  9. Crystal structure transformers in inorganic nitrites, nitrates, and carbonates

    Microsoft Academic Search

    C. N. R. Rao; B. Prakash; M. Natarajan

    1975-01-01

    A critical survey of the data describing crystal structure transformations in inorganic nitrites, nitrates and carbonates is compiled. Data on crystallographic, thermodynamic, spectroscopic, electrical, dielectric and other properties are given for each solid. Experimental techniques used to obtain the data are given and comments on the data are included in the tables. The literature is surveyed up to June 1973.

  10. Birefringence induced by irregular structure in photonic crystal fiber

    Microsoft Academic Search

    In-Kag Hwang; Yong-Jae Lee; Yong-Hee Lee

    2003-01-01

    The unintentional birefringence induced by the irregular structure in photonic crystal fibers is analyzed numerically using the plane wave expansion method. The statistical correlations between the birefringence and the various irregularities are obtained. The birefringence is found to be largely dependent on the fiber design parameters as well as the degree of the irregularity. And the large pitch and the

  11. The structure and vibrational frequencies of nitric acid hydrates crystals

    Microsoft Academic Search

    R. Escribano; D. Fernández; V. J. Herrero; B. Maté; A. Medialdea; M. A. Moreno; I. K. Ortega

    2003-01-01

    The relevance of nitric acid hydrates in stratospheric processes has prompted a large number of investigations on the structure and physicochemical properties of these species. We are carrying out in our lab a study on the spectroscopy of crystals of nitric acid and the mono-, di- and trihydrates, NAM, NAD and NAT, respectively, as a first step to addressing more

  12. Crystal Structure of the Bacillus subtilis Superoxide Dismutase

    SciTech Connect

    Liu, Ping; Ewis, H.E.; Huang, Y.-J; Lu, C.-D.; Tai, P.C.; Weber, Irene T. (GSU)

    2008-06-01

    The sodA gene of Bacillus subtilis was expressed in Escherichia coli, purified and crystallized. The crystal structure of MnSOD was solved by molecular replacement with four dimers per asymmetric unit and refined to an R factor of 21.1% at 1.8 {angstrom} resolution. The dimer structure is very similar to that of the related enzyme from B. anthracis. Larger structural differences were observed with the human MnSOD, which has one less helix in the helical domain and a longer loop between two -strands and also showed differences in three amino acids at the intersubunit interface in the dimer compared with the two bacterial MnSODs. These structural differences can be exploited in the design of drugs that selectively target the Bacillus enzymes.

  13. Domain Structures in Nematic Liquid Crystals on a Polycarbonate Surface

    PubMed Central

    Parshin, Alexander M.; Gunyakov, Vladimir A.; Zyryanov, Victor Y.; Shabanov, Vasily F.

    2013-01-01

    Alignment of nematic liquid crystals on polycarbonate films obtained with the use of solvents with different solvations is studied. Domain structures occurring during the growth on the polymer surface against the background of the initial thread-like or schlieren texture are demonstrated. It is established by optical methods that the domains are stable formations visualizing the polymer surface structures. In nematic droplets, the temperature-induced transition from the domain structure with two extinction bands to the structure with four bands is observed. This transition is shown to be caused by reorientation of the nematic director in the liquid crystal volume from the planar alignment to the homeotropic state with the pronounced radial configuration of nematic molecules on the surface. The observed textures are compared with different combinations of the volume LC orientations and the radial distribution of the director field and the disclination lines at the polycarbonate surface. PMID:23965955

  14. VO{sub 2} (A): Reinvestigation of crystal structure, phase transition and crystal growth mechanisms

    SciTech Connect

    Rao Popuri, Srinivasa [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France); National Institute for Research and Development in Electrochemistry and Condensed Matter, Timisoara, Plautius Andronescu Str. No. 1, 300224 Timisoara (Romania); Artemenko, Alla [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France); Labrugere, Christine [CeCaMA, University of Bordeaux 1, ICMCB, 87 Avenue du Dr. A. Schweitzer, F-33608 Pessac (France); Miclau, Marinela [National Institute for Research and Development in Electrochemistry and Condensed Matter, Timisoara, Plautius Andronescu Str. No. 1, 300224 Timisoara (Romania); Villesuzanne, Antoine [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France); Pollet, Michaël, E-mail: pollet@icmcb-bordeaux.cnrs.fr [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France)

    2014-05-01

    Well crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal reaction in the presence of V{sub 2}O{sub 5} and oxalic acid. With the advantage of high crystalline samples, we propose P4/ncc as an appropriate space group at room temperature. From morphological studies, we found that the oriented attachment and layer by layer growth mechanisms are responsible for the formation of VO{sub 2} (A) micro rods. The structural and electronic transitions in VO{sub 2} (A) are strongly first order in nature, and a marked difference between the structural transition temperatures and electronic transitions temperature was evidenced. The reversible intra- (LTP-A to HTP-A) and irreversible inter- (HTP-A to VO{sub 2} (M1)) structural phase transformations were studied by in-situ powder X-ray diffraction. Attempts to increase the size of the VO{sub 2} (A) microrods are presented and the possible formation steps for the flower-like morphologies of VO{sub 2} (M1) are described. - Graphical abstract: Using a single step and template free hydrothermal synthesis, well crystallized VO{sub 2} (A) microrods were prepared and the P4/ncc space group was assigned to the room temperature crystal structure. Reversible and irreversible phase transitions among different VO{sub 2} polymorphs were identified and their progressive nature was highlighted. Attempts to increase the microrods size, involving layer by layer formation mechanisms, are presented. - Highlights: • Highly crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal process. • The P4/ncc space group was determined for VO{sub 2} (A) at room temperature. • The electronic structure and progressive nature of the structural phase transition were investigated. • A weak coupling between structural and electronic phase transitions was identified. • Different crystallite morphologies were discussed in relation with growth mechanisms.

  15. Biomolecular crystals for material applications and a mechanistic study of an iron oxide nanoparticle synthesis

    Microsoft Academic Search

    Joshua Charles Falkner

    2007-01-01

    The three projects within this work address the difficulties of controlling biomolecular crystal formats (i.e. size and shape), producing 3-D ordered composite materials from biomolecular crystal templates, and understanding the mechanism of a practical iron oxide synthesis. The unifying thread consistent throughout these three topics is the development of methods to manipulate nanomaterials using a bottom-up approach. Biomolecular crystals are

  16. Spontaneous chiral crystallization of achiral materials and absolute asymmetric transformation in the chiral crystalline environment

    Microsoft Academic Search

    Masami Sakamoto

    Recently, the combination of chiral crystallization and the solid-state photoreaction has provided many successful examples\\u000a of absolute asymmetric synthesis.[1] In these reactions achiral materials adopted chiral arrangement only by spontaneous crystallization,\\u000a and optically active products are obtained from the topochemically controlled reaction with high ees (Figure 1).[2,3] This\\u000a method incurs a problem in crystallization of achiral molecules in chiral space

  17. Polyoxometalate-lyotropic liquid crystal hybrid material formed in room-temperature ionic liquids.

    PubMed

    Jiang, Wenqing; Liu, Liping; Hao, Jingcheng

    2011-03-01

    Manganese(II)-substituted polyoxometalate, Na6(NH4)4[(Mn(II)(H2O)3)2(WO2)2(BiW9O33)2] x 37H2O (POM-Mn), was assembled within lyotropic hexagonal liquid crystal (LLC) formed in the room-temperature ionic liquids (RT-ILs), ethylammonium nitrate (EAN), fabricating the POM-LLC inorganic-organic hybrid materials. Polarized optical microscope images combined with small-angle X-ray scattering (SAXS) results indicate that the introduction of POM-Mn does not destroy the structure of hexagonal LLCs. The increase of d spacing demonstrates the integration of POM-Mn within the basic unit of the hexagonal LLCs. The FTIR spectra of the POM-LLC hybrid material show the characteristic absorption peaks of W-O bond. The rheological results indicate POM-LLC hybrid materials are highly viscoelastic and that the apparent viscosity is enhanced due to the introduction of the POM-Mn. The tribological properties were explored to greatly extend the applications of POM-LLC composites in RT-ILs as lubricating materials. The research of magnetic properties indicates the POM-LLC composite is ferromagnetic, therefore illuminating the potential application in the fields of magnetic materials. PMID:21449365

  18. Integrated design of structures, controls, and materials

    NASA Technical Reports Server (NTRS)

    Blankenship, G. L.

    1994-01-01

    In this talk we shall discuss algorithms and CAD tools for the design and analysis of structures for high performance applications using advanced composite materials. An extensive mathematical theory for optimal structural (e.g., shape) design was developed over the past thirty years. Aspects of this theory have been used in the design of components for hypersonic vehicles and thermal diffusion systems based on homogeneous materials. Enhancement of the design methods to include optimization of the microstructure of the component is a significant innovation which can lead to major enhancements in component performance. Our work is focused on the adaptation of existing theories of optimal structural design (e.g., optimal shape design) to treat the design of structures using advanced composite materials (e.g., fiber reinforced, resin matrix materials). In this talk we shall discuss models and algorithms for the design of simple structures from composite materials, focussing on a problem in thermal management. We shall also discuss methods for the integration of active structural controls into the design process.

  19. Miniature coupled resonator UWB filter using a multilayer structure on liquid crystal polymer

    Microsoft Academic Search

    Zhang-Cheng Hao; Jia-Sheng Hong; Jonathan P. Parry; Duncan Hand

    2008-01-01

    This paper presents a novel miniature UWB filter using a three-metal-layer structure on liquid crystal polymer (LCP) substrate. LCP technology is an attractive solution for compact filters. As an organic material, the LCP substrate has impressive electrical characteristics such as a low dielectric loss (loss tan delta= 0.002 - 0.004), nearly static dielectric constant across a very wide frequency range,

  20. Structure peculiarities and optical properties of nanocomposite: 5CB liquid crystal–CTAB-modified montmorillonite clay

    Microsoft Academic Search

    T. Bezrodna; I. Chashechnikova; V. Nesprava; G. Puchkovska; Ye. Shaydyuk; Yu. Boyko; J. Baran; M. Drozd

    2010-01-01

    The effects of the modification of natural layered montmorillonite (MMT) clay by cetyltrimethylammonium bromide (CTAB) cations on the structure and optical properties of the composite material based on this mineral (4.5%mass) and a nematic liquid crystal (LC), 4-pentyl-4'-cyanobiphenyl (5CB), have been investigated. As shown by small-angle X-ray diffraction and infrared (IR) spectroscopy experiments, this modification results in a significant expansion

  1. Uraniumhydrogen interactions: synthesis and crystal structures of tris(N,N-dimethylaminodiboranato)uranium(III)w

    E-print Network

    Girolami, Gregory S.

    Uranium­hydrogen interactions: synthesis and crystal structures of tris(N,N-dimethylaminodiboranato)uranium919490h The reaction of UCl4 with Na(H3BNMe2BH3) in diethyl ether affords the uranium(III) product U(H3 in the two forms. Uranium hydride, UH3, has been proposed to be an ideal material for the generation of safe

  2. Kinetics of non-isothermal crystallization process and activation energy for crystal growth in amorphous materials

    Microsoft Academic Search

    Kazumasa Matusita; Takayuki Komatsu; Ryosuke Yokota

    1984-01-01

    An equation expressing the volume fraction,x, of crystals precipitating in a glass heated at a constant rate, a, was derived. When crystal particles grow m-dimensionally,x is expressed as In [- ln(1 -x)] = -n (na - 1.052mE\\/RT + Constant whereE is the activation energy for crystal growth andn is a numerical factor depending on the nucleation process. When the nuclei

  3. Reflection chromaticity of multilayered structures incorporating cholesteric liquid crystals

    Microsoft Academic Search

    E. M. Nascimento; I. N. de Oliveira; M. L. Lyra

    2008-01-01

    We investigate the chromaticity of the light reflected by multilayered structures containing cholesteric liquid crystals (ChLCs). We considered a single-pitched ChLC multilayered system with quasiperiodic Fibonaccian phase defects as well as an alternate sequence of single-pitched ChLC and isotropic dielectric layers. Using the Berreman 4×4 matrix formalism, we numerically obtain the reflection spectrum and the chromaticity diagram of these structures.

  4. Crystal structure of the Clostridium limosum C3 exoenzyme

    Microsoft Academic Search

    Martin Vogelsgesang; Benjamin Stieglitz; Christian Herrmann; Alex Pautsch; Klaus Aktories

    2008-01-01

    C3-like toxins ADP-ribosylate and inactivate Rho GTPases. Seven C3-like ADP-ribosyltransferases produced by Clostridium botulinum, Clostridium limosum, Bacillus cereus and Staphylococcus aureus were identified and two representatives – C3bot from C. botulinum and C3stau2 from S. aureus – were crystallized. Here we present the 1.8Å structure of C. limosum C3 transferase C3lim and compare it to the structures of other family

  5. Crystal structure of Bi4Ti3O12

    Microsoft Academic Search

    J. F. Dorrian; R. E. Newnham; D. K. Smith; M. I. Kay

    1972-01-01

    The crystal structure of Bi4Ti3O12 has been determined from x-ray and neutron diffraction patterns. Physical properties indicate monoclinic symmetry, but the diffraction data are consistent with a polar orthorhombic structure, space group B2cb, with a = 5.448(2), b = 5.411(2), c = 32,83(1) Å, and Z = 4. Integrated intensities of 2500 x-ray reflections were measured using an automated diffractometer,

  6. Structural long-period gratings in photonic crystal fibers

    Microsoft Academic Search

    G. Kakarantzas; T. A. Birks; P. St. J. Russell

    2002-01-01

    We report what is believed to be the first example of structural long-period gratings written in pure silica photonic crystal fibers (PCFs). The gratings are realized by periodic collapse of the holes of the PCF by heat treatment with a CO2 laser. The resulting periodic hole-size perturbation produces core-to-cladding-mode conversion. These results can lead to a new family of structural

  7. Structural long-period gratings in photonic crystal fibers.

    PubMed

    Kakarantzas, G; Birks, T A; Russell, P St J

    2002-06-15

    We report what is believed to be the first example of structural long-period gratings written in pure silica photonic crystal fibers (PCFs). The gratings are realized by periodic collapse of the holes of the PCF by heat treatment with a CO(2) laser. The resulting periodic hole-size perturbation produces core-to-cladding-mode conversion. These results can lead to a new family of structural all-fiber devices that use the unique properties of PCFs. PMID:18026349

  8. Effects of the spontaneous polarization on the structural and dynamic properties of ferroelectric liquid crystals

    NASA Astrophysics Data System (ADS)

    Coleman, David Anthony

    2002-08-01

    The creation, nearly 30 years ago, of chiral tilted smectic liquid crystals produced spontaneous polar order in a fluid for the first time. Unlike solid-state ferrolectrics in which the polarization is restricted by the symmetry of a crystal lattice, ferroelectric smectics can freely orient in two dimensions. Consequently, the liquid crystal polarization is extremely sensitive to interactions with external boundaries, electric field, and its own intrisic polarity. Optical and x-ray techniques have been used to study these interactions in the following three cases. Total Internal Reflection is used to probe the molecular organization at the interface between a solid substrate and a tilted chiral smectic liquid crystal at temperatures in the vicinity of the bulk antiferroelectric-ferroelectric phase transition. Optical reflectivity data are interpreted using an exact analytical solution of a real model for ferroelectric order at the surface. We discuss the conditions for polar order at the surface, and then demonstrate that in the mixture T3, ferroelectric surface order is expelled below the bulk ferroelectric-antiferroelectric transition. The continuously reorientable (XY-like) ferroelectric polarization density of a chiral smectic liquid crystal is shown experimentally to produce nearly complete screening of the applied electric field in an appropriate cell geometry. This screening, combined with the expulsion of polarization charge for large polarization materials, leads to semiconducting electrical behavior of the otherwise insulating liquid crystal and electrostatic control of the orientation of a uniform optic axis/polarization field. Finally, we determine the structure of an achiral ferroelectric liquid crystal in which the polarization spontaneously produces a periodically splayed structure. The structure of the smectic layers is determined by x-ray diffraction and the molecular order within the layers is deduced from polarized optical microscopy observations. On the basis of the x-ray measurements, we are able to differentiate between two optically-similar phases.

  9. Energetics and crystal chemical systematics among ilmenite, lithium niobate, and perovskite structures

    SciTech Connect

    Navrotsky, A. [Univ. of California, Davis, CA (United States). Dept. of Chemical Engineering and Materials Science] [Univ. of California, Davis, CA (United States). Dept. of Chemical Engineering and Materials Science

    1998-10-01

    Transitions from chain silicates to garnet, ilmenite, and perovskite structures are important in deep earth geophysics and solid-state chemistry. Titanates and other oxides also show polymorphism among ilmenite, lithium niobate (metastable), and perovskite structures. This review brings together the evidence from the recent mineralogical and materials science literature linking the crystal chemistry, thermodynamics, and occurrence of these polymorphs at high pressure and temperature. A-site ordered multicomponent titanate perovskites are also discussed. A common feature of the perovskite structure is its high vibrational entropy.

  10. Crystal structure of GnsA from Escherichia coli.

    PubMed

    Wei, Yong; Zhan, Lihong; Gao, Zengqiang; Privé, Gilbert G; Dong, Yuhui

    2015-06-19

    Escherichia Coli GnsA is a regulator of phosphatidylethanolamine synthesis and functions as a suppressor of both a secG null mutation and fabA6 mutations. GnsA may also be a toxin with the cognate antitoxin YmcE. Here we report the crystal structure of GnsA to 1.8 Å. GnsA forms a V shaped hairpin structure that is tightly associated into a homodimer. Our comprehensive structural study suggests that GnsA is structurally similar to an outer membrane protein, suggesting a function of protein binding. PMID:25839658

  11. Intermetallic crystal structures as foams. Beyond Frank-Kasper.

    PubMed

    Bonneau, Charlotte; O'Keeffe, Michael

    2015-02-01

    In many intermetallic structures, the atoms and bonds divide space into tilings by tetrahedra. The well-known Frank-Kasper phases are examples. The dual tilings divide space into a tiling by polyhedra that is topologically a foam. The number of faces of the dual polyhedron corresponds to the atom coordination number in the direct structure, and face sharing by adjacent polyhedra corresponds to bonds in the direct structure. A number of commonly occurring intermetallic crystal structures are shown as their duals. A major advantage of this alternative mode of depiction is that coordination of all of the atoms can be seen simultaneously. PMID:25247234

  12. Crystal structure of interleukin 8: Symbiosis of NMR and crystallography

    SciTech Connect

    Baldwin, E.T.; Weber, I.T.; St. Charles, R.; Xuan, Jiancheng; Matsushima, Kouji; Wlodawer, A. (National Cancer Inst., Frederick, MD (United States)); Appella, E.; Clore, G.M.; Gronenborn, A.M. (National Inst. of Health, Bethesda, MD (United States)); Yamada, Masaki (Dainippon Pharmaceutical Co., Ltd., Osaka (Japan)); Edwards, B.F.P. (Wayne State Univ. School of Medicine, Detroit, MI (United States))

    1991-01-15

    The crystal structure of a host defense system chemotactic factor, interleukin 8, has been solved by molecular replacement using as a model the solution structure derived from nuclear magnetic resonance experiments. The structure was refined with 2 {angstrom} x-ray data to an R factor of 0.817. A comparison indicates some potential differences between the structure in solution and in the crystalline state. The analysis also predicts that residues 4 through 9 on the amino terminus and the {beta}-bend, which includes His-33, may be important for receptor binding.

  13. Synthesis, crystal structure and EPR spectra of tetraaquabis(methylisonicotinate) copper(II) disaccharinate single crystal

    NASA Astrophysics Data System (ADS)

    Çelik, Yunus; Bozkurt, Esat; Uçar, ?brahim; Karabulut, Bünyamin

    2011-10-01

    The crystal structure of the [Cu(mein)2(H2O)4]·(sac)2 complex (mein: methylisonicotinate, sac: saccharine) was investigated by single crystal X-ray diffraction technique. The vibrational spectrum was also discussed in relation with the other compounds containing methylisonicotinate and saccharinate complexes. The EPR spectra of [Cu(mein)2(H2O)4]·(sac)2 single crystal have been studied in the temperature range between 113 and 300 K in three mutually perpendicular planes and exhibit two sets of four hyperfine lines of Cu2+ ion. The ground state wave function of the Cu2+ ion is an admixture of dx2-y2 and dz2 states.

  14. Single crystal growth, crystal structure characterization and magnetic properties of UCo0.5Sb2

    SciTech Connect

    Bukowski, Z. [W. Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wroclaw (Poland)]. E-mail: bukowski@int.pan.wroc.pl; Tran, V.H. [W. Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wroclaw (Poland); Stepien-Damm, J. [W. Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wroclaw (Poland); Troc, R. [W. Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wroclaw (Poland)

    2004-11-01

    Single crystals of uranium intermetallic compound UCo0.5Sb2 were grown by means of the antimony-flux technique. The characterization of the samples has been carried out utilizing single crystal X-ray diffraction and magnetization measurements. UCo0.5Sb2 is found to crystallize in the tetragonal HfCuSi2-type structure, space group P4/nmm with Z=2 formula units per cell, and the lattice parameters a=0.4300(1) and c=0.8958(2)nm. The refinement of the occupancy parameters and the energy dispersive X-ray analysis have indicated a distinct deficiency on the cobalt sites. The results of magnetization measurements showed that UCo0.5Sb2 orders ferromagnetically below 65K with a huge magnetocrystalline anisotropy with the c direction being the easy magnetization axis.

  15. Acoustic crystals

    Microsoft Academic Search

    A. A. Blistanov; V. S. Bondarenko; N. V. Perelomova; F. N. Strizhevskaia; V. V. Chkalova; M. P. Shaskolskaia

    1982-01-01

    This handbook contains material on the main physical properties of the crystals most often used in acoustics and acoustoelectronics. The data presented are from 1300 published works by investigators from the USSR and other countries. The works deal with the structure, physicochemical properties, and optical, electrooptical, and piezoelectric parameters of 78 crystals. They also treat the elastic constants and the

  16. Crystal structures of Ziegler-Natta catalyst supports.

    PubMed

    Malizia, Federica; Fait, Anna; Cruciani, Giuseppe

    2011-12-01

    The crystal structures of three MgCl(2)·nEtOH complexes with n=1.5, 2.8, and 3.3 have been fully determined. Such complexes are the fundamental precursors for Ziegler-Natta polymerization catalysts used to produce polyolefins on a multimillion-ton scale worldwide. The ab initio structure solution showed that the structure of MgCl(2)·nEtOH complexes with n=1.5 and 2.8 are based on ribbons of metal-centered octahedra, whereas for n=3.3 this chainlike arrangement breaks into a threadlike structure of isolated octahedra linked by hydrogen bonds. A clear correlation between catalyst performance and the crystal structure of precursors has been found, and reveals the fundamental role of the latter in determining catalyst properties. The direct knowledge of building blocks in the precursor structures will help to develop more accurate models for activated catalysts. These models will not require the arbitrary and oversimplified assumption of locating the catalyst active sites on selected cut surfaces of the ?-MgCl(2) crystal lattice. PMID:22052708

  17. Crystal Structure of Triosephosphate Isomerase from Trypanosoma cruzi in Hexane

    NASA Astrophysics Data System (ADS)

    Gao, Xiu-Gong; Maldonado, Ernesto; Perez-Montfort, Ruy; Garza-Ramos, Georgina; Tuena de Gomez-Puyou, Marietta; Gomez-Puyou, Armando; Rodriguez-Romero, Adela

    1999-08-01

    To gain insight into the mechanisms of enzyme catalysis in organic solvents, the x-ray structure of some monomeric enzymes in organic solvents was determined. However, it remained to be explored whether the structure of oligomeric proteins is also amenable to such analysis. The field acquired new perspectives when it was proposed that the x-ray structure of enzymes in nonaqueous media could reveal binding sites for organic solvents that in principle could represent the starting point for drug design. Here, a crystal of the dimeric enzyme triosephosphate isomerase from the pathogenic parasite Trypanosoma cruzi was soaked and diffracted in hexane and its structure solved at 2- angstrom resolution. Its overall structure and the dimer interface were not altered by hexane. However, there were differences in the orientation of the side chains of several amino acids, including that of the catalytic Glu-168 in one of the monomers. No hexane molecules were detected in the active site or in the dimer interface. However, three hexane molecules were identified on the surface of the protein at sites, which in the native crystal did not have water molecules. The number of water molecules in the hexane structure was higher than in the native crystal. Two hexanes localized at <4 angstrom from residues that form the dimer interface; they were in close proximity to a site that has been considered a potential target for drug design.

  18. Crystal structure of the Escherichia coli

    E-print Network

    of the HIV-1 Nef gene, sharing 45% amino acid sequence identity with it. The structure of the E. coli,16. Surprisingly, the human enzyme was found to bind to, and be activated by, the product of the HIV Nef gene diagram showing an overview of the tertiary architecture of TEII. The -helices are magenta

  19. Crystal structure of thioredoxin-2 from Anabaena

    Microsoft Academic Search

    Markku Saarinen; Florence K Gleason; Hans Eklund

    1995-01-01

    Background: Thioredoxins are ubiquitous proteins that serve as reducing agents and general protein disulfide reductases. The structures of thioredoxins from a number of species, including man and Escherichia coli, are known. Cyanobacteria, such as Anabaena, contain two thioredoxins that exhibit very different activities with target enzymes and share little sequence similarity. Thioredoxin-2 (Trx-2) from Anabaena resembles chloroplast type-f thioredoxin in

  20. Structural colour printing using a magnetically tunable and lithographically fixable photonic crystal

    NASA Astrophysics Data System (ADS)

    Kim, Hyoki; Ge, Jianping; Kim, Junhoi; Choi, Sung-Eun; Lee, Hosuk; Lee, Howon; Park, Wook; Yin, Yadong; Kwon, Sunghoon

    2009-09-01

    Many creatures in nature, such as butterflies and peacocks, display unique brilliant colours, known as `structural colours', which result from the interaction of light with periodic nanostructures on their surfaces. Mimicking such nanostructures found in nature, however, requires state-of-the-art nanofabrication techniques that are slow, expensive and not scalable. Herein, we demonstrate high-resolution patterning of multiple structural colours within seconds, based on successive tuning and fixing of colour using a single material along with a maskless lithography system. We have invented a material called `M-Ink', the colour of which is tunable by magnetically changing the periodicity of the nanostructure and fixable by photochemically immobilizing those structures in a polymer network. We also demonstrate a flexible photonic crystal for the realization of structural colour printing. The simple, controllable and scalable structural colour printing scheme presented may have a significant impact on colour production for general consumer goods.

  1. Structure prediction for molecular crystals using evolutionary algorithms: methodology and applications

    NASA Astrophysics Data System (ADS)

    Zhu, Qiang

    2011-03-01

    Evolutionary crystal structure prediction proved to be a powerful approach in determining the atomic crystal structure of materials. Here, we present a specifically designed algorithm for the prediction of the structure of molecular crystals. The main feature of this new approach is that each molecule is treated as a whole body, which drastically reduces the search space and improves the efficiency, but necessitates the introduction of new variation operators described here. We illustrate the efficiency of this approach by a search for ice (H2O) structures at zero pressure and temperature, which easily finds the structures of ice Ih and Ic, as well as the thermodynamically stable at these conditions ice XI. We successfully apply this method to finding the hitherto unknown structures of plastic phases of methane at high pressure. These structures are distinguished by an icosahedral packing of the molecules, and are likely candidate solutions for methane A and B. The author thanks Intel Corporation, Research Foundation of Stony Brook University, Rosnauka (Russia,contract 02.740.11.5102), and DARPA (grant 54751) for funding.

  2. Crystal structure of tin(IV) chloride octa-hydrate.

    PubMed

    Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang

    2014-12-01

    The title compound, [SnCl4(H2O)2]·6H2O, was crystallized according to the solid-liquid phase diagram at lower temperatures. It is built-up of SnCl4(H2O)2 octa-hedral units (point group symmetry 2) and lattice water mol-ecules. An intricate three-dimensional network of O-H?O and O-H?Cl hydrogen bonds between the complex molecules and the lattice water molecules is formed in the crystal structure. PMID:25552971

  3. Crystal structure of tin(IV) chloride octa­hydrate

    PubMed Central

    Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang

    2014-01-01

    The title compound, [SnCl4(H2O)2]·6H2O, was crystallized according to the solid–liquid phase diagram at lower temperatures. It is built-up of SnCl4(H2O)2 octa­hedral units (point group symmetry 2) and lattice water mol­ecules. An intricate three-dimensional network of O—H?O and O—H?Cl hydrogen bonds between the complex molecules and the lattice water molecules is formed in the crystal structure. PMID:25552971

  4. Synthesis, crystal structure and characterization of alkali metal hydroxoantimonates

    Microsoft Academic Search

    Alexey A. Mikhaylov; Elena A. Mel’nik; Andrei V. Churakov; Vladimir M. Novotortsev; Judith A. K. Howard; Sergey Sladkevich; Jenny Gun; Subramanian Bharathi; Ovadia Lev; Petr V. Prikhodchenko

    2011-01-01

    Several alkali metal hydroxoantimonates, K2[Sb(O)(OH)5], Na[Sb(OH)6], Cs[Sb(OH)6] and Cs2[Sb2(?-O)2(OH)8] were isolated from aqueous solutions and characterized by single crystal and powder X-ray diffraction studies and by FTIR and thermal analysis. Crystal structures involving [Sb(O)(OH)5]2? were never anticipated before, and this is also the first disclosure of a dinuclear antimonate [Sb2(?-O)2(OH)8]2?. Aqueous antimonate solutions of different pH were studied by high

  5. Crystal Engineering of Energetic Materials: Co-crystals of Ethylenedinitramine (EDNA) with Modified Performance and Improved Chemical Stability.

    PubMed

    Aakeröy, Christer B; Wijethunga, Tharanga K; Desper, John

    2015-07-27

    Invited for the cover of this issue is the group of Christer?B. Aakeröy at Kansas State University. The image depicts the transition from one page to the next reflecting how research in the area of energetic materials can be facilitated by new co-crystal technology. Read the full text of the article at 10.1002/chem.201501721. PMID:26119703

  6. Large single domain 123 material produced by seeding with single crystal rare earth barium copper oxide single crystals

    DOEpatents

    Todt, V.; Miller, D.J.; Shi, D.; Sengupta, S.

    1998-07-07

    A method of fabricating bulk YBa{sub 2}Cu{sub 3}O{sub x} where compressed powder oxides and/or carbonates of Y and Ba and Cu present in mole ratios to form YBa{sub 2}Cu{sub 3}O{sub x} are heated in the presence of a Nd{sub 1+x}Ba{sub 2{minus}x}Cu{sub 3}O{sub y} seed crystal to a temperature sufficient to form a liquid phase in the YBa{sub 2}Cu{sub 3}O{sub x} while maintaining the seed crystal solid. The materials are slowly cooled to provide a YBa{sub 2}Cu{sub 3}O{sub x} material having a predetermined number of domains between 1 and 5. Crack-free single domain materials can be formed using either plate shaped seed crystals or cube shaped seed crystals with a pedestal of preferential orientation material. 7 figs.

  7. Electronic structures of lead iodide based low-dimensional crystals

    NASA Astrophysics Data System (ADS)

    Umebayashi, T.; Asai, K.; Kondo, T.; Nakao, A.

    2003-04-01

    The electronic structures of three-dimensional and two-dimensional lead-halide-based crystals CH3NH3PbI3 and (C4H9NH3)2PbI4 are investigated by photoelectron spectroscopy and band calculations using the linear combination of atomic orbitals within the density-functional theory. For both crystals, the top of the valence band is found to consist mainly of the ?-antibonding states of Pb 6s and I 5p orbitals, and the bottom of the conduction band to be composed primarily of the ?-antibonding states of Pb 6p and I 5s orbitals. Photoelectron spectra of the valence-band region indicate that the electronic structures change depending on the dimensionality of the crystals. Based on the calculation results, the differences observed in the spectra are rationalized in terms of narrowing bandwidth as the dimensionality decreases from three to two dimensions. It is shown that the bandwidth narrowing of the two-dimensional crystal is due to zero dispersion in the vertical direction and the Jahn-Teller effect in the layered structure. These effects lead to a wideband gap and high exciton stability in (C4H9NH3)2PbI4.

  8. The study of crystallization of phase change materials and their applications for data storage

    Microsoft Academic Search

    Zhaohui Fan

    2004-01-01

    Phase change recording materials are amorphous semiconductors with large rates of crystallization. These materials are composed mainly of elements from Groups IV A, V A and VI A of the periodic table. Phase change materials can be reversibly transformed between amorphous and crystalline states. Both of these states can be retained at room temperature for long periods of time (>10

  9. Crystal structure of tannase from Lactobacillus plantarum.

    PubMed

    Ren, Bin; Wu, Mingbo; Wang, Qin; Peng, Xiaohong; Wen, Hua; McKinstry, William J; Chen, Qianming

    2013-08-01

    Tannins are water-soluble polyphenolic compounds in plants. Hydrolyzable tannins are derivatives of gallic acid (3,4,5-trihydroxybenzoic acid) or its meta-depsidic forms that are esterified to polyol, catechin, or triterpenoid units. Tannases are a family of esterases that catalyze the hydrolysis of the galloyl ester bond in hydrolyzable tannins to release gallic acid. The enzymes have found wide applications in food, feed, beverage, pharmaceutical, and chemical industries since their discovery more than a century ago, although little is known about them at the molecular level, including the details of the catalytic and substrate binding sites. Here, we report the first three-dimensional structure of a tannase from Lactobacillus plantarum. The enzyme displays an ?/? structure, featured by a large cap domain inserted into the classical serine hydrolase fold. A catalytic triad was identified in the structure, which is composed of Ser163, His451, and Asp419. During the binding of gallic acid, the carboxyl group of the molecule forges hydrogen-bonding interactions with the catalytic triad of the enzyme while the three hydroxyl groups make contacts with Asp421, Lys343, and Glu357 to form another hydrogen-bonding network. Mutagenesis studies demonstrated that these residues are indispensable for the activity of the enzyme. Structural studies of the enzyme in complex with a number of substrates indicated that the interactions at the galloyl binding site are the determinant force for the binding of substrates. The single galloyl binding site is responsible for the esterase and depsidase activities of the enzyme. PMID:23648840

  10. Crystal structure of mammalian purple acid phosphatase

    Microsoft Academic Search

    Luke W Guddat; Alan S McAlpine; David Hume; Susan Hamilton; John de Jersey; Jennifer L Martin

    1999-01-01

    Background: Mammalian purple acid phosphatases are highly conserved binuclear metal-containing enzymes produced by osteoclasts, the cells that resorb bone. The enzyme is a target for drug design because there is strong evidence that it is involved in bone resorption.Results: The 1.55Å resolution structure of pig purple acid phosphatase has been solved by multiple isomorphous replacement. The enzyme comprises two sandwiched?

  11. Structural non-uniformities in mercuric iodide crystals grown by two different vapour growth techniques

    NASA Astrophysics Data System (ADS)

    Rossberg, A.; Piechotka, M.; Wetzel, G.; Gastaldi, J.; Magerl, A.; Kaldis, E.

    1996-09-01

    The origin of extended structural defects and their distribution in vapour grown mercuric iodide crystals has been investigated. Starting from a highly purified and nearly stoichiometric source material, crystals were grown in different laboratories using different implementations of the vapour growth technique. The as-grown crystals were then investigated by means of ?-ray rocking curves (3D mapping) and synchrotron X-ray transmission topography. It has been found that not only the amount and distribution of mosaicity (tilt, twist), but also striations and grain boundaries depend primarily on the performance of the temperature control loops and on the 3D temperature fields during the growth in a particular apparatus. High radial or axial temperature gradients lead to the enhanced formation of grain boundaries and striations. Different growth mechanisms could be deduced from the different striation patterns observed.

  12. Sodium sulfate heptahydrate: direct observation of crystallization in a porous material 

    E-print Network

    Hamilton, Andrea; Hall, Christopher; Pel, Leo

    2008-10-15

    It is well known that sodium sulfate causes salt crystallization damage in building materials and rocks. However since the early 1900s the existence of the metastable heptahydrate has been largely forgotten and almost entirely overlooked...

  13. Method for monitoring the crystallization of an organic material from a liquid

    DOEpatents

    Asay, Blaine W.; Henson, Bryan F.; Sander, Robert K.; Robinson, Jeanne M.; Son, Steven F.; Dickson, Peter M.

    2004-10-05

    Method for monitoring the crystallization of at least one organic material from a liquid. According to the method, a liquid having at least one organic material capable of existing in at least one non-centrosymmetric phase is prepared. The liquid is interrogated with a laser beam at a chosen wavelength. As at least a portion of the at least one organic material crystallizes from the liquid, the intensity of any light scattered by the crystallized material at a wavelength equal to one-half the chosen wavelength of the interrogating laser beam is monitored. If the intensity of this scattered light, increases, then the crystals that form include at least one non-cetrosymmetric phase.

  14. Crystal structure of Li2FeS2

    NASA Astrophysics Data System (ADS)

    Batchelor, R. J.; Einstein, F. W. B.; Jones, C. H. W.; Fong, Rosamaria; Dahn, J. R.

    1988-03-01

    The crystal structure of Li2FeS2 has space group P3¯m1 with a=3.902(1) Å, c=6.294(2) Å, U=83.00 Aṧ, and Z=1. The structure refinement gives a final residual Rf=0.043 for 283 observations and nine variables (from single-crystal data using Mo K? radiation ?=0.710 69 Å). The structure consists of hexagonally-close-packed layers of sulfur with iron and lithium, equally and randomly, filling all of the tetrahedral interstices between the more separated pairs of sulfur layers. The remaining lithium atoms fill the octahedral interstices between the alternate, closer sulfur layers. To our knowledge this is the first ternary compound to have Fe(II) coordinated by sulfur atoms.

  15. The crystal structure of Ba 3V 4O 13

    NASA Astrophysics Data System (ADS)

    Gatehouse, B. M.; Guddat, L. W.; Roth, R. S.

    1987-12-01

    Ba 3V 4O 13 crystallizes in the monoclinic system with unit-cell dimensions (from single-crystal data) a = 16.100(3), b = 8.947(3), c = 10.173(3) Å, ? = 114.39(2)°, and space group {C2}/{c}, z = 4 . The structure was solved using Patterson and Fourier techniques. The structure was refined by full-matrix least-squares methods, using 1604 ( I ? 3 ?( I) unique countermeasured reflections, to a conventional R of 0.028 ( Rw 0.041). The structure comprises Ba 2+ and [V 4O 13] 6- ions. The [V 4O 13] 6- polyanion consists of four corner-shared vanadium tetrahedra in a U-shaped arrangement for which the torsion angle between the vanadium atoms is 56.07(6)°. Other known E4O n- 13 anions ( E = Al, Si, P, or Cr) comprising corner-shared tetrahedra all have torsion angles that are >172°.

  16. Crystal structure of the TSP-1 type 1 repeats

    PubMed Central

    Tan, Kemin; Duquette, Mark; Liu, Jin-huan; Dong, Yicheng; Zhang, Rongguang; Joachimiak, Andrzej; Lawler, Jack; Wang, Jia-huai

    2002-01-01

    Thrombospondin-1 (TSP-1) contains three type 1 repeats (TSRs), which mediate cell attachment, glycosaminoglycan binding, inhibition of angiogenesis, activation of TGF?, and inhibition of matrix metalloproteinases. The crystal structure of the TSRs reported in this article reveals a novel, antiparallel, three-stranded fold that consists of alternating stacked layers of tryptophan and arginine residues from respective strands, capped by disulfide bonds on each end. The front face of the TSR contains a right-handed spiral, positively charged groove that might be the “recognition” face, mediating interactions with various ligands. This is the first high-resolution crystal structure of a TSR domain that provides a prototypic architecture for structural and functional exploration of the diverse members of the TSR superfamily. PMID:12391027

  17. GPCR crystal structures: Medicinal chemistry in the pocket.

    PubMed

    Shonberg, Jeremy; Kling, Ralf C; Gmeiner, Peter; Löber, Stefan

    2015-07-15

    Recent breakthroughs in GPCR structural biology have significantly increased our understanding of drug action at these therapeutically relevant receptors, and this will undoubtedly lead to the design of better therapeutics. In recent years, crystal structures of GPCRs from classes A, B, C and F have been solved, unveiling a precise snapshot of ligand-receptor interactions. Furthermore, some receptors have been crystallized in different functional states in complex with antagonists, partial agonists, full agonists, biased agonists and allosteric modulators, providing further insight into the mechanisms of ligand-induced GPCR activation. It is now obvious that there is enormous diversity in the size, shape and position of the ligand binding pockets in GPCRs. In this review, we summarise the current state of solved GPCR structures, with a particular focus on ligand-receptor interactions in the binding pocket, and how this can contribute to the design of GPCR ligands with better affinity, subtype selectivity or efficacy. PMID:25638496

  18. Trapping of topological-structural defects in Coulomb crystals.

    PubMed

    Mielenz, M; Brox, J; Kahra, S; Leschhorn, G; Albert, M; Schaetz, T; Landa, H; Reznik, B

    2013-03-29

    We study experimentally and theoretically structural defects which are formed during the transition from a laser cooled cloud to a Coulomb crystal, consisting of tens of ions in a linear radio frequency trap. We demonstrate the creation of predicted topological defects ("kinks") in purely two-dimensional crystals and also find kinks which show novel dynamical features in a regime of parameters not considered before. The kinks are always observed at the center of the trap, showing a large nonlinear localized excitation, and the probability of their occurrence saturates at ?0.5. Simulations reveal a strong anharmonicity of the kink's internal mode of vibration, due to the kink's extension into three dimensions. As a consequence, the periodic Peierls-Nabarro potential experienced by a discrete kink becomes a globally confining potential, capable of trapping one cooled defect at the center of the crystal. PMID:23581315

  19. Crystal and molecular structure of N-methylpiperidine betaine hydrochloride

    NASA Astrophysics Data System (ADS)

    Dega-Szafran, Z.; Szafran, M.; Dulewicz, E.; Addlagatta, A.; Jaskólski, M.

    2003-06-01

    A 1:1 complex between N-methylpiperidine betaine and hydrochloric acid, MPBH·Cl, has been characterized by single crystal X-ray analysis, FTIR spectroscopy, and DFT calculations. The crystals are monoclinic, space group P2 1/ n, with a=6.0644(3), b=13.0220(6), c=12.7653(7) Å, ?=101.925(5)°. The piperidine ring adopts a chair conformation with the -CH 2COOH group in an axial and the-CH 3 group in an equatorial position. In the crystal, the Cl -anion is engaged in a medium-strong hydrogen bond with the COOH group (O-H⋯Cl -=2.9503(7) Å), in several C-H⋯Cl - contacts and, additionally, in three N +⋯Cl -intermolecular interactions. Four conformations (axial and equatorial, both protonated and unprotonated) of MPBHCl were examined by the B3LYP/6-31G(d,p) method. The calculated structure of MPBH·Cl(ax) is very similar to that in the crystal, except the N(1)-C(8)-C(9)-O(1) and N(1)-C(8)-C(9)-O(2) units, which are planar in the crystal but nonplanar in the isolated molecule. Powder FTIR spectra of MPBH·Cl and its deuterated analogue (MPBD·Cl) were measured and assignments of the observed bands to vibrations of the hydrogen bond and to internal vibrations are proposed.

  20. BE.442 Molecular Structure of Biological Materials, Fall 2002

    E-print Network

    Zhang, Shuguang, Dr.

    Basic molecular structural principles of biological materials. Molecular structures of various materials of biological origin, including collagen, silk, bone, protein adhesives, GFP, self-assembling peptides. Molecular ...

  1. BE.442 Molecular Structure of Biological Materials, Fall 2005

    E-print Network

    Zhang, Shuguang, Dr.

    Basic molecular structural principles of biological materials. Molecular structures of various materials of biological origin, including collagen, silk, bone, protein adhesives, GFP, self-assembling peptides. Molecular ...

  2. Dynamic and structural control utilizing smart materials and structures

    NASA Technical Reports Server (NTRS)

    Rogers, C. A.; Robertshaw, H. H.

    1989-01-01

    An account is given of several novel 'smart material' structural control concepts that are currently under development. The thrust of these investigations is the evolution of intelligent materials and structures superceding the recently defined variable-geometry trusses and shape memory alloy-reinforced composites; the substances envisioned will be able to autonomously evaluate emergent environmental conditions and adapt to them, and even change their operational objectives. While until now the primary objective of the developmental efforts presently discussed has been materials that mimic biological functions, entirely novel concepts may be formulated in due course.

  3. A conceptual design method for structures and structural materials

    NASA Astrophysics Data System (ADS)

    Kosaka, Iku

    To this point in time, most topology design formulations have been applied strictly to applications involving the layout of linear elastic materials. An objective of this dissertation is to extend topology design optimization to structures involving general, elastic and inelastic material behaviors. The desired results of variable topology material layout computations are stable, discrete and optimal material arrangements throughout the design domain. Such layout designs of general materials are achieved herein using a continuous topology optimization formulation based on classical Voigt and Reuss mixing rules, and hybrid combinations thereof. The continuous topology optimization formulation is coupled with novel spatial filtering to solve the problem of checkerboarding instabilities, and spatial symmetry reduction methods to enforce symmetries and reduce the size of the optimization problem. The proposed methods are first applied to compliance minimization and eigenvalue tailoring problems involving linear elastic material behaviors. Uniqueness, stability, interpretability, and manufacturability issues of the formulation are studied and noted for the compliance minimization problem. Then, a software integration scheme involving the usage of general purpose commercial FEM codes for continuum linear elastic structural topology optimization is briefly discussed. Topology design software which makes use of commercial FEM codes and the proposed topology design optimization formulation is developed and demonstrated on practical engineering problems. The proposed topology formulation is also extended to other novel engineering applications such as the design of structures with compliant mechanisms and the design of high-performance structural composites. In these novel classes of problems, high quality material layout solutions are obtained. Finally, structural topology optimization problems involving inelastic material behaviors are formulated and accurate algorithms for incremental topology design sensitivity analysis of energy type functionals are developed. The consistency between the structural topology design formulation and the developed sensitivity analysis algorithms is established on structural topology problems separately involving linear elastic materials, elastoplastic materials, and viscoelastic materials. The performance of the proposed framework is demonstrated by solving three topology optimization problems to maximize the limit strength of elastoplastic structures as well as to maximize the mechanical damping of viscoelastic structures.

  4. Crystallization properties of materials along the pseudo-binary line between GeTe and Sb

    NASA Astrophysics Data System (ADS)

    Cheng, Huai-Yu; Raoux, Simone; Jordan-Sweet, Jean L.

    2014-03-01

    GeTe is a well-know prototypical phase change material, while pure Sb is described as a material with strong resonant bonding properties which are indicative of a fast switching phase change material. We have studied the crystallization times and crystallization temperatures of phase-change materials along the GeTe-Sb pseudobinary line with compositions Ge1SbxTe1. It was observed that alloys with x ? 1-2 show the highest crystallization temperature and resistance in the crystalline phase (indicative of low reset current) but also the slowest crystallization speed. As many phase change materials, Ge1SbxTe1 materials also suffer from conflicting requirements between speed, thermal stability of the amorphous phase, and low reset current. The Ge-Sb-Te phase-change material compositions must be carefully designed to optimize device performance for a specific application. Ge1Sb6Te1 material is a promising candidate for storage-class memory with fast speed and a crystallization temperature that is substantially higher than Ge2Sb2Te5 thus promises good data retention.

  5. Electrochemical Characterization of Semiconductor Materials and Structures

    NASA Technical Reports Server (NTRS)

    1997-01-01

    For a period covering October 1, 1995 through August 12, 1996, the research group at CSU has conducted theoretical and experimental research on "Electrochemical Characterization of Semiconductor Materials and Structures. " The objective of this investigation was to demonstrate the applicability of electrochemical techniques for characterization of complex device structures based on InP and GaAs, Ge, InGaAs, InSb, InAs and InSb, including: (1) accurate EC-V net majority carrier concentration depth profiling, and (2) surface and bulk structural and electrical type defect densities. Our motivation for this R&D effort was as follows: "Advanced space solar cells and ThermoPhotoVoltaic (TPV) cells are fabricated using a large variety of III-V materials based on InP and GaAs for solar cells and low bandgap materials such as Ge, InGaAs, InAs and InSb for TPV applications. At the present time for complex device structures using these materials, however, there is no simple way to assess the quality of these structures prior to device fabrication. Therefore, process optimization is a very time consuming and a costly endeavor". Completion of this R&D effort would have had unquestionable benefits for space solar cell and TPV cells, since electrochemical characterization of the above cell structures, if properly designed can provide many useful structural and electrical material information virtually at any depth inside various layers and at the interfaces. This, could have been applied for step-by-step process optimization, which could have been used for fabrication of new generation high efficiency, low cost space PV and TPV cells.

  6. Crystal structure of four-stranded Oxytricha telomeric DNA

    NASA Technical Reports Server (NTRS)

    Kang, C.; Zhang, X.; Ratliff, R.; Moyzis, R.; Rich, A.

    1992-01-01

    The sequence d(GGGGTTTTGGGG) from the 3' overhang of the Oxytricha telomere has been crystallized and its three-dimensional structure solved to 2.5 A resolution. The oligonucleotide forms hairpins, two of which join to make a four-stranded helical structure with the loops containing four thymine residues at either end. The guanine residues are held together by cyclic hydrogen bonding and an ion is located in the centre. The four guanine residues in each segment have a glycosyl conformation that alternates between anti and syn. There are two four-stranded molecules in the asymmetric unit showing that the structure has some intrinsic flexibility.

  7. Ultra-high resolution crystal structure of recombinant caprine ?-lactoglobulin.

    PubMed

    Crowther, Jennifer M; Lassé, Moritz; Suzuki, Hironori; Kessans, Sarah A; Loo, Trevor S; Norris, Gillian E; Hodgkinson, Alison J; Jameson, Geoffrey B; Dobson, Renwick C J

    2014-11-01

    ?-Lactoglobulin (?lg) is the most abundant whey protein in the milks of ruminant animals. While bovine ?lg has been subjected to a vast array of studies, little is known about the caprine ortholog. We present an ultra-high resolution crystal structure of caprine ?lg complemented by analytical ultracentrifugation and small-angle X-ray scattering data. In both solution and crystalline states caprine ?lg is dimeric (K(D)<5 ?M); however, our data suggest a flexible quaternary arrangement of subunits within the dimer. These structural findings will provide insight into relationships among structural, processing, nutritional and immunological characteristics that distinguish cow's and goat's milk. PMID:25241165

  8. Crystal structure of inactive form of Rab3B

    SciTech Connect

    Zhang, Wei; Shen, Yang; Jiao, Ronghong; Liu, Yanli; Deng, Lingfu; Qi, Chao (Hebei); (Toronto); (Huazhong)

    2012-06-28

    Rab proteins are the largest family of ras-related GTPases in eukaryotic cells. They act as directional molecular switches at membrane trafficking, including vesicle budding, cargo sorting, transport, tethering, and fusion. Here, we generated and crystallized the Rab3B:GDP complex. The structure of the complex was solved to 1.9 {angstrom} resolution and the structural base comparison with other Rab3 members provides a structural basis for the GDP/GTP switch in controlling the activity of small GTPase. The comparison of charge distribution among the members of Rab3 also indicates their different roles in vesicular trafficking.

  9. Simulation of crystallization in Ge2Sb2Te5: A memory effect in the canonical phase-change material

    NASA Astrophysics Data System (ADS)

    Kalikka, J.; Akola, J.; Jones, R. O.

    2014-11-01

    Crystallization of amorphous Ge2Sb2Te5 (GST) has been studied using four extensive (460 atoms, up to 4 ns) density functional/molecular dynamics simulations at 600 K. This phase change material is a rare system where crystallization can be simulated without adjustable parameters over the physical time scale, and the results could provide insight into order-disorder processes in general. Crystallization is accompanied by an increase in the number of A B A B squares (A :Ge,Sb;B :Te), percolation, and the occurrence of low-frequency localized vibration modes. A sample with a history of order crystallizes completely in 1.2 ns, but ordering in others was less complete, even after 4 ns. The amorphous starting structures without memory display phases (>1 ns) with subcritical nuclei (10-50 atoms) ranging from nearly cubical blocks to stringlike configurations of A B A B squares and A B bonds extending across the cell. Percolation initiates the rapid phase of crystallization and is coupled to the directional p -type bonding in metastable GST. Cavities play a crucial role, and the final ordered structure is distorted rock salt with a face-centered cubic sublattice containing predominantly Te atoms. We comment on earlier models based on smaller and much shorter simulations.

  10. Crystal structure of the ?-racemate of methohexital

    PubMed Central

    Gelbrich, Thomas; Griesser, Ulrich J.

    2015-01-01

    Mol­ecules of the title compound, C14H18N2O3 [systematic name: 5-allyl-5-(hex-3-yn-2-yl)-1-methylpyrimidine-2,4,6(1H,3H,5H)-trione in the (RbSh)/(SbRh) racemic form], are connected by mutual N—H?O=C hydrogen bonds in which the carbonyl group at the 2-position of the pyrimidine­trione ring is employed. These inter­actions result in an inversion dimer which displays a central R 2 2(8) ring motif. This dimer is topologically distinct from that of the previously reported (SbRh) form, which is, however, also based on an R 2 2(8) motif. The methyl group at the 1-position of the pyrimidine­trione ring in the title structure is disordered over two sets of sites in a 0.57?(2):0.43?(2) ratio. PMID:25878820

  11. Structured materials for catalytic and sensing applications

    NASA Astrophysics Data System (ADS)

    Hokenek, Selma

    The optical and chemical properties of the materials used in catalytic and sensing applications directly determine the characteristics of the resultant catalyst or sensor. It is well known that a catalyst needs to have high activity, selectivity, and stability to be viable in an industrial setting. The hydrogenation activity of palladium catalysts is known to be excellent, but the industrial applications are limited by the cost of obtaining catalyst in amounts large enough to make their use economical. As a result, alloying palladium with a cheaper, more widely available metal while maintaining the high catalytic activity seen in monometallic catalysts is, therefore, an attractive option. Similarly, the optical properties of nanoscale materials used for sensing must be attuned to their application. By adjusting the shape and composition of nanoparticles used in such applications, very fine changes can be made to the frequency of light that they absorb most efficiently. The design, synthesis, and characterization of (i) size controlled monometallic palladium nanoparticles for catalytic applications, (ii) nickel-palladium bimetallic nanoparticles and (iii) silver-palladium nanoparticles with applications in drug detection and biosensing through surface plasmon resonance, respectively, will be discussed. The composition, size, and shape of the nanoparticles formed were controlled through the use of wet chemistry techniques. After synthesis, the nanoparticles were analyzed using physical and chemical characterization techniques such as X-Ray Diffraction (XRD), Transmission Electron Microscopy (TEM), and Scanning Transmission Electron Microscopy- Energy-Dispersive Spectrometry (STEM-EDX). The Pd and Ni-Pd nanoparticles were then supported on silica for catalytic testing using mass spectrometry. The optical properties of the Ag-Pd nanoparticles in suspension were further investigated using ultraviolet-visible spectrometry (UV-Vis). Monometallic palladium particles have been synthesized and characterized to establish the effects of nanoparticle size on catalytic activity in methanol decomposition. The physicochemical properties of the synthesized palladium-nickel nanoparticles will be discussed, as a function of the synthesis parameters. The optical characteristics of the Ag and Pd nanoparticles will be determined, with a view toward tuning the response of the nanoparticles for incorporation in sensors. Analysis of the monometallic palladium particles revealed a dependence of syngas production on nanoparticle size. The peak and steady state TOFs increased roughly linearly with the average nanoparticle diameter. The amount of coke deposited on the particle surfaces was found to be independent on the size of the nanoparticles. Shape control of the nickel-palladium nanoparticles with a high selectivity for (100) and (110) facets (? 80%) has been demonstrated. The resulting alloy nanoparticles were found to have homogeneous composition throughout their volume and maintain FCC crystal structure. Substitution of Ni atoms in the Pd lattice at a 1:3 molar ratio was found to induce lattice strains of ~1%. The Ag nanocubes synthesized exhibited behavior very similar to literature values, when taken on their own, exhibiting a pair of distinct absorbance peaks at 350 nm and 455 nm. In physical mixtures with the Pd nanoparticles synthesized, their behavior showed that the peak position of the Ag nanocubes' absorbance in UV-Vis could be tuned based on the relative proportions of the Ag and Pd nanoparticles present in the suspension analysed. The Ag polyhedra synthesized for comparison showed a broad doublet peak throughout the majority of the visible range before testing as a component in a physical mixture with the Pd nanoparticles. The addition of Pd nanoparticles to form a physical mixture resulted in some damping of the doublet peak observed as well as a corresponding shift in the baseline absorbance proportional to the amount of Pd added to the mixture.

  12. Zeolitic materials with hierarchical porous structures.

    PubMed

    Lopez-Orozco, Sofia; Inayat, Amer; Schwab, Andreas; Selvam, Thangaraj; Schwieger, Wilhelm

    2011-06-17

    During the past several years, different kinds of hierarchical structured zeolitic materials have been synthesized due to their highly attractive properties, such as superior mass/heat transfer characteristics, lower restriction of the diffusion of reactants in the mesopores, and low pressure drop. Our contribution provides general information regarding types and preparation methods of hierarchical zeolitic materials and their relative advantages and disadvantages. Thereafter, recent advances in the preparation and characterization of hierarchical zeolitic structures within the crystallites by post-synthetic treatment methods, such as dealumination or desilication; and structured devices by in situ and ex situ zeolite coatings on open-cellular ceramic foams as (non-reactive as well as reactive) supports are highlighted. Specific advantages of using hierarchical zeolitic catalysts/structures in selected catalytic reactions, such as benzene to phenol (BTOP) and methanol to olefins (MTO) are presented. PMID:21495091

  13. A 4-D dataset for validation of crystal growth in a complex three-phase material, ice cream

    NASA Astrophysics Data System (ADS)

    Rockett, P.; Karagadde, S.; Guo, E.; Bent, J.; Hazekamp, J.; Kingsley, M.; Vila-Comamala, J.; Lee, P. D.

    2015-06-01

    Four dimensional (4D, or 3D plus time) X-ray tomographic imaging of phase changes in materials is quickly becoming an accepted tool for quantifying the development of microstructures to both inform and validate models. However, most of the systems studied have been relatively simple binary compositions with only two phases. In this study we present a quantitative dataset of the phase evolution in a complex three-phase material, ice cream. The microstructure of ice cream is an important parameter in terms of sensorial perception, and therefore quantification and modelling of the evolution of the microstructure with time and temperature is key to understanding its fabrication and storage. The microstructure consists of three phases, air cells, ice crystals, and unfrozen matrix. We perform in situ synchrotron X-ray imaging of ice cream samples using in-line phase contrast tomography, housed within a purpose built cold-stage (-40 to +20oC) with finely controlled variation in specimen temperature. The size and distribution of ice crystals and air cells during programmed temperature cycling are determined using 3D quantification. The microstructural evolution of three-phase materials has many other important applications ranging from biological to structural and functional material, hence this dataset can act as a validation case for numerical investigations on faceted and non-faceted crystal growth in a range of materials.

  14. Nematic liquid crystals with a tetrafluoroethylene bridge in the mesogenic core structure.

    PubMed

    Kirsch, P; Bremer, M; Huber, F; Lannert, H; Ruhl, A; Lieb, M; Wallmichrath, T

    2001-06-13

    A dramatic increase of the clearing temperatures of liquid crystals based on bis(cyclohexyl)ethane 1 by 50 to 70 K can be achieved by the perfluorination of the central ethylene link. Conformational analysis indicates that this effect is due to the increased rigidity of the mesogenic core structure and to the suppression of conformers with a bent shape. Materials based on bis(cylohexyl)tetrafluoroethane 2 might play a crucial role as materials for the next generation of active matrix LCDs with reduced power consumption. PMID:11389620

  15. Highly Accurate Method for Measuring Ordinary and Extraordinary Refractive Indices of Liquid Crystal Materials, Cell Thickness, and Pretilt Angle of Liquid Crystal Cells Using Ellipsometry

    Microsoft Academic Search

    Yuji Ohno; Takahiro Ishinabe; Tetsuya Miyashita; Tatsuo Uchida

    2009-01-01

    A new method for measuring the ordinary and extraordinary refractive indices of liquid crystal materials with high accuracy was devised by considering the multiple interferences in the liquid crystal cell. Refractive indices, liquid crystal cell thickness, and pretilt angle can be obtained from the numerical fitting between the measured and calculated values of the wavelength-amplitude ratio characteristics at one incidence

  16. EVO—Evolutionary algorithm for crystal structure prediction

    NASA Astrophysics Data System (ADS)

    Bahmann, Silvia; Kortus, Jens

    2013-06-01

    We present EVO—an evolution strategy designed for crystal structure search and prediction. The concept and main features of biological evolution such as creation of diversity and survival of the fittest have been transferred to crystal structure prediction. EVO successfully demonstrates its applicability to find crystal structures of the elements of the 3rd main group with their different spacegroups. For this we used the number of atoms in the conventional cell and multiples of it. Running EVO with different numbers of carbon atoms per unit cell yields graphite as the lowest energy structure as well as a diamond-like structure, both in one run. Our implementation also supports the search for 2D structures and was able to find a boron sheet with structural features so far not considered in literature. Program summaryProgram title: EVO Catalogue identifier: AEOZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOZ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 23488 No. of bytes in distributed program, including test data, etc.: 1830122 Distribution format: tar.gz Programming language: Python. Computer: No limitations known. Operating system: Linux. RAM: Negligible compared to the requirements of the electronic structure programs used Classification: 7.8. External routines: Quantum ESPRESSO (http://www.quantum-espresso.org/), GULP (https://projects.ivec.org/gulp/) Nature of problem: Crystal structure search is a global optimisation problem in 3N+3 dimensions where N is the number of atoms in the unit cell. The high dimensional search space is accompanied by an unknown energy landscape. Solution method: Evolutionary algorithms transfer the main features of biological evolution to use them in global searches. The combination of the "survival of the fittest" (deterministic) and the randomised choice of the parents and normally distributed mutation steps (non-deterministic) provides a thorough search. Restrictions: The algorithm is in principle only restricted by a huge search space and simultaneously increasing calculation time (memory, etc.), which is not a problem for our piece of code but for the used electronic structure programs. Running time: The simplest provided case runs serially and takes 30 minutes to one hour. All other calculations run for significantly longer time depending on the parameters like the number and sort of atoms and the electronic structure program in use as well as the level of parallelism included.

  17. Disordered one-dimensional photonic structures composed by more than two materials with the same optical thickness

    E-print Network

    Kriegel, Ilka

    2014-01-01

    The optical properties of photonic structures made with more than two materials are very interesting for optical filtering and lighting applications. Herein, we compared the transmission properties of one-dimensional photonic crystals made with three, four and five materials, showing that, with a photonic crystal made of t different materials, the band gap splits in t-1 bands. The same optical thickness for the different materials layers results in split photonic band gaps with the same intensity. Photonic crystals with more than two materials result in a simple structure that could be used for multi-feature optical filters, or that could provide feedback for multi-emission distributed feedback lasers. Furthermore, we analyzed the transmission properties of ternary and quaternary random photonic structures. These materials could very interesting for light trapping in photovoltaic devices.

  18. Microstrip Photonic Crystals and their Application for Measurement Parameters of Materials

    Microsoft Academic Search

    Dmitry A. Usanov; Alexander V. Skripal; Anton V. Abramov; Anton S. Bogolubov; Maxim Y. Kulikov

    2008-01-01

    The computer simulation and experimental investigation of frequency dependencies of the reflectance and the transmittance of photonic crystals based on the microstrip structures in the frequency band 0-20 GHz have been performed. The investigations were performed for the photonic crystal with irregularity introduced as changed geometry size of the stripline conductor or changed substrate permittivity of one of the sequence

  19. Structural evolvement and thermoelectric properties of Cu(3-x)Sn(x)Se? compounds with diamond-like crystal structures.

    PubMed

    Fan, Jing; Schnelle, Walter; Antonyshyn, Iryna; Veremchuk, Igor; Carrillo-Cabrera, Wilder; Shi, Xun; Grin, Yuri; Chen, Lidong

    2014-11-28

    Polycrystalline samples of Cu(3-x)Sn(x)Se3 were synthesized in the composition range x = 0.87-1.05. A compositionally induced evolvement from tetragonal via cubic to monoclinic crystal structures is observed, when the composition changes from a Cu-rich to a Sn-rich one. The Cu(3-x)Sn(x)Se3 materials show a metal-to-semiconductor transition with increasing x. Electronic transport properties are governed by the charge-carrier concentration which is well described by a linear dispersion-band model. The lattice component of the thermal conductivity is practically independent of x which is attributed to the opposite influence of the atomic ordering and the inhomogeneous distribution of the Cu-Se or Sn-Se bonds with different polarities in the crystal structure. The highest thermoelectric figure of merit ZT of 0.34 is achieved for x = 1.025 at 700 K. PMID:25286143

  20. Crystal structure of bis(pyridine betaine) hydrochloride monohydrate

    NASA Astrophysics Data System (ADS)

    Xiao-Ming, Chen; Mak, Thomas C. W.

    1990-04-01

    Bis(pyridine betaine) hydrochloride monohydrate, 2C 5H 5NCH 2COO·HCl·H 2O, crystallizes in space group Pnna (No. 52), with a=15.623(3), b=19.707(3), c=5.069(1) Å, and Z=4. The structure has been refined to RF=0.067 for 1207 observed (| F0|>6?| F0|) Mo K? data. The carboxylate groups of a pair of pyridine betaine molecules are bridged by a proton to form a centrosymmetric dimer featuring a very strong hydrogen bond of length 2.436(6) Å. The crystal structure comprises a packing of such [(C 5H 5NCH 2COO) 2H] + moieties and hydrogen-bonded (Cl -{dH 2O} ?) zigzag chains running parallel to the c axis.

  1. Crystal structure of BIS(Betaine) hydrochloride monohydrate

    NASA Astrophysics Data System (ADS)

    Chen, Xiao-Ming; Mak, Thomas C. W.

    1990-11-01

    Bis(betaine) hydrochloride monohydrate, 2Me 3NCH 2COO·HCI·H 2O, crystallizes in space group Pnma (No. 62), with a=11.904(1), b=22.454(5), c=5.624(1) Å, and Z=4. The structure has been refined to RinF=0.046 for 863 observed (| Fo||>6?| Fo|) Mo K? data. the carboxylate groups of a pair of betaine molecules are bridged by a proton to form a centrosymmetric dimer featuring a very strong hydrogen bond of length 2.454(4) Å. The crystal structure comprises a packing of such [(Me 3NCH 2COO) 2H] + moieties and hydrogen-bonded (Cl -·H 2O) ? zigzag chains running parallel to the c axis.

  2. Synthesis and crystal structure of EuBi{sub 2}

    SciTech Connect

    Sun Zhongming [State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou City, Fujian Province 350002 (China); Mao Jianggao [State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou City, Fujian Province 350002 (China)]. E-mail: mjg@ms.fjirsm.ac.cn

    2004-10-01

    The new hypervalent binary phase EuBi{sub 2} was obtained from high temperature solid-state reactions of the pure metal elements in welded Ta tubes under argon atmosphere. Its structure was established by single-crystal X-ray diffraction. The title compound crystallizes in the tetragonal space group I4{sub 1}/amd (No. 141) with cell parameters of a=4.726(1),c=34.221(9)A,V=764.3(3)A3, and Z=8. The structure of EuBi{sub 2} is isotypic with HfGa{sub 2} and features 1D Bi{sup -} zigzag anionic chains along both a- and b-axes and 2D Bi{sup -} square sheets normal to c-axis. It can be formulated as Eu{sup 2+}(Bi){sub chain}{sup -}(Bi){sub square}{sup -}.

  3. Ifluence of crystallization and entrainment of cooler material on the emplacement of basaltic aa lava flows

    NASA Technical Reports Server (NTRS)

    Crisp, Joy; Baloga, Stephen

    1994-01-01

    A theoretical model is used to describe and investigate the effects of simultaneous crystallization, radiation loss, and entrainment of cooler material on the temperature of a well-mixed core of an active aa lava flow. Entrainment of crust, levee debris, and base material into the interior of active flows has been observed, but the degree of assimilation and the thermal consequences are difficult to quantify. The rate of entrainment can be constrained by supplementing the theoretical model with information on the crystallization along the path of the flow and estimation of the radiative loss from the flow interior. Application of the model is demonstrated with the 1984 Mauna Loa flow, which was erupted about 30 C undercooled. Without any entrainment of cooler material, the high crystallization rates would have driven temperatures in the core wall above temperatures measured by thermocouple and estimated from glass geothermometry. One plausible scenario for this flow, which agrees with available temperature and crystallinity measurements, has a high initial rate of entrainment during the first 8 hours of travel (a mass ratio of entrained material to fluid core of about 15% if the average temperature of the entrained material was 600 C), which counterbalances the latent heat from approximately 40% crystallization. In this scenario, the model suggests an additional 5% crystallization and a 5% entrainment mass ratio over the subsequent 16-hour period. Measurements of crystallization, radiative losses, and entrainment factors are necessary for understanding the detailed thermal histories of active lava flows.

  4. Bulk crystal growth of scintillator materials for gamma ray detectors

    Microsoft Academic Search

    Mohan Aggarwal

    2008-01-01

    Within the past few years, it has been demonstrated that several new rare earth halide scintillation detector crystals such as cerium doped lanthanum bromide (LaBr3:Ce) have high output and improved energy deposit to light linearity and thus they can substantially enhance the performance of the next generation of gamma ray detectors. These detectors have a variety of applications in NASA

  5. Crystal Structures of Aedes Aegypt Alanine Glyoxylate Aminotransferase

    SciTech Connect

    Han,Q.; Robinson, H.; Gao, Y.; Vogelaar, N.; Wilson, S.; Rizzi, M.; Li, J.

    2006-01-01

    Mosquitoes are unique in having evolved two alanine glyoxylate aminotransferases (AGTs). One is 3-hydroxykynurenine transaminase (HKT), which is primarily responsible for catalyzing the transamination of 3-hydroxykynurenine (3-HK) to xanthurenic acid (XA). Interestingly, XA is used by malaria parasites as a chemical trigger for their development within the mosquito. This 3-HK to XA conversion is considered the major mechanism mosquitoes use to detoxify the chemically reactive and potentially toxic 3-HK. The other AGT is a typical dipteran insect AGT and is specific for converting glyoxylic acid to glycine. Here we report the 1.75{angstrom} high-resolution three-dimensional crystal structure of AGT from the mosquito Aedes aegypti (AeAGT) and structures of its complexes with reactants glyoxylic acid and alanine at 1.75 and 2.1{angstrom} resolution, respectively. This is the first time that the three-dimensional crystal structures of an AGT with its amino acceptor, glyoxylic acid, and amino donor, alanine, have been determined. The protein is dimeric and adopts the type I-fold of pyridoxal 5-phosphate (PLP)-dependent aminotransferases. The PLP co-factor is covalently bound to the active site in the crystal structure, and its binding site is similar to those of other AGTs. The comparison of the AeAGT-glyoxylic acid structure with other AGT structures revealed that these glyoxylic acid binding residues are conserved in most AGTs. Comparison of the AeAGT-alanine structure with that of the Anopheles HKT-inhibitor complex suggests that a Ser-Asn-Phe motif in the latter may be responsible for the substrate specificity of HKT enzymes for 3-HK.

  6. Self-healing structural composite materials

    Microsoft Academic Search

    M. R. Kessler; N. R. Sottos; S. R. White

    2003-01-01

    A self-healing fiber-reinforced structural polymer matrix composite material is demonstrated. In the composite, a microencapsulated healing agent and a solid chemical catalyst are dispersed within the polymer matrix phase. Healing is triggered by crack propagation through the microcapsules, which then release the healing agent into the crack plane. Subsequent exposure of the healing agent to the chemical catalyst initiates polymerization

  7. Crystal structure of the sodium–potassium pump

    Microsoft Academic Search

    J. Preben Morth; Bjørn P. Pedersen; Mads S. Toustrup-Jensen; Thomas L.-M. Sørensen; Janne Petersen; Jens Peter Andersen; Bente Vilsen; Poul Nissen

    2007-01-01

    The Na+,K+-ATPase generates electrochemical gradients for sodium and potassium that are vital to animal cells, exchanging three sodium ions for two potassium ions across the plasma membrane during each cycle of ATP hydrolysis. Here we present the X-ray crystal structure at 3.5Å resolution of the pig renal Na+,K+-ATPase with two rubidium ions bound (as potassium congeners) in an occluded state

  8. Crystal structure of an H\\/ACA box ribonucleoprotein particle

    Microsoft Academic Search

    Ling Li; Keqiong Ye

    2006-01-01

    H\\/ACA ribonucleoprotein particles (RNPs) are a family of RNA pseudouridine synthases that specify modification sites through guide RNAs. They also participate in eukaryotic ribosomal RNA processing and are a component of vertebrate telomerases. Here we report the crystal structure, at 2.3Å resolution, of an entire archaeal H\\/ACA RNP consisting of proteins Cbf5, Nop10, Gar1 and L7ae, and a single-hairpin H\\/ACA

  9. Crystal structure of the PB1 domain of NBR1

    Microsoft Academic Search

    Simone Müller; Inari Kursula; Peijian Zou; Matthias Wilmanns

    2006-01-01

    The scaffold protein NBR1 is involved in signal transmission downstream of the serine\\/protein kinase from the giant muscle protein titin. Its N-terminal Phox and Bem1p (PB1) domain plays a critical role in mediating protein–protein interactions with both titin kinase and with another scaffold protein, p62. We have determined the crystal structure of the PB1 domain of NBR1 at 1.55Å resolution.

  10. Crystal structure of the human laminin receptor precursor.

    PubMed

    Jamieson, Kelly V; Wu, Jinhua; Hubbard, Stevan R; Meruelo, Daniel

    2008-02-01

    The human laminin receptor (LamR) interacts with many ligands, including laminin, prions, Sindbis virus, and the polyphenol (-)-epigallocatechin-3-gallate (EGCG), and has been implicated in a number of diseases. LamR is overexpressed on tumor cells, and targeting LamR elicits anti-cancer effects. Here, we report the crystal structure of human LamR, which provides insights into its function and should facilitate the design of novel therapeutics targeting LamR. PMID:18063583

  11. Crystal structure of lead(II) tartrate: a redetermination.

    PubMed

    Weil, Matthias

    2015-01-01

    Single crystals of poly[?4-tartrato-?(6) O (1),O (3):O (1'):O (2),O (4):O (4')-lead], [Pb(C4H4O6)] n , were grown in a gel medium. In comparison with the previous structure determination of this compound from laboratory powder X-ray diffraction data [De Ridder et al. (2002 ?). Acta Cryst. C58, m596-m598], the redetermination on the basis of single-crystal data reveals the absolute structure, all atoms with anisotropic displacement parameters and a much higher accuracy in terms of bond lengths and angles. It could be shown that a different space group or incorporation of water as reported for similarly gel-grown lead tartrate crystals is incorrect. In the structure, each Pb(2+) cation is bonded to eight O atoms of five tartrate anions, while each tartrate anion links four Pb(2+) cations. The resulting three-dimensional framework is stabilized by O-H?O hydrogen bonds between the OH groups of one tartrate anion and the carboxyl-ate O atoms of adjacent anions. PMID:25705458

  12. Crystal structure of lead(II) tartrate: a redetermination

    PubMed Central

    Weil, Matthias

    2015-01-01

    Single crystals of poly[?4-tartrato-?6 O 1,O 3:O 1?:O 2,O 4:O 4?-lead], [Pb(C4H4O6)]n, were grown in a gel medium. In comparison with the previous structure determination of this compound from laboratory powder X-ray diffraction data [De Ridder et al. (2002 ?). Acta Cryst. C58, m596–m598], the redetermination on the basis of single-crystal data reveals the absolute structure, all atoms with anisotropic displacement parameters and a much higher accuracy in terms of bond lengths and angles. It could be shown that a different space group or incorporation of water as reported for similarly gel-grown lead tartrate crystals is incorrect. In the structure, each Pb2+ cation is bonded to eight O atoms of five tartrate anions, while each tartrate anion links four Pb2+ cations. The resulting three-dimensional framework is stabilized by O—H?O hydrogen bonds between the OH groups of one tartrate anion and the carboxyl­ate O atoms of adjacent anions. PMID:25705458

  13. Indirect estimation of structural nanoheterogeneity of crystal-forming media (melts)

    NASA Astrophysics Data System (ADS)

    Askhabov, Askhab

    2015-04-01

    Many experimental data testifying of ultramicroheterogeneous structure (nanoheterogeneity) of crystal-forming media has been accumulated by this time [1]. Numerous attempts of theoretical substantiation of existence in supersaturated (overcooled) medium of differently structured atomic-molecular formations named differently-associates, clusters etc. are also widely known. In particular, formation in crystal-forming media of specific nanoclusters of "hidden phase" (quatarons) is the key idea of the concept of cluster self-organization of matter at nanolevel in nonequilibrium conditions, developed by us [2]. However the question on whether there is any connection between structured of medium and such a fundamental its characteristic as surface tension (specific surface energy) was not discussed yet. In this work we propose a simple way of determination of the first correction to surface energy (tension) on curvature of interphase boundary, on this basis an attempt on the solution of the problem of connection of the crystal - forming media structure with values of their surface energy is undertaken. The question theory is given in our earlier published work [3]. As a result we obtained the data that evidence of nanoheterogeneity of crystal-forming media even near to equilibrium. According to the calculations made under the obtained formulas with use of known values of surface tension of melts, the quataron structures characterizing structural nanoheterogeneity of crystal-forming media, close to melting temperature represent cluster formation consisting of small number of atoms. In geometrical interpretation, despite the non - rigid structure and oscillating character of bonds between atoms, the quatarons in most cases can be characterized in terms of simple polyhedrons - from an octahedron with number of surface atoms n=6 to truncated icosahedrons (n=60). It is also obvious that these areas of structural nanoheterogeneity in melt can be considered as an area of short-range order. The work is supported by grants of SC-4795.2014.5 and RFBR 14-05-90403. 1. D. Gebauer, H. Coffen. Nano Today, 2011. 6. P. 564-584. 2. A.M. Askhabov. Cluster (quataron) self-organization of matter at nanolevel and formation of crystalline and non-crystalline materials // Zapiski Russian Mineralogical Society, 2004. 4. P. 108-123 (in Russian). 3. A.M. Askhabov. Surface Energy and Structural Heterogeneity of Crystal-Forming Media // Doklady Earth Sciences, 2011. 436.1. P. 73-75.

  14. Crystal structure of a COG4313 outer membrane channel.

    PubMed

    Berg, Bert van den; Bhamidimarri, Satya Prathyusha; Winterhalter, Mathias

    2015-01-01

    COG4313 proteins form a large and widespread family of outer membrane channels and have been implicated in the uptake of a variety of hydrophobic molecules. Structure-function studies of this protein family have so far been hampered by a lack of structural information. Here we present the X-ray crystal structure of Pput2725 from the biodegrader Pseudomonas putida F1, a COG4313 channel of unknown function, using data to 2.3?Å resolution. The structure shows a 12-stranded barrel with an N-terminal segment preceding the first ?-strand occluding the lumen of the barrel. Single channel electrophysiology and liposome swelling experiments suggest that while the narrow channel visible in the crystal structure does allow passage of ions and certain small molecules in vitro, Pput2725 is unlikely to function as a channel for hydrophilic molecules. Instead, the presence of bound detergent molecules inside the barrel suggests that Pput2725 mediates uptake of hydrophobic molecules. Sequence alignments and the locations of highly conserved residues suggest the presence of a dynamic lateral opening through which hydrophobic molecules might gain entry into the cell. Our results provide the basis for structure-function studies of COG4313 family members with known function, such as the SphA sphingosine uptake channel of Pseudomonas aeruginosa. PMID:26149193

  15. SHELXT – Integrated space-group and crystal-structure determination

    SciTech Connect

    Sheldrick, George M., E-mail: gsheldr@shelx.uni-ac.gwdg.de [Georg-August Universität Göttingen, Tammannstrasse 4, Göttingen, 37077 (Germany)

    2015-01-01

    SHELXT automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present. The new computer program SHELXT employs a novel dual-space algorithm to solve the phase problem for single-crystal reflection data expanded to the space group P1. Missing data are taken into account and the resolution extended if necessary. All space groups in the specified Laue group are tested to find which are consistent with the P1 phases. After applying the resulting origin shifts and space-group symmetry, the solutions are subject to further dual-space recycling followed by a peak search and summation of the electron density around each peak. Elements are assigned to give the best fit to the integrated peak densities and if necessary additional elements are considered. An isotropic refinement is followed for non-centrosymmetric space groups by the calculation of a Flack parameter and, if appropriate, inversion of the structure. The structure is assembled to maximize its connectivity and centred optimally in the unit cell. SHELXT has already solved many thousand structures with a high success rate, and is optimized for multiprocessor computers. It is, however, unsuitable for severely disordered and twinned structures because it is based on the assumption that the structure consists of atoms.

  16. Crystal structure of a COG4313 outer membrane channel

    PubMed Central

    Berg, Bert van den; Bhamidimarri, Satya Prathyusha; Winterhalter, Mathias

    2015-01-01

    COG4313 proteins form a large and widespread family of outer membrane channels and have been implicated in the uptake of a variety of hydrophobic molecules. Structure-function studies of this protein family have so far been hampered by a lack of structural information. Here we present the X-ray crystal structure of Pput2725 from the biodegrader Pseudomonas putida F1, a COG4313 channel of unknown function, using data to 2.3?Å resolution. The structure shows a 12-stranded barrel with an N-terminal segment preceding the first ?-strand occluding the lumen of the barrel. Single channel electrophysiology and liposome swelling experiments suggest that while the narrow channel visible in the crystal structure does allow passage of ions and certain small molecules in vitro, Pput2725 is unlikely to function as a channel for hydrophilic molecules. Instead, the presence of bound detergent molecules inside the barrel suggests that Pput2725 mediates uptake of hydrophobic molecules. Sequence alignments and the locations of highly conserved residues suggest the presence of a dynamic lateral opening through which hydrophobic molecules might gain entry into the cell. Our results provide the basis for structure-function studies of COG4313 family members with known function, such as the SphA sphingosine uptake channel of Pseudomonas aeruginosa. PMID:26149193

  17. Probabilistic analysis of a materially nonlinear structure

    NASA Technical Reports Server (NTRS)

    Millwater, H. R.; Wu, Y.-T.; Fossum, A. F.

    1990-01-01

    A probabilistic finite element program is used to perform probabilistic analysis of a materially nonlinear structure. The program used in this study is NESSUS (Numerical Evaluation of Stochastic Structure Under Stress), under development at Southwest Research Institute. The cumulative distribution function (CDF) of the radial stress of a thick-walled cylinder under internal pressure is computed and compared with the analytical solution. In addition, sensitivity factors showing the relative importance of the input random variables are calculated. Significant plasticity is present in this problem and has a pronounced effect on the probabilistic results. The random input variables are the material yield stress and internal pressure with Weibull and normal distributions, respectively. The results verify the ability of NESSUS to compute the CDF and sensitivity factors of a materially nonlinear structure. In addition, the ability of the Advanced Mean Value (AMV) procedure to assess the probabilistic behavior of structures which exhibit a highly nonlinear response is shown. Thus, the AMV procedure can be applied with confidence to other structures which exhibit nonlinear behavior.

  18. Study of structural modification of CdZnTe bulk crystals induced by bismuth doping

    NASA Astrophysics Data System (ADS)

    Carcelén, V.; Redondo-Cubero, A.; Gutiérrez-Puebla, E.; Rodríguez-Velamazán, J. A.; Monge, M. A.; Diéguez, E.; Marero, D. Martín y.

    2010-01-01

    The effect of the incorporation of Bi in the structure of Cd 1-xZn xTe bulk crystals has been investigated by ion channeling, X-ray and neutron diffraction techniques. The analysis of the data reveals that the growing method produces high quality crystals, which are uniformly degraded by the incorporation of Bi. Bismuth shows an amphoteric behavior with the ability to occupy Te positions in the zinc-blende structure and it has been found that Bi also goes to a new site (¼ ¼ 5/4). These results explain the important properties of the material and pave the way for enhanced X- and gamma-rays room temperature detectors.

  19. Gyroid cuticular structures in butterfly wing scales: biological photonic crystals.

    PubMed

    Michielsen, K; Stavenga, D G

    2008-01-01

    We present a systematic study of the cuticular structure in the butterfly wing scales of some papilionids (Parides sesostris and Teinopalpus imperialis) and lycaenids (Callophrys rubi, Cyanophrys remus, Mitoura gryneus and Callophrys dumetorum). Using published scanning and transmission electron microscopy (TEM) images, analytical modelling and computer-generated TEM micrographs, we find that the three-dimensional cuticular structures can be modelled by gyroid structures with various filling fractions and lattice parameters. We give a brief discussion of the formation of cubic gyroid membranes from the smooth endoplasmic reticulum in the scale's cell, which dry and harden to leave the cuticular structure behind when the cell dies. The scales of C. rubi are a potentially attractive biotemplate for producing three-dimensional optical photonic crystals since for these scales the cuticle-filling fraction is nearly optimal for obtaining the largest photonic band gap in a gyroid structure. PMID:17567555

  20. Crystal structure of a soluble cleaved HIV-1 envelope trimer

    PubMed Central

    Julien, Jean-Philippe; Cupo, Albert; Sok, Devin; Stanfield, Robyn L.; Lyumkis, Dmitry; Deller, Marc C.; Klasse, Per-Johan; Burton, Dennis R.; Sanders, Rogier W.; Moore, John P.; Ward, Andrew B.; Wilson, Ian A.

    2013-01-01

    HIV-1 entry into CD4+ target cells is mediated by cleaved envelope glycoprotein (Env) trimers that have been challenging to characterize structurally. Here, we describe the crystal structure at 4.7 Å of an antigenically near-native, cleaved, stabilized, soluble Env trimer (termed BG505 SOSIP.664 gp140) in complex with a potent broadly neutralizing antibody, PGT122. The structure shows a pre-fusion state of gp41, the interaction between the component gp120 and gp41 subunits, and how a close association between the gp120 V1/V2/V3 loops stabilizes the trimer apex around the three-fold axis. The complete epitope of PGT122 on the trimer involves gp120 V1, V3 and several surrounding glycans. This trimer structure advances our understanding of how Env functions and is presented to the immune system, and provides a blueprint for structure-based vaccine design. PMID:24179159

  1. Crystal structure of a soluble cleaved HIV-1 envelope trimer.

    PubMed

    Julien, Jean-Philippe; Cupo, Albert; Sok, Devin; Stanfield, Robyn L; Lyumkis, Dmitry; Deller, Marc C; Klasse, Per-Johan; Burton, Dennis R; Sanders, Rogier W; Moore, John P; Ward, Andrew B; Wilson, Ian A

    2013-12-20

    HIV-1 entry into CD4(+) target cells is mediated by cleaved envelope glycoprotein (Env) trimers that have been challenging to characterize structurally. Here, we describe the crystal structure at 4.7 angstroms of a soluble, cleaved Env trimer that is stabilized and antigenically near-native (termed the BG505 SOSIP.664 gp140 trimer) in complex with a potent broadly neutralizing antibody, PGT122. The structure shows a prefusion state of gp41, the interaction between the component gp120 and gp41 subunits, and how a close association between the gp120 V1/V2/V3 loops stabilizes the trimer apex around the threefold axis. The complete epitope of PGT122 on the trimer involves gp120 V1, V3, and several surrounding glycans. This trimer structure advances our understanding of how Env functions and is presented to the immune system, and provides a blueprint for structure-based vaccine design. PMID:24179159

  2. Structural, spectroscopic, and nonlinear optical investigations on a novel nonlinear optical crystal: hippuric acid doped ammonium di hydrogen phosphate (HAADP).

    PubMed

    Kumaresh, A; Kumar, R Arun

    2014-01-01

    Transparent single crystals of pure and 1 mol% hippuric acid doped ammonium di hydrogen phosphate (HAADP) were grown from aqueous solution by employing slow evaporation technique. Crystallinity of the grown crystals was studied by powder X-ray diffraction analysis. Both pure ADP and HAADP crystals exhibit tetragonal crystal structure. The bonding structure and molecular associations due to chemical reactions were analyzed by FTIR spectroscopy. It also confirms the functional groups present in the grown crystals. UV-Vis-NIR spectral analysis was carried out to study the optical characteristics of the crystals which reveal that the cutoff wavelength for both pure and hippuric acid doped ADP crystal is around 300 nm. From these spectra it can be clearly inferred that there is an absence of characteristic absorption in the region between 340 and 1200 nm, which is a most desirable property of a material for both SHG and other NLO applications. Second harmonic generation (SHG) test adopting the Kurtz Perry technique revealed that the second harmonic generation efficiency of HAADP is 1.5 times that of pure ADP crystal. PMID:24287047

  3. Control of Spin Wave Band Structure and Propagation in Two-Dimensional Magnonic Crystals

    NASA Astrophysics Data System (ADS)

    Sietsema, Glade; Flatté, Michael E.

    2015-03-01

    We have studied the properties of spin waves in two-dimensional magnonic crystals consisting of a magnetic material arranged in a lattice of cylinders and embedded in a second magnetic material. Dispersion curves, linewidths, and spin wave propagation patterns were obtained from the Landau-Lifshitz-Gilbert equation using the plane wave expansion method. We have examined how these results are affected by various parameters including the shape of the cylinders, the lattice structure, the material properties, and the spin-orbit interaction. Adjusting these values can open or close band gaps and drastically shift the frequency range of the band structure. The spin wave propagation patterns were found to exhibit high directionality dependent on the excitation frequency and can also be modified with the aforementioned parameters. This work was supported in part by DARPA/MESO and by C-SPIN, one of six centers of STARnet, a Semiconductor Research Corporation program, sponsored by MARCO and DARPA.

  4. A novel laser-based method for controlled crystallization in dental prosthesis materials

    NASA Astrophysics Data System (ADS)

    Cam, Peter; Neuenschwander, Beat; Schwaller, Patrick; Köhli, Benjamin; Lüscher, Beat; Senn, Florian; Kounga, Alain; Appert, Christoph

    2015-02-01

    Glass-ceramic materials are increasingly becoming the material of choice in the field of dental prosthetics, as they can feature both high strength and very good aesthetics. It is believed that their color, microstructure and mechanical properties can be tuned such as to achieve an optimal lifelike performance. In order to reach that ultimate perfection a controlled arrangement of amorphous and crystalline phases in the material is required. A phase transformation from amorphous to crystalline is achieved by a heat treatment at defined temperature levels. The traditional approach is to perform the heat treatment in a furnace. This, however, only allows a homogeneous degree of crystallization over the whole volume of the parent glass material. Here a novel approach using a local heat treatment by laser irradiation is presented. To investigate the potential of this approach the crystallization process of SiO2-Li2O-Al2O3-based glass has been studied with laser systems (pulsed and continuous wave) operating at different wavelengths. Our results show the feasibility of gradual and partial crystallization of the base material using continuous laser irradiation. A dental prosthesis machined from an amorphous glassy state can be effectively treated with laser irradiation and crystallized within a confined region of a few millimeters starting from the body surface. Very good aesthetics have been achieved. Preliminary investigation with pulsed nanosecond lasers of a few hundreds nanoseconds pulse width has enabled more refinement of crystallization and possibility to place start of phase change within the material bulk.

  5. Physicochemical properties and plastic crystal structures of phosphonium fluorohydrogenate salts.

    PubMed

    Enomoto, Takeshi; Kanematsu, Shunsuke; Tsunashima, Katsuhiko; Matsumoto, Kazuhiko; Hagiwara, Rika

    2011-07-21

    Fluorohydrogenate salts of quaternary phosphonium cations with alkyl and methoxy groups (tetraethylphosphonium (P(2222)(+)), triethyl-n-pentylphosphonium (P(2225)(+)), triethyl-n-octylphosphonium (P(2228)(+)), and triethylmethoxymethylphosphonium (P(222(101))(+))) have been synthesized by the metatheses of anhydrous hydrogen fluoride and the corresponding phosphonium bromide or chloride precursors. The three salts with asymmetric cations, P(222m)(FH)(2.1)F (m = 5, 8, and 101), are room temperature ionic liquids (ILs) and are characterized by differential scanning calorimetry, density, viscosity, and conductivity measurements. Linear sweep voltammetry using a glassy carbon working electrode shows these phosphonium fluorohydrogenate ILs have wide electrochemical windows (>4.9 V) with the lowest viscosity and highest conductivity in the known phosphonium-based ILs. Thermogravimetry shows their thermal stabilities are also improved compared to previously reported alkylammonium cation-based fluorohydrogenate salts. Differential scanning calorimetry and X-ray diffraction revealed that tetraethylphosphonium fluorohydrogenate salt, P(2222)(FH)(2)F, exhibits two plastic crystal phases. The high temperature phase has a hexagonal lattice, which is the first example of a plastic crystal phase with an inverse nickel arsenide-type structure, and the low-temperature phase has an orthorhombic lattice. The high-temperature plastic crystal phase exhibits a conductivity of 5 mS cm(-1) at 50 °C, which is the highest value for the neat plastic crystals. PMID:21666902

  6. Crystal structure of the PB1 domain of NBR1.

    PubMed

    Müller, Simone; Kursula, Inari; Zou, Peijian; Wilmanns, Matthias

    2006-01-01

    The scaffold protein NBR1 is involved in signal transmission downstream of the serine/protein kinase from the giant muscle protein titin. Its N-terminal Phox and Bem1p (PB1) domain plays a critical role in mediating protein-protein interactions with both titin kinase and with another scaffold protein, p62. We have determined the crystal structure of the PB1 domain of NBR1 at 1.55A resolution. It reveals a type-A PB1 domain with two negatively charged residue clusters. We provide a structural perspective on the involvement of NBR1 in the titin kinase signalling pathway. PMID:16376336

  7. Surface-induced structures in nematic liquid crystal colloids.

    PubMed

    Chernyshuk, S B; Tovkach, O M; Lev, B I

    2014-08-01

    We predict theoretically the existence of a class of colloidal structures in nematic liquid crystal (NLC) cells, which are induced by surface patterns on the plates of the cell (like cells with UV-irradiated polyamide surfaces using micron sized masks in front of the cell). These bulk structures arise from nonuniform boundary conditions for the director distortions at the confining surfaces. In particular, we demonstrate that quadrupole spherical particles (like spheres with boojums or Saturn-ring director configurations) form a square lattice inside a planar NLC cell, which has checkerboard patterns on both its plates. PMID:25215675

  8. Crystal structure of catena-O , O ?-diethylphosphonoacetatotriphenyltin

    Microsoft Academic Search

    Seik Weng; V. G. Kumar Das

    1994-01-01

    Triphenyltin diethylphosphonoacetate, which crystallizes in the monoclinc space groupP21\\/c (a=15.154(4),b=9.159(3),c=17.685(4) Å, ß=91.410(8)°), adopts a polymeric structure in which planar triphenyltin cations (?C—Sn—C=357.3(6)°) are axially linked by the diethylphosphonoacetato anions (Sn-Oesteryl=2.129(3), Sn?Ophosphoryl=2.420(3) Å; O-Sn?O=171.9(1)° into chains that propagate by translations along theb-axis. The structure has been erfined toR=0.037 for 3384I=3s(I) reflections.

  9. Electronic correlations and crystal structure distortions in BaBiO3.

    PubMed

    Korotin, Dm; Kukolev, V; Kozhevnikov, A V; Novoselov, D; Anisimov, V I

    2012-10-17

    BaBiO3 is a material where Bi4+ ions with half-filled 6s-states form an alternating set of Bi3+ and Bi5+ ions resulting in a charge ordered insulator. The charge ordering is accompanied by breathing distortion of the BiO6 octahedra (extension and contraction of the Bi-O bond lengths). Standard density functional theory (DFT) calculations fail to obtain the crystal structure instability caused by the pure breathing distortions. Combining effects of the breathing distortions and tilting of the BiO6 octahedra allows DFT to reproduce qualitatively an experimentally observed insulator with monoclinic crystal structure but strongly underestimates the breathing distortion parameter and energy gap values. In the present work we reexamine the BaBiO3 problem within the GGA + U method using a Wannier function basis set for the Bi 6s-band. Due to the high oxidation state of bismuth in this material, the Bi 6s-symmetry Wannier function is predominantly extended spatially on surrounding oxygen ions and hence differs strongly from a pure atomic 6s-orbital. That is in sharp contrast to transition metal oxides (with exclusion of high oxidation state compounds) where the major part of the d-band Wannier function is concentrated on the metal ion and a pure atomic d-orbital can serve as a good approximation. The GGA + U calculation results agree well with experimental data, in particular with experimental crystal structure parameters and energy gap values. Moreover, the GGA + U method allows one to reproduce the crystal structure instability due to the pure breathing distortions without octahedra tilting. PMID:23014377

  10. Electronic correlations and crystal structure distortions in BaBiO3

    NASA Astrophysics Data System (ADS)

    Korotin, Dm; Kukolev, V.; Kozhevnikov, A. V.; Novoselov, D.; Anisimov, V. I.

    2012-10-01

    BaBiO3 is a material where Bi4+ ions with half-filled 6s-states form an alternating set of Bi3+ and Bi5+ ions resulting in a charge ordered insulator. The charge ordering is accompanied by breathing distortion of the BiO6 octahedra (extension and contraction of the Bi-O bond lengths). Standard density functional theory (DFT) calculations fail to obtain the crystal structure instability caused by the pure breathing distortions. Combining effects of the breathing distortions and tilting of the BiO6 octahedra allows DFT to reproduce qualitatively an experimentally observed insulator with monoclinic crystal structure but strongly underestimates the breathing distortion parameter and energy gap values. In the present work we reexamine the BaBiO3 problem within the GGA + U method using a Wannier function basis set for the Bi 6s-band. Due to the high oxidation state of bismuth in this material, the Bi 6s-symmetry Wannier function is predominantly extended spatially on surrounding oxygen ions and hence differs strongly from a pure atomic 6s-orbital. That is in sharp contrast to transition metal oxides (with exclusion of high oxidation state compounds) where the major part of the d-band Wannier function is concentrated on the metal ion and a pure atomic d-orbital can serve as a good approximation. The GGA + U calculation results agree well with experimental data, in particular with experimental crystal structure parameters and energy gap values. Moreover, the GGA + U method allows one to reproduce the crystal structure instability due to the pure breathing distortions without octahedra tilting.

  11. Defects structures in silicon carbide bulk crystals, epilayers and devices

    NASA Astrophysics Data System (ADS)

    Chen, Yi

    2008-10-01

    Silicon carbide possesses oustanding properties such as a wide band-gap, high thermal conductivity, good chemical stability and high saturated electron drift velocity that constitute such a significant improvement over conventional semiconductor materials that many potential applications are envisaged. However, while some applications have already been realized, issues relating to crystalline defects remain a barrier to the successful realization of several others. The central focus of this thesis is to study defect structures in SiC bulk crystals, epilayers and devices using synchrotron x-ray topography as well as other characterization techniques. The goals of the studies are to understand the behavior and nucleation mechanisms of various defects and their mutual interactions in SiC bulk crystals, epilayers and devices so as to design strategies to mitigate their negative effects by either reducing their densities or completely eliminating them. The following in-depth studies have been carried out: I. Chemical vapor deposition growth and characterization of silicon carbide homo-epitaxial layers. Homo-epitaxial silicon carbide layers were grown by low pressure chemical vapor deposition using halide precursors. Growth processes were carried out using different growth parameters, e.g., temperatures and gas flow rates. Thermodynamic process was studied using a simple equilibrium model. The surface morphology and defect structures in the grown epilayers were investigated using scanning electron microscopy, optical microscopy, high-resolution x-ray diffraction and x-ray topography. II. Investigation of the interactions between basal plane dislocations and threading dislocations and the formation mechanisms of low angle grain boundaries. The interactions between basal plane dislocations and threading dislocations as well as the formation mechanisms of low angle grain boundaries were studied using synchrotron white beam x-ray topography. The threading screw dislocations act as effective pinning points for the basal plane dislocations, while the threading edge dislocations do not. Threading edge dislocation walls act as obstacles for the glide of basal plane dislocations and aggregation of basal plane dislocations is observed. Interactions between the distributions of basal plane dislocations can induce the formation of low angle grain boundaries. Two cases were observed: (1) where edge type basal plane dislocations of opposite sign are observed to aggregate together to form basal plane tilt boundaries and (2) where similar aggregation occurs against pre-existing prismatic tilt boundaries thereby contributing some basal plane tilt to the boundaries. III. Investigation of the interaction between advancing Shockley partial dislocations and threading dislocations in silicon carbide bipolar devices. The interaction between the advancing Shockley partial dislocations and threading dislocations in silicon carbide bipolar devices was studied and a novel interaction mechanism was proposed. The advancing Shockley partial dislocations are able to cut through threading edge dislocations without generating any trailing dislocation segments. However, when the advancing Shockley partial dislocation encounters a threading screw dislocation, a prismatic stacking fault is nucleated via the cross-slip and annihilation of partial dislocation dipole. This configuration is sessile and precludes the further formation of double stacking faults which would be even more detrimental to device performance than the single stacking faults. IV. Determination of the dislocation sense of micropipes. The dislocation sense of micropipes has been studied. The ray-tracing method has been carried out to simulate the (11-28) grazing-incidence synchrotron white beam x-ray topographic images of micropipes. The white elliptical features are canted to one or the other side of the reflection vector, depending on the handedness of the micropipes, which provides a simple, non-destructive and reliable way to reveal their senses. V. Determination of the dislocation sense of

  12. Copper decoration and etching of crystal defects in SOI materials

    Microsoft Academic Search

    Hanan Idrisi; Bernd O. Kolbesen

    2009-01-01

    Crystal defects in Silicon-On-Insulator (SOI)-wafers can be delineated with etching solutions. To visualize even small defects (of some nanometer in size) a combination of copper decoration of the defects and subsequent defect etching may be applied. A shortcoming of copper decoration is the possible formation of artefacts on the SOI-film which appears like defects and gives rise to much higher

  13. Modeling foam damping materials in automotive structures

    SciTech Connect

    Wagner, D.A.; Gur, Y.; Ward, S.M.; Samus, M.A. [Ford Motor Co., Dearborn, MI (United States). Ford Research Lab.

    1997-07-01

    Foam damping materials judiciously placed in automotive structures efficiently reduce the vibration amplitudes of large, relatively flat exterior body panels such as the hood, roof, deck lid (trunk) and door skin. These polymer foams (typically epoxy or vinyl) have mechanical properties that depend on the foam homogeneity, degree of expansion, temperature and frequency of excitation. Standard methods for determining true bulk mechanical properties, such as Young`s modulus, shear modulus and damping terms, are discussed along with methods for determining engineering estimates of the properties as used in automotive applications. Characterizing these foam damping materials in a component or full body finite element structural model as discrete springs and dashpots provides an accurate and economical means to include these features. Example analyses of the free vibrations and forced response of a hood are presented accompanied by test data that demonstrate the accuracy of the structural model. A parametric study investigates the effect of foam material stiffness and damping properties on hood vibration amplitudes under dynamic air loading. A methodology is discussed to reduce the hood vibration level under crosswind conditions to an acceptable level with the use of foam materials.

  14. Ifluence of crystallization and entrainment of cooler material on the emplacement of basaltic aa lava flows

    Microsoft Academic Search

    Joy Crisp; Stephen Baloga

    1994-01-01

    A theoretical model is used to describe and investigate the effects of simultaneous crystallization, radiation loss, and entrainment of cooler material on the temperature of a well-mixed core of an active aa lava flow. Entrainment of crust, levee debris, and base material into the interior of active flows has been observed, but the degree of assimilation and the thermal consequences

  15. An Assessment of New Materials Synthesis and Crystal Growth in United States

    SciTech Connect

    Shapero, Don C.; Lancaster, James C.

    2009-08-15

    The committee of 16 members was drawn from the broad community of condensed-matter physicists and materials researchers, and included experts in bulk materials synthesis and crystal growth (oxide, intermetallic, semiconductor, and organic synthesis) and both experimentalists and theorists. It prepared a report to address the following tasks: (1) Define the research area of new materials synthesis and crystal growth, framing the activities in the broader context of the condensed-matter and materials sciences; (2) Assess the health of the collective U.S. research activities in new materials synthesis and crystal growth; (3) Articulate the relationship between synthesis of bulk and thin-film materials and measurementbased research activities; identify appropriate trends; (4) Identify future opportunities for new materials synthesis and crystal growth research and discuss the potential impact on other sciences and society in general; and (5) Recommend strategies to address these opportunities, including discussion of the following issues: (a) Establishing new organizations to improve accessibility to and distribution of samples, (b) Technology transfer from basic research to commercial processes, and (c) Essential elements of national materials synthesis capabilities and considerations for nationally organized efforts.

  16. The crystal structure of human GDP-L-fucose synthase.

    PubMed

    Zhou, Huan; Sun, Lihua; Li, Jian; Xu, Chunyan; Yu, Feng; Liu, Yahui; Ji, Chaoneng; He, Jianhua

    2013-09-01

    Human GDP-l-fucose synthase, also known as FX protein, synthesizes GDP-l-fucose from its substrate GDP-4-keto-6-deoxy-d-mannose. The reaction involves epimerization at both C-3 and C-5 followed by an NADPH-dependent reduction of the carbonyl at C-4. In this paper, the first crystal structure of human FX protein was determined at 2.37 Å resolution. The asymmetric unit of the crystal structure contains four molecules which form two homodimers. Each molecule consists of two domains, a Rossmann-fold NADPH-binding motif and a carboxyl terminal domain. Compared with the Escherichia coli GDP-l-fucose synthase, the overall structures of these two enzymes have four major differences. There are four loops in the structure of human FX protein corresponding to two ?-helices and two ?-sheets in that of the E. coli enzyme. Besides, there are seven different amino acid residues binding with NAPDH comparing human FX protein with that from E. coli. The structure of human FX reveals the key catalytic residues and could be useful for the design of drugs for the treatment of inflammation, auto-immune diseases, and possibly certain types of cancer. PMID:23774504

  17. Crystal structure of the gramicidin/potassium thiocyanate complex.

    PubMed

    Doyle, D A; Wallace, B A

    1997-03-14

    The hydrophobic channel-forming polypeptide gramicidin adopts a left-handed antiparallel double helix conformation with 6.4 residues per turn when in complex with monovalent cation salts in a methanol environment. The crystal structure of the gramicidin/potassium thiocyanate complex (a = 32.06 A, b = 51.80 A, and c = 31.04 A; space group P2(1)2(1)2(1)) has been solved to 2.5 A with an R-factor of 0.193. In the structure, binding sites for the cations are formed by the polypeptide backbone carbonyl groups tilting away from the helix axis toward the ions located in the central lumen. The polypeptide backbone conformations and the side-chain orientations in this potassium complex are significantly different from those in the previously solved gramicidin/caesium chloride crystal complex, due to the requirements for interactions with the smaller sized potassium cation. The locations and numbers of potassium binding sites also differ considerably from the locations and numbers of caesium binding sites in the other structure. Combining information from all the cation binding sites in the two gramicidin/ion complexes produces different views of the three-dimensional structures of a cation as it is transported along a transmembrane pore, and provides an experimental structural basis for modeling the dynamics of peptide-ion binding and ion transport. PMID:9086274

  18. Novel Ferroelectric Liquid Crystal Mode for Active Matrix Liquid Crystal Display Using Cholesteric Chiral Smectic C Phase Transition Material

    Microsoft Academic Search

    Yasufumi Asao; Takeshi Togano; Masahiro Terada; Takashi Moriyama; Shinichi Nakamura; Jun Iba

    1999-01-01

    We propose a novel ferroelectric liquid crystal (FLC) mode which is capable of gray-scale display with an active device such as a thin-film transistor (TFT). This technology is based on the monostable FLC mode, which is obtained from a material with cholesteric chiral smectic C (Ch SmC*) phase transition sequences and by applying a low DC voltage only near the

  19. Balance of optical, structural, and electrical properties of textured liquid phase crystallized Si solar cells

    NASA Astrophysics Data System (ADS)

    Preidel, V.; Amkreutz, D.; Haschke, J.; Wollgarten, M.; Rech, B.; Becker, C.

    2015-06-01

    Liquid phase crystallized Si thin-film solar cells on nanoimprint textured glass substrates exhibiting two characteristic, but distinct different surface structures are presented. The impact of the substrate texture on light absorption, the structural Si material properties, and the resulting solar cell performance is analyzed. A pronounced periodic substrate texture with a vertical feature size of about 1 ?m enables excellent light scattering and light trapping. However, it also gives rise to an enhanced Si crystal defect formation deteriorating the solar cell performance. In contrast, a random pattern with a low surface roughness of 45 nm allows for the growth of Si thin films being comparable to Si layers on planar reference substrates. Amorphous Si/crystalline Si heterojunction solar cells fabricated on the low-roughness texture exhibit a maximum open circuit voltage of 616 mV and internal quantum efficiency peak values exceeding 90%, resulting in an efficiency potential of 13.2%. This demonstrates that high quality crystalline Si thin films can be realized on nanoimprint patterned glass substrates by liquid phase crystallization inspiring the implementation of tailor-made nanophotonic light harvesting concepts into future liquid phase crystallized Si thin film solar cells on glass.

  20. Structural materials: understanding atomic scale microstructures

    SciTech Connect

    Marquis, E A [University of Oxford; Miller, Michael K [ORNL; Blavette, D [Universite de Rouen, France; Ringer, S. P. [University of Sydney, Australia; Sudbrack, C [Northwestern University, Evanston; Smith, G.D.W. [University of Oxford

    2009-01-01

    With the ability to locate and identify atoms in three dimensions, atom-probe tomography (APT) has revolutionized our understanding of structure-property relationships in materials used for structural applications. The atomic-scale details of clusters, second phases, and microstructural defects that control alloy properties have been investigated, providing an unprecedented level of detail on the origins of aging behavior, strength, creep, fracture toughness, corrosion, and irradiation resistance. Moreover, atomic-scale microscopy combined with atomistic simulation and theoretical modeling of material behavior can guide new alloy design. In this article, selected examples highlight how APT has led to a deeper understanding of materials structures and therefore properties, starting with the phase transformations controlling the aging and strengthening behavior of complex Al-, Fe-, and Ni-based alloys systems. The chemistry of interfaces and structural defects that play a crucial role in high-temperature strengthening, fracture, and corrosion resistance are also discussed, with particular reference to Zr- and Al-alloys and FeAl intermetallics.

  1. Magnonic band structure investigation of one-dimensional bi-component magnonic crystal waveguides

    PubMed Central

    2012-01-01

    The magnonic band structures for exchange spin waves propagating in one-dimensional magnonic crystal waveguides of different material combinations are investigated using micromagnetic simulations. The waveguides are periodic arrays of alternating nanostripes of different ferromagnetic materials. Our results show that the widths and center frequencies of the bandgaps are controllable by the component materials, the stripe widths, and the orientation of the applied magnetic field. One salient feature of the bandgap frequency plot against stripe width is that there are n-1 zero-width gaps for the nth bandgap for both transversely and longitudinally magnetized waveguides. Additionally, the largest bandgap widths are primarily dependent on the exchange constant contrast between the component materials of the nanostructured waveguides. PMID:22943207

  2. Characterization & Testing of Nanotechnology Structures and Materials

    NSDL National Science Digital Library

    This page from the Nanotechnology Applications and Career Knowledge (NACK) Center presents a course on characterization and testing of nanotechnology structures and materials. Electrical, optical, physical and chemical characterization approaches are covered. The course will allow students hands-on experience with the Atomic Force Microscope (AFM), Scanning Electron Microscope (SEM), flourescence microscopes and fourier transform infared spectroscopy. Materials include an overview of topics and course outline and a PowerPoint presentation on characterization. This and all other valuable resources from the NACK Center require a fast, easy, free log-in.

  3. Structural adhesives for missile external protection material

    NASA Astrophysics Data System (ADS)

    Banta, F. L.; Garzolini, J. A.

    1981-07-01

    Two basic rubber materials are examined as possible external substrate protection materials (EPM) for missiles. The analysis provided a data base for selection of the optimum adhesives which are compatible with the substrate, loads applied and predicted bondline temperatures. Under the test conditions, EA934/NA was found to be the optimum adhesive to bond VAMAC 2273 and/or NBR/EPDM 9969A to aluminum substrate. The optimum adhesive for composite structures was EA956. Both of these adhesives are two-part epoxy systems with a pot life of approximately two hours. Further research is suggested on field repair criteria, nuclear hardness and survivability effects on bondline, and ageing effects.

  4. Polymer-Controlled Crystallization of Molybdenum Oxides from Peroxomolybdates: Structural Diversity and Application to Catalytic Epoxidation

    SciTech Connect

    Munoz-Espf, R.; Burger, C; Krishnan, C; Chu, B

    2008-01-01

    The influence of polyoxyethylene-containing polymers on the crystal structure and habit of molybdenum-oxide-based products crystallized from peroxomolybdate solutions was investigated. Polyoxyethylene homopolymers of various molar masses were compared with a polyoxyethylene alkyl ether and a triblock copolymer of polyoxyethylene and polypropylene. Conventional hydrothermal synthesis at temperatures between 70 and 180 C was compared with an ultrasonic pathway at 70 C. The structure of the products was investigated by small- and wide-angle X-ray scattering. Different crystal phases were obtained depending on the polymer concentration and the preparation methods. At 70 C, a compound with tentative formula MoO3-x(O2)x nH2O (n ? 1), showing X-ray diffraction patterns matching those of triclinic monohydrate molybdenum trioxide, was the product found in the absence of any polymer. However, small concentrations of any polyoxyethylene-containing polymer led to a monoclinic hemihydrate phase under the same conditions and temperature. At temperatures above 90 C, the patterns of the resulting products could be indexed according to orthorhombic anhydrous MoO3, although the blue color of certain samples indicated an oxygen deficiency. At high polymer concentrations and temperatures under 90 C, the material crystallized in an unusual primitive cubic structure, independent of the exact type of polyoxyethylene polymer used, with a very large cubic lattice constant of 5 nm. However, the molar mass and the structure of the polymer do influence the lattice constants of the final crystal leading to a slight decrease with increasing molar mass. At high polymer concentrations and 180 C, the product was identified as MoO2. The polymer acts not only as a structure-directing agent but also as a mild reducing agent, as judged from the nontrivial redox behavior of the molybdenum ions when the crystallization occurs in the presence of polymer. The excellent catalytic properties of representative types of the synthesized materials were demonstrated for the epoxidation of cyclohexene and cyclooctene by tert-butyl hydroperoxide.

  5. Structural materials challenges for advanced reactor systems

    NASA Astrophysics Data System (ADS)

    Yvon, P.; Carré, F.

    2009-03-01

    Key technologies for advanced nuclear systems encompass high temperature structural materials, fast neutron resistant core materials, and specific reactor and power conversion technologies (intermediate heat exchanger, turbo-machinery, high temperature electrolytic or thermo-chemical water splitting processes, etc.). The main requirements for the materials to be used in these reactor systems are dimensional stability under irradiation, whether under stress (irradiation creep or relaxation) or without stress (swelling, growth), an acceptable evolution under ageing of the mechanical properties (tensile strength, ductility, creep resistance, fracture toughness, resilience) and a good behavior in corrosive environments (reactor coolant or process fluid). Other criteria for the materials are their cost to fabricate and to assemble, and their composition could be optimized in order for instance to present low-activation (or rapid desactivation) features which facilitate maintenance and disposal. These requirements have to be met under normal operating conditions, as well as in incidental and accidental conditions. These challenging requirements imply that in most cases, the use of conventional nuclear materials is excluded, even after optimization and a new range of materials has to be developed and qualified for nuclear use. This paper gives a brief overview of various materials that are essential to establish advanced systems feasibility and performance for in pile and out of pile applications, such as ferritic/martensitic steels (9-12% Cr), nickel based alloys (Haynes 230, Inconel 617, etc.), oxide dispersion strengthened ferritic/martensitic steels, and ceramics (SiC, TiC, etc.). This article gives also an insight into the various natures of R&D needed on advanced materials, including fundamental research to investigate basic physical and chemical phenomena occurring in normal and accidental operating conditions, lab-scale tests to characterize candidate materials mechanical properties and corrosion resistance, as well as component mock-up tests on technology loops to validate potential applications while accounting for mechanical design rules and manufacturing processes. The selection, assessment and validation of materials necessitate a large number of experiments, involving rare and expensive facilities such as research reactors, hot laboratories or corrosion loops. The modelling and the codification of the behaviour of materials will always involve the use of such technological experiments, but it is of utmost importance to develop also a predictive material science. Finally, the paper stresses the benefit of prospects of multilateral collaboration to join skills and share efforts of R&D to achieve in the nuclear field breakthroughs on materials that have already been achieved over the past decades in other industry sectors (aeronautics, metallurgy, chemistry, etc.).

  6. Monomer structure of a hyperthermophilic ?-glucosidase mutant forming a dodecameric structure in the crystal form

    PubMed Central

    Nakabayashi, Makoto; Kataoka, Misumi; Watanabe, Masahiro; Ishikawa, Kazuhiko

    2014-01-01

    One of the ?-glucosidases from Pyrococcus furiosus (BGLPf) is found to be a hyperthermophilic tetrameric enzyme that can degrade cellooligosaccharides. Recently, the crystal structures of the tetrameric and dimeric forms were solved. Here, a new monomeric form of BGLPf was constructed by removing the C-terminal region of the enzyme and its crystal structure was solved at a resolution of 2.8?Å in space group P1. It was discovered that the mutant enzyme forms a unique dodecameric structure consisting of two hexameric rings in the asymmetric unit of the crystal. Under biological conditions, the mutant enzyme forms a monomer. This result helps explain how BGLPf has attained its oligomeric structure and thermostability. PMID:25005077

  7. Materials with supramolecular chirality : liqid crystals and polymers for catalysis

    E-print Network

    Martin, Karen Villazor

    2005-01-01

    Mesomorphic organizations provide a powerful and efficient method for the preorganization of molecules to create synthetic materials with controlled supramolecular architectures. Incorporation of polymerizable groups within ...

  8. Crystal structure of the Fe-member of usovite.

    PubMed

    Weil, Matthias

    2015-06-01

    Crystals of the title compound, with the idealized composition Ba2CaFeAl2F14, dibarium calcium iron(II) dialuminium tetra-deca-fluoride, were obtained serendipitously by reacting a mixture of the binary fluorides BaF2, CaF2 and AlF3 in a leaky steel reactor. The compound crystallizes in the usovite structure type (Ba2CaMgAl2F14), with Fe(2+) cations replacing the Mg(2+) cations. The principal building units are distorted [CaF8] square-anti-prisms (point group symmetry 2), [FeF6] octa-hedra (point group symmetry -1) and [AlF6] octa-hedra that are condensed into undulating (2) ?[CaFeAl2F14](4-) layers parallel (100). The Ba(2+) cations separate the layers and exhibit a coordination number of 12. Two crystal structure models with a different treatment of the disordered Fe site [mixed Fe/Ca occupation, model (I), versus underoccupation of Fe, model (II)], are discussed, leading to different refined formulae Ba2Ca1.310?(15)Fe0.690?(15)Al2F14 [model (I)] and Ba2CaFe0.90?(1)Al2F14 [model (II)]. PMID:26090139

  9. Crystal structure of the Fe-member of usovite

    PubMed Central

    Weil, Matthias

    2015-01-01

    Crystals of the title compound, with the idealized composition Ba2CaFeAl2F14, dibarium calcium iron(II) dialuminium tetra­deca­fluoride, were obtained serendipitously by reacting a mixture of the binary fluorides BaF2, CaF2 and AlF3 in a leaky steel reactor. The compound crystallizes in the usovite structure type (Ba2CaMgAl2F14), with Fe2+ cations replacing the Mg2+ cations. The principal building units are distorted [CaF8] square-anti­prisms (point group symmetry 2), [FeF6] octa­hedra (point group symmetry -1) and [AlF6] octa­hedra that are condensed into undulating 2 ?[CaFeAl2F14]4? layers parallel (100). The Ba2+ cations separate the layers and exhibit a coordination number of 12. Two crystal structure models with a different treatment of the disordered Fe site [mixed Fe/Ca occupation, model (I), versus underoccupation of Fe, model (II)], are discussed, leading to different refined formulae Ba2Ca1.310?(15)Fe0.690?(15)Al2F14 [model (I)] and Ba2CaFe0.90?(1)Al2F14 [model (II)].

  10. Multiple solvent crystal structures: probing binding sites, plasticity and hydration.

    PubMed

    Mattos, Carla; Bellamacina, Cornelia R; Peisach, Ezra; Pereira, Antonio; Vitkup, Dennis; Petsko, Gregory A; Ringe, Dagmar

    2006-04-14

    Multiple solvent crystal structures (MSCS) of porcine pancreatic elastase were used to map the binding surface the enzyme. Crystal structures of elastase in neat acetonitrile, 95% acetone, 55% dimethylformamide, 80% 5-hexene-1,2-diol, 80% isopropanol, 80% ethanol and 40% trifluoroethanol showed that the organic solvent molecules clustered in the active site, were found mostly unclustered in crystal contacts and in general did not bind elsewhere on the surface of elastase. Mixtures of 40% benzene or 40% cyclohexane in 50% isopropanol and 10% water showed no bound benzene or cyclohexane molecules, but did reveal bound isopropanol. The clusters of organic solvent probe molecules coincide with pockets occupied by known inhibitors. MSCS also reveal the areas of plasticity within the elastase binding site and allow for the visualization of a nearly complete first hydration shell. The pattern of organic solvent clusters determined by MSCS for elastase is consistent with patterns for hot spots in protein-ligand interactions determined from database analysis in general. The MSCS method allows probing of hot spots, plasticity and hydration simultaneously, providing a powerful complementary strategy to guide computational methods currently in development for binding site determination, ligand docking and design. PMID:16488429

  11. Transmission properties of a Fibonacci quasi-crystals containing single-negative materials and their usage as multi-channel filters

    NASA Astrophysics Data System (ADS)

    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.

  12. Crystal Structure of a Fructokinase Homolog from Halothermothrix orenii

    SciTech Connect

    Khiang, C.; Seetharaman, J; Kasprzak, J; Cherlyn, N; Patel, B; Love, C; Bujnicki, J; Sivaraman, J

    2010-01-01

    Fructokinase (FRK; EC 2.7.1.4) catalyzes the phosphorylation of D-fructose to D-fructose 6-phosphate (F6P). This irreversible and near rate-limiting step is a central and regulatory process in plants and bacteria, which channels fructose into a metabolically active state for glycolysis. Towards understanding the mechanism of FRK, here we report the crystal structure of a FRK homolog from a thermohalophilic bacterium Halothermothrix orenii (Hore{_}18220 in sequence databases). The structure of the Hore{_}18220 protein reveals a catalytic domain with a Rossmann-like fold and a b-sheet 'lid' for dimerization. Based on comparison of Hore{_}18220 to structures of related proteins, we propose its mechanism of action, in which the lid serves to regulate access to the substrate binding sites. Close relationship of Hore{_}18220 and plant FRK enzymes allows us to propose a model for the structure and function of FRKs.

  13. Crystal structure of homoserine O-acetyltransferase from Leptospira interrogans

    SciTech Connect

    Wang Mingzhu [National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, 15 Datun Road, Chaoyang District, Beijing 100101 (China); School of Life Sciences, IBP-USTC Joint Laboratory for Protein Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China); Graduate University of Chinese Academy of Sciences, 19 Yuquan Road, Shijingshan District, Beijing 100049 (China); Liu Lin; Wang Yanli; Wei Zhiyi; Zhang Ping; Li Yikun; Jiang Xiaohua [National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, 15 Datun Road, Chaoyang District, Beijing 100101 (China); School of Life Sciences, IBP-USTC Joint Laboratory for Protein Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China); Xu Hang [National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, 15 Datun Road, Chaoyang District, Beijing 100101 (China)], E-mail: hxu@moon.ibp.ac.cn; Gong Weimin [National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, 15 Datun Road, Chaoyang District, Beijing 100101 (China); School of Life Sciences, IBP-USTC Joint Laboratory for Protein Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China)], E-mail: wgong@ibp.ac.cn

    2007-11-30

    Homoserine O-acetyltransferase (HTA, EC 2.3.1.31) initiates methionine biosynthesis pathway by catalyzing the transfer of acetyl group from acetyl-CoA to homoserine. This study reports the crystal structure of HTA from Leptospira interrogans determined at 2.2 A resolution using selenomethionyl single-wavelength anomalous diffraction method. HTA is modular and consists of two structurally distinct domains-a core {alpha}/{beta} domain containing the catalytic site and a helical bundle called the lid domain. Overall, the structure fold belongs to {alpha}/{beta} hydrolase superfamily with the characteristic 'catalytic triad' residues in the active site. Detailed structure analysis showed that the catalytic histidine and serine are both present in two conformations, which may be involved in the catalytic mechanism for acetyl transfer.

  14. Dipole Parallel Alignment in the Crystal Structure of a Polar Biphenyl: 4-Acetyl-4-Methoxybiphenyl (AMB)

    E-print Network

    Glaser, Rainer

    Dipole Parallel Alignment in the Crystal Structure of a Polar Biphenyl: 4-Acetyl-4-Methoxybiphenyl, and the crystals are noncentrosymmetric, space group Pna21. The crystal structure of AMB features parallel. The lattice architecture of AMB is compared to the motives realized in the only two other parallel

  15. Discovery of ordered and quasi-ordered photonic crystal structures in the scales of the

    E-print Network

    Discovery of ordered and quasi-ordered photonic crystal structures in the scales of the beetle in the yellow elytral bands comprise highly ordered 3D photonic crystal structures, whereas the scales crystals. References and links 1. J. D. Joannopoulos, S. G. Johnson, J. N. Winn, and R. D. Meade, Photonic

  16. PROTEIN STRUCTURE REPORT Crystal structure of the protease-resistant core

    E-print Network

    PROTEIN STRUCTURE REPORT Crystal structure of the protease-resistant core domain of Yersinia pestis; ACCEPTED March 28, 2005) Abstract Yersinia pestis, the causative agent of the plague, employs a type III that YopR may play a role in the regulation of type III secretion. Keywords: Yersinia pestis; plague; type

  17. Lyotropic chromonic liquid crystals as materials for optical and biosensing applications

    NASA Astrophysics Data System (ADS)

    Tortora, L.; Park, H.-S.; Antion, K.; Finotello, D.; Lavrentovich, O. D.

    2007-02-01

    Lyotropic chromonic liquid crystals (LCLCs) are formed by molecules with rigid polyaromatic cores and ionic groups at the periphery that form aggregates while in water. Most of the LCLCs are not toxic to the biological cells and can be used as an amplifying medium in real-time biosensors. The detector is based on the principle that the immune aggregates growing in the LCLC bulk trigger the director distortions. Self-assembly of LCLC molecules into oriented structures allows one to use them in various structured films. For example, layer-by-layer electrostatic deposition produces monomolecular layers and stacks of layers of LCLC with long-range in-plane orientational order which sets them apart from the standard Langmuir-Blodgett films. We demonstrate that divalent and multivalent salts as well as acidic and basic materials that alter pH of the LCLC water solutions, are drastically modifying the phase diagrams of LCLC, from shifting the phase transition temperatures by tens of degrees, to causing condensation of the LCLC aggregates into more compact structures, such as birefringent bundles or formation of a columnar hexagonal phase from the nematic phase.

  18. Optical and structural properties of single-crystal lithium niobate thin film

    NASA Astrophysics Data System (ADS)

    Han, Huangpu; Cai, Lutong; Hu, Hui

    2015-04-01

    High-refractive-index contrast, single-crystal lithium niobate thin films are emerging as a new platform for integrated optics. Such lithium niobate thin films are prepared using ion implantation and direct-wafer bonding to a SiO2 layer deposited on a LN substrate. However, the ion-implantation process can cause changes in the refractive index and result in lattice damage, and there are few studies on the optical and structural properties of lithium niobate thin film to compensate for this. In this paper, we reported that the refractive index of lithium niobate thin film can reach that of the bulk material by annealing in an oxygen atmosphere at 500 °C for 5 h. The experimental results of high-resolution X-ray diffraction (HRXRD) and Rutherford back-scattering spectrum (RBS) showed a good crystal lattice arrangement in the LN thin film. These experimental results confirmed that the refractive index and crystal-lattice structural properties of the lithium niobate thin film were similar to that of the bulk material. To demonstrate the application on integrated optics, a 1 ?m wide photonic wire was fabricated and the near-field intensity profile at 1.55 ?m wavelength was obtained and compared with the simulation result.

  19. Structural, mechanical, optical, dielectric and SHG studies of undoped and urea-doped ?-glycine crystals

    Microsoft Academic Search

    P. Selvarajan; J. Glorium Arulraj; S. Perumal

    2010-01-01

    Single crystals of undoped and urea-doped ?-glycine (gamma-glycine) were grown from aqueous solutions by slow evaporation technique. Morphological changes were noticed in ?-glycine crystals when urea was added as dopant. Single crystal X-ray diffraction (XRD) studies were carried out to find crystal structure and lattice parameters of the grown crystals. UV-Visible transmittance spectra were recorded for the samples to analyze

  20. Multifunctional Structural Materials for Monitoring and Vibration Plenary Talk: ASME 3-24 Multifunctional Composite Materials

    E-print Network

    Chung, Deborah D.L.

    Plenary Talk: ASME 3-24 Multifunctional Composite Materials Wednesday, 1-1:30 pmMultifunctional Structural Materials for Monitoring and Vibration Damping. November 14, 2012 Abstract Multifunctional structural materials in the form

  1. Pitfalls in the interpretation of structural changes in mutant proteins from crystal structures

    PubMed Central

    Pokkuluri, P. R.; Yang, X.; Londer, Y. Y.; Schiffer, M.

    2014-01-01

    PpcA is a small protein with 71 residues that contains three covalently bound hemes. The structures of single mutants at residue 58 have shown larger deviations in another part of the protein molecule than at the site of the mutation. Closer examination of the crystal packing has revealed the origin of this unexpected structural change. The site of mutation is within Van der Waals distance from another protein molecule related by a crystallographic twofold axis within the crystal. The structural changes occurred at or near the mutation site have led to a slight adjustment of the surface residues in contact. The observed deviations between the native and the mutant molecular structures are derived from the new crystal packing even though the two crystals are essentially isomorphous. Without careful consideration of the crystal lattice a non-expert looking at only the coordinates deposited in the Protein Data Bank could draw erroneous conclusion that mutation in one part of the molecule affected the structure of the protein in a distant part of the molecule. PMID:23099666

  2. Advanced transport structures and materials technology.

    NASA Technical Reports Server (NTRS)

    Goble, R. L.

    1972-01-01

    A program was undertaken regarding the economic benefits attainable through the application of advanced technologies to the next generation of long-range transport aircraft in the Mach number range from 0.85 to 1.0. In addition to airframe studies, two parallel engine systems studies contracts are also in progress. The manufacturability of composites promises structural concepts which can take forms very similar to those employed in conventional structures or forms very different from conventional approaches. It is pointed out that the findings of the studies discussed justify a considerably expanded effort not only in composite materials but also in other technologies.

  3. Synthesis of sub-micron structured materials

    NASA Astrophysics Data System (ADS)

    Chiu, Julia J.

    The emergence of the nanotechnology field has prompted intense research in the fabrication and development of submicron structured materials for separation, catalysis, and opti-electronic devices. The use of templates whose natural feature sizes range from several to a few hundred manometers in a self-assembly "bottom up" approach has proven to be advantageous in materials synthesis. Two systems utilizing such techniques are investigated in this thesis. Porous metal oxides used as catalyst supports demand high surface areas to provide a large number of active sites and low mass transfer resistance to increase the overall reaction rate and minimize catalyst deactivation. The challenge in fabricating such an ideal catalyst support is obtaining an optimal pore structure which balances between small pores that provide high surface areas and large pores that increase mass transfer. In Chapter 2, I describe the synthesis of bimodally porous aluminosilica monoliths whose structure satisfies both requirements. The material consists of interconnected micron-scale macropores with manometer-scale mesoporous walls, using dual templating with oil emulsion droplets and block copoloymer micelles as templates, respectively. The catalytic activities of the meso/macroporous monoliths are investigated and compared with conventional zeolites and mesoporous materials, to study the effects of framework crystallinity, pore size, and pore structure on the overall conversion rate. The meso/marcroporous monoliths exhibit superior deactivation behavior and improvement in alkylation rate compared to conventional mono-pore catalysts. Secondly, I describe a nanoparticle/block copolymer composite material in Chapter 3 and 4 and address some of the major challenges associated with the control of particle incorporation and location. Incorporation of nanoparticles in symmetric A-B diblock copolymer is done by functionalizing the particle surfaces with short A or B homopolymers; controlling particle location is done by varying the composition of homopolymers on the particle surface. Thus, particles coated with either A or B homopolymers are selectively incorporated into the respective blocks while particles coated with a mixture of homopolymers segregate to the interfaces between the blocks. Such success in controlling the location and structure of these sub-micron scale building blocks may offer new possibilities to engineer novel advanced materials.

  4. Hydroxyapatite crystallization from a highly concentrated phosphate solution using powdered converter slag as a seed material

    Microsoft Academic Search

    Eung-Ho Kim; Soo-Bin Yim; Ho-Chan Jung; Eok-Jae Lee

    2006-01-01

    A system for recovering phosphorus from membrane-filtrate from a sludge reduction process containing high phosphorus concentrations was developed. In this system, referred to as the completely mixed phosphorus crystallization reactor, powdered converter slag was used as a seed material. In a preliminary experiment, the optimal pH range for metastable crystallization of phosphorus from membrane-filtrate containing about 100mg\\/L PO4-P was found

  5. Electromagnetic properties of one-dimensional photonic crystals with single negative materials

    Microsoft Academic Search

    Li-Wei Zhang; Wen-Tao Qiao; Yu-Huan Zhao; Du Gui-Qiang

    2010-01-01

    The electromagnetic properties of one-dimensional photonic crystals with two kinds of single negative (SNG) materials are\\u000a investigated by the transfer matrix method. The results show that the photonic crystals have zero-effective phase (zero-?\\u000a eff) gap and angular gap, which are both non-Bragg gap. The zero-?\\u000a eff gap is invariant with the incident angle and lattice scaling for different polarizations. The

  6. A versatile low-cost Czochralski crystal growth system for nonlinear optical organic materials

    NASA Technical Reports Server (NTRS)

    Aggarwal, M. D.; Wang, W. S.; Shields, Angela W.; Penn, Benjamin G.; Frazier, Donald O.

    1992-01-01

    A versatile low-cost Czochralski system for pulling crystals from melt has been described. It is designed for low melting, transparent, and nonlinear optical materials. One of the most important novel feature of this crystal growth system is that the entire growth process including the solid-liquid interface can be viewed from any direction. Another is the use of an after-heater to reduce excess heat loss from the surface of the melt.

  7. Nonlinearity in structural and electronic materials

    SciTech Connect

    Bishop, A.R.; Beardmore, K.M.; Ben-Naim, E. [and others

    1997-11-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The project strengthens a nonlinear technology base relevant to a variety of problems arising in condensed matter and materials science, and applies this technology to those problems. In this way the controlled synthesis of, and experiments on, novel electronic and structural materials provide an important focus for nonlinear science, while nonlinear techniques help advance the understanding of the scientific principles underlying the control of microstructure and dynamics in complex materials. This research is primarily focused on four topics: (1) materials microstructure: growth and evolution, and porous media; (2) textures in elastic/martensitic materials; (3) electro- and photo-active polymers; and (4) ultrafast photophysics in complex electronic materials. Accomplishments included the following: organization of a ``Nonlinear Materials`` seminar series and international conferences including ``Fracture, Friction and Deformation,`` ``Nonequilibrium Phase Transitions,`` and ``Landscape Paradigms in Physics and Biology``; invited talks at international conference on ``Synthetic Metals,`` ``Quantum Phase Transitions,`` ``1996 CECAM Euroconference,`` and the 1995 Fall Meeting of the Materials Research Society; large-scale simulations and microscopic modeling of nonlinear coherent energy storage at crack tips and sliding interfaces; large-scale simulation and microscopic elasticity theory for precursor microstructure and dynamics at solid-solid diffusionless phase transformations; large-scale simulation of self-assembling organic thin films on inorganic substrates; analysis and simulation of smoothing of rough atomic surfaces; and modeling and analysis of flux pattern formation in equilibrium and nonequilibrium Josephson junction arrays and layered superconductors.

  8. Crystal Structure of Cruxrhodopsin-3 from Haloarcula vallismortis

    PubMed Central

    Chan, Siu Kit; Kitajima-Ihara, Tomomi; Fujii, Ryudoh; Gotoh, Toshiaki; Murakami, Midori; Ihara, Kunio; Kouyama, Tsutomu

    2014-01-01

    Cruxrhodopsin-3 (cR3), a retinylidene protein found in the claret membrane of Haloarcula vallismortis, functions as a light-driven proton pump. In this study, the membrane fusion method was applied to crystallize cR3 into a crystal belonging to space group P321. Diffraction data at 2.1 Å resolution show that cR3 forms a trimeric assembly with bacterioruberin bound to the crevice between neighboring subunits. Although the structure of the proton-release pathway is conserved among proton-pumping archaeal rhodopsins, cR3 possesses the following peculiar structural features: 1) The DE loop is long enough to interact with a neighboring subunit, strengthening the trimeric assembly; 2) Three positive charges are distributed at the cytoplasmic end of helix F, affecting the higher order structure of cR3; 3) The cytoplasmic vicinity of retinal is more rigid in cR3 than in bacteriorhodopsin, affecting the early reaction step in the proton-pumping cycle; 4) the cytoplasmic part of helix E is greatly bent, influencing the proton uptake process. Meanwhile, it was observed that the photobleaching of retinal, which scarcely occurred in the membrane state, became significant when the trimeric assembly of cR3 was dissociated into monomers in the presence of an excess amount of detergent. On the basis of these observations, we discuss structural factors affecting the photostabilities of ion-pumping rhodopsins. PMID:25268964

  9. Crystal Structure of the Japanese Encephalitis Virus Envelope Protein

    SciTech Connect

    Luca, Vincent C.; AbiMansour, Jad; Nelson, Christopher A.; Fremont, Daved H. (WU-MED)

    2012-03-13

    Japanese encephalitis virus (JEV) is the leading global cause of viral encephalitis. The JEV envelope protein (E) facilitates cellular attachment and membrane fusion and is the primary target of neutralizing antibodies. We have determined the 2.1-{angstrom} resolution crystal structure of the JEV E ectodomain refolded from bacterial inclusion bodies. The E protein possesses the three domains characteristic of flavivirus envelopes and epitope mapping of neutralizing antibodies onto the structure reveals determinants that correspond to the domain I lateral ridge, fusion loop, domain III lateral ridge, and domain I-II hinge. While monomeric in solution, JEV E assembles as an antiparallel dimer in the crystal lattice organized in a highly similar fashion as seen in cryo-electron microscopy models of mature flavivirus virions. The dimer interface, however, is remarkably small and lacks many of the domain II contacts observed in other flavivirus E homodimers. In addition, uniquely conserved histidines within the JEV serocomplex suggest that pH-mediated structural transitions may be aided by lateral interactions outside the dimer interface in the icosahedral virion. Our results suggest that variation in dimer structure and stability may significantly influence the assembly, receptor interaction, and uncoating of virions.

  10. Crystal structure of Cruxrhodopsin-3 from Haloarcula vallismortis.

    PubMed

    Chan, Siu Kit; Kitajima-Ihara, Tomomi; Fujii, Ryudoh; Gotoh, Toshiaki; Murakami, Midori; Ihara, Kunio; Kouyama, Tsutomu

    2014-01-01

    Cruxrhodopsin-3 (cR3), a retinylidene protein found in the claret membrane of Haloarcula vallismortis, functions as a light-driven proton pump. In this study, the membrane fusion method was applied to crystallize cR3 into a crystal belonging to space group P321. Diffraction data at 2.1 Å resolution show that cR3 forms a trimeric assembly with bacterioruberin bound to the crevice between neighboring subunits. Although the structure of the proton-release pathway is conserved among proton-pumping archaeal rhodopsins, cR3 possesses the following peculiar structural features: 1) The DE loop is long enough to interact with a neighboring subunit, strengthening the trimeric assembly; 2) Three positive charges are distributed at the cytoplasmic end of helix F, affecting the higher order structure of cR3; 3) The cytoplasmic vicinity of retinal is more rigid in cR3 than in bacteriorhodopsin, affecting the early reaction step in the proton-pumping cycle; 4) the cytoplasmic part of helix E is greatly bent, influencing the proton uptake process. Meanwhile, it was observed that the photobleaching of retinal, which scarcely occurred in the membrane state, became significant when the trimeric assembly of cR3 was dissociated into monomers in the presence of an excess amount of detergent. On the basis of these observations, we discuss structural factors affecting the photostabilities of ion-pumping rhodopsins. PMID:25268964

  11. Lithium-cation conductivity and crystal structure of lithium diphosphate

    SciTech Connect

    Voronin, V.I., E-mail: voronin@imp.uran.ru [Institute of Metal Physics Urals Branch RAS, S.Kovalevskoy Street 18, 620041 Ekaterinburg (Russian Federation); Sherstobitova, E.A. [Institute of Metal Physics Urals Branch RAS, S.Kovalevskoy Street 18, 620041 Ekaterinburg (Russian Federation); Blatov, V.A., E-mail: blatov@samsu.ru [Samara Center for Theoretical Materials Science (SCTMS), Samara State University, Ac.Pavlov Street 1, 443011 Samara (Russian Federation); Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia); Shekhtman, G.Sh., E-mail: shekhtman@ihte.uran.ru [Institute of High Temperature Electrochemistry Urals Branch RAS, Akademicheskaya 20, 620990 Ekaterinburg (Russian Federation)

    2014-03-15

    The electrical conductivity of lithium diphosphate Li{sub 4}P{sub 2}O{sub 7} has been measured and jump-like increasing of ionic conductivity at 913 K has been found. The crystal structure of Li{sub 4}P{sub 2}O{sub 7} has been refined using high temperature neutron diffraction at 300–1050 K. At 913 K low temperature triclinic form of Li{sub 4}P{sub 2}O{sub 7} transforms into high temperature monoclinic one, space group P2{sub 1}/n, a=8.8261(4) Å, b=5.2028(4) Å, c=13.3119(2) Å, ?=104.372(6)°. The migration maps of Li{sup +} cations based on experimental data implemented into program package TOPOS have been explored. It was found that lithium cations in both low- and high temperature forms of Li{sub 4}P{sub 2}O{sub 7} migrate in three dimensions. Cross sections of the migrations channels extend as the temperature rises, but at the phase transition point have a sharp growth showing a strong “crystal structure – ion conductivity” correlation. -- Graphical abstract: Crystal structure of Li{sub 4}P{sub 2}O{sub 7} at 950 K. Red balls represent oxygen atoms; black lines show Li{sup +} ion migration channels in the layers perpendicular to [001] direction. Highlights: • Structure of Li{sub 4}P{sub 2}O{sub 7} has been refined using high temperature neutron diffraction. • At 913 K triclinic form of Li{sub 4}P{sub 2}O{sub 7} transforms into high temperature monoclinic one. • The migration maps of Li{sup +} implemented into program package TOPOS have been explored. • Cross sections of the migrations channels at the phase transition have a sharp growth.

  12. Crystal Structure Effects on Surface Fractures of Impacted Cubes

    NASA Astrophysics Data System (ADS)

    Holt, William H.

    2005-07-01

    Cubes (9.53 mm on edge) of polycrystalline and single-crystal forms of a nickel-based superalloy (62.5 percent Ni) were impacted in vacuum at 747 m/sec by gas-gun-accelerated 3.18-mm-thick disks of 7075-T6 aluminum. Each cube was supported in a frangible holder on the gun muzzle. Impacts occurred between a disk flat surface and a cube flat surface, followed by soft recovery of these items. Visible fractures on the cubes were primarily associated with the impact surfaces. The polycrystalline cube showed an irregular pattern of many open cracks, forming columnar regions with axes normal to the impact plane; some of these regions at the edges were broken away. The single crystal cube (impacted on a face perpendicular to the [100] direction) showed only minor cracks at the center of the cube face and near the centers of the face edges. The observed differences suggest higher impact toughness for the single crystal material; the absence of grain boundaries may increase the threshold for fracture initiation.

  13. Effect of dopants on crystal structure and thermal properties of pentaglycerine

    SciTech Connect

    Chandra, D.; Ding, W. [Univ. of Nevada, Reno, NV (United States)

    1989-03-01

    The overall objective of this research program is to develop practical solid-state thermal energy storage materials. Research is focused on polyalcohol {open_quotes}Plastic Crystals{close_quotes} which undergo crystallographic changes at constant transition temperature absorbing or releasing amounts of latent heat. The known pure polyalcohols have high transition temperatures; therefore, adjustment of transformation temperature is important to develop practical materials. The approach taken is to introduce substitutional and interstitial dopants so as to strain the lattice of the host crystal which results in lowering the transition temperature. Current research is on temperature adjustment of pentaglycerine [PG] (C{sub 5}H{sub 12}O{sub 3}) initiated approximately four months ago. Results, so far, show that the substitutional dopants are more effective in reducing the transition temperature than interstitial dopants. The results in the first phase of this program show that the transition temperature of PG reduced significantly by using trimethylol propane [TMP] (C{sub 6}H{sub 14}O{sub 3}), 2-amino 2-methyl 1,3 propanediol [AMPL] (C{sub 4}H{sub 11}NO{sub 2}) as dopants. It appears that some of these doped samples have near room temperature transitions; however, these results are not conclusive at this time. Recently, it was discovered that TMP has an additional solid-solid phase transformation, slightly below room temperature. Crystal structure analyses showed some surprising results with regards to thermal expansion behavior of PG. Several sets of low as well as high temperature data were obtained from the pure and doped PG to characterize the structural changes, if any, and the thermal expansions. Research is in progress on crystal structure and thermal analyses.

  14. Structure, Transport Properties, and Magnetism of Artificially-Structured Materials

    Microsoft Academic Search

    John Q. Xiao

    1993-01-01

    Structural, magnetic, and magneto-transport properties of three different classes of artificially structured materials: (1) multilayers (Fe(110)\\/Ag(111) and Fe(110)\\/W(110)), (2) Fe-nitrides, and (3) metallic granular solids (Co\\/Ag, Co\\/Cu Fe\\/Ag and (Ni-Fe)\\/Ag), prepared by magnetron sputtering are presented. In the multilayers, the structure has been characterized using both low-angle and high-angle x-ray diffraction together with theoretical modeling. The magnetic properties of the

  15. Crystal structure of the BIR1 domain of XIAP In two crystal forms

    PubMed Central

    Lin, Su-Chang; Huang, Yihua; Lo, Yu-Chih; Lu, Miao; Wu, Hao

    2007-01-01

    X-linked inhibitor of apoptosis (XIAP) is a potent negative regulator of apoptosis. It also plays a role in BMP signaling, TGF-? signaling, and copper homeostasis. Previous structural studies have shown that the BIR2 and BIR3 domains of XIAP interact with the IAP-binding-motifs (IBM) in several apoptosis proteins such as Smac and caspase-9 via the conserved IBM-binding groove. Here, we report the crystal structure in two crystal forms of the BIR1 domain of XIAP, which does not possess this IBM-binding groove and cannot interact with Smac or caspase-9. Instead, the BIR1 domain forms a conserved dimer through the region corresponding to the IBM-binding groove. Structural and sequence analyses suggest that this dimerization of BIR1 in XIAP may be conserved in other IAP family members such as cIAP1 and cIAP2 and may be important for the action of XIAP in TGF? and BMP signaling and the action of cIAP1 and cIAP2 in TNF receptor signaling. PMID:17698078

  16. Composite structural materials. [fiber reinforced composites for aircraft structures

    NASA Technical Reports Server (NTRS)

    Ansell, G. S.; Loewy, R. G.; Wiberly, S. E.

    1981-01-01

    Physical properties of fiber reinforced composites; structural concepts and analysis; manufacturing; reliability; and life prediction are subjects of research conducted to determine the long term integrity of composite aircraft structures under conditions pertinent to service use. Progress is reported in (1) characterizing homogeneity in composite materials; (2) developing methods for analyzing composite materials; (3) studying fatigue in composite materials; (4) determining the temperature and moisture effects on the mechanical properties of laminates; (5) numerically analyzing moisture effects; (6) numerically analyzing the micromechanics of composite fracture; (7) constructing the 727 elevator attachment rib; (8) developing the L-1011 engine drag strut (CAPCOMP 2 program); (9) analyzing mechanical joints in composites; (10) developing computer software; and (11) processing science and technology, with emphasis on the sailplane project.

  17. Crystal structures of calcium hemicarboaluminate and carbonated calcium hemicarboaluminate from synchrotron powder diffraction data.

    PubMed

    Run?evski, Tom?e; Dinnebier, Robert E; Magdysyuk, Oxana V; Pöllmann, Herbert

    2012-10-01

    One of the main phases formed at the beginning of the carbonation reaction of cementitious building materials is the calcium hemicarboaluminate (abbreviated as Hc). This AFm (shorthand for hydrated calcium aluminate phases structurally related to hydrocalumite) phase was synthesized, crystallized and then studied by synchrotron X-ray powder diffraction and micro-Raman spectroscopy. At room temperature and standard experimental conditions two major cementitious phases were detected, the Hc phase (as a major phase) and carbonated calcium hemicarboaluminate (abbreviated as cHc). By increasing the temperature the Hc form transforms into cHc. The crystal structures of these important AFm phases were successfully solved and refined in the R3c space group of the trigonal crystal system. Hc has the unit-cell parameters a = 5.7757 (1) and c = 48.812 (2) Å, and cHc the unit-cell parameters a = 5.7534 (1) and c = 46.389 (1) Å. The two crystal structures are composed of positively charged main layers, [Ca(4)Al(2)(OH)(12)](2+), and negatively charged interlayers, [OH(2n)(CO(3))(1 - n)·4H(2)O](2-). The structure of the main layers is typical of the AFm family. Conversely, the interlayer region has a characteristic structure built up from water molecules and statistically distributed anions. In the interlayer, the Hc carbonate and hydroxyl anions are distributed in a 0.25:0.5 ratio, whereas the ratio of the anions in the cHc interlayers is 0.4:0.2. PMID:22992794

  18. Structure, Hydrodynamics, and Phase Transition of Freely Suspended Liquid Crystals

    NASA Technical Reports Server (NTRS)

    Clark, Noel A.

    2000-01-01

    Smectic liquid crystals are phases of rod shaped molecules organized into one dimensionally (1D) periodic arrays of layers, each layer being between one and two molecular lengths thick. In the least ordered smectic phases, the smectics A and C, each layer is a two dimensional (2D) liquid. Additionally there are a variety of more ordered smectic phases having hexatic short range translational order or 2D crystalline quasi long range translational order within the layers. The inherent fluid-layer structure and low vapor pressure of smectic liquid crystals enable the long term stabilization of freely suspended, single component, layered fluid films as thin as 30A, a single molecular layer. The layering forces the films to be an integral number of smectic layers thick, quantizing their thickness in layer units and forcing a film of a particular number of layers to be physically homogeneous with respect to its layer structure over its entire area. Optical reflectivity enables the precise determination of the number of layers. These ultrathin freely suspended liquid crystal films are structures of fundamental interest in condensed matter and fluid physics. They are the thinnest known stable condensed phase fluid structures and have the largest surface-to-volume ratio of any stable fluid preparation, making them ideal for the study of the effects of reduced dimensionality on phase behavior and on fluctuation and interface phenomena. Their low vapor pressure and quantized thickness enable the effective use of microgravity to extend the study of basic capillary phenomena to ultrathin fluid films. Freely suspended films have been a wellspring of new liquid crystal physics. They have been used to provide unique experimental conditions for the study of condensed phase transitions in two dimensions. They are the only system in which the hexatic has been unambiguously identified as a phase of matter, and the only physical system in which fluctuations of a 2D XY system and Kosterlitz Thouless phase transition has been observed and 2D XY quasi long range order verified. Smectic films have enabled the precise determination of smectic layer electron density and positional fluctuation profile and have been used to show that the interlayer interactions in anti-ferroelectric tilted smectics do not extend significantly beyond nearest neighbors. The interactions which are operative in liquid crystals are generally weak in comparison to those in crystalline phases, leading to the facile manipulation of the order in liquid crystals by external agents such as applied fields and surfaces. Effects arising from weak ordering are significantly enhanced in ultrathin free films and filaments wherein the intermolecular coupling is effectively reduced by loss of neighbors. Over the past four years this research, which we now detail, has produced a host of exciting new discoveries and unexpected results, maintaining the position of the study of freely suspended liquid crystal structures as one of most exciting and fruitful areas of complex fluid physics. In addition, several potentially interesting microgravity free film experiments have been identified.

  19. Structures and Materials Working Group report

    NASA Technical Reports Server (NTRS)

    Torczyner, Robert; Hanks, Brantley R.

    1986-01-01

    The appropriateness of the selection of four issues (advanced materials development, analysis/design methods, tests of large flexible structures, and structural concepts) was evaluated. A cross-check of the issues and their relationship to the technology drivers is presented. Although all of the issues addressed numerous drivers, the advanced materials development issue impacts six out of the seven drivers and is considered to be the most crucial. The advanced materials technology development and the advanced design/analysis methods development were determined to be enabling technologies with the testing issues and development of structural concepts considered to be of great importance, although not enabling technologies. In addition, and of more general interest and criticality, the need for a Government/Industry commitment which does not now exist, was established. This commitment would call for the establishment of the required infrastructure to facilitate the development of the capabilities highlighted through the availability of resources and testbed facilities, including a national testbed in space to be in place in ten years.

  20. A comparison of single crystal versus ceramic piezoelectric materials for acoustic applications

    NASA Astrophysics Data System (ADS)

    Tressler, James F.

    2003-04-01

    For nearly fifty years, piezoelectric ceramics (primarily from the PZT family) have been the materials of choice as the active elements in sound projectors and receivers, medical ultrasound probes, etc. There is currently great interest in the materials community in the use of newly discovered single crystal relaxor ferroelectric materials as a replacement in applications that currently utilize piezoelectric ceramics. The salient features of single crystal piezoelectrics are strains an order of magnitude larger than are achievable in PZT and electromechanical coupling coefficients on the order of 90 percent. This presentation will provide a more thorough comparison of the physical and piezoelectric properties of single crystal piezoelectrics versus conventional PZT piezoceramics. This will hopefully provide the transducer designer with a better understanding of the pros and cons in the use of single crystals. In addition, a brief review of single crystal synthesis procedures will be described. Finally, some acoustic devices utilizing both single crystals and piezoceramics will be compared. [Work supported by DARPA and ONR Code 321-TS.

  1. Tetragonal hematite single crystals as anode materials for high performance lithium ion batteries

    NASA Astrophysics Data System (ADS)

    Yang, Shuanglei; Zhou, Banghong; Ding, Zhengping; Zheng, He; Huang, Lanping; Pan, Jun; Wu, Wei; Zhang, Hongbo

    2015-07-01

    Understanding the correlation between the desired morphology of nanostructures and its electrochemical properties is a prerequisite for widespread application of advanced energy materials. Herein, two types of tetragonal ?-Fe2O3 single crystals with a mean size of ca. 200 nm, including cubic and thorhombic shapes, have been synthesized via a facile hydrothermal approach. The as-obtained shape of ?-Fe2O3 nanocrystals depends on the addition of the metal ions precursor, the Zn2+ ions result in the cubic shape and the Cu2+ ions result in the thorhombic shape, respectively. These two different tetragonal ?-Fe2O3 single crystals are used as anode materials for lithium ion batteries (LIBs), and the results reveal that cubic ?-Fe2O3 single crystal exhibits a better performance than thorhombic ?-Fe2O3 single crystal. The discharge capacity of cubic ?-Fe2O3 single crystal is up to 1028 mAh/g, and the current density is up to 1000 mA/g (1C) after 222 cycles. Clearly, the ?-Fe2O3 single crystal with controlled shapes would improve the electrochemical performance of LIBs as superior anode materials, and this approach could pave a way to develop high performance LIBs.

  2. The optical Tamm states in a photonic-crystal Structure based on the cholesteric liquid crystal

    E-print Network

    Vetrov, Stepan Ya; Timofeev, Ivan V

    2015-01-01

    We investigate the localized surface modes in a structure consisting of the cholesteric liquid crystal layer, a phase plate, and a metal layer. These modes are analogous to the optical Tamm states. The anisotropy of transmission of light propagating the forward and backward directions is established. It is demonstrated that the transmission spectrum can be controlled by external fields acting on the cholesteric and by varying the plane of polarization of the incident light. [The text is presented both in English (pp 1-10) and in Russian (pp 11-20)

  3. Silicon Photonic Crystal StructuresSilicon Photonic Crystal Structures forfor BiosensingBiosensing

    E-print Network

    of detecting the presence of harmful pathogens, including public health hazards and biowarfare agents/cm2 resonances or E-field enhancement #12;6 1-D Material: Porous Silicon Chemicals, short DNA strands

  4. Crystal structure and phase transitions in Sr3WO6.

    PubMed

    King, Graham; Abakumov, Artem M; Hadermann, J; Alekseeva, Anastasiya M; Rozova, Marina G; Perkisas, Tyche; Woodward, Patrick M; Van Tendeloo, Gustaaf; Antipov, Evgeny V

    2010-07-01

    The crystal structures of the beta and gamma polymorphs of Sr(3)WO(6) and the gamma<-->beta phase transition have been investigated using electron diffraction, synchrotron X-ray powder diffraction, and neutron powder diffraction. The gamma-Sr(3)WO(6) polymorph is stable above T(c) approximately 470 K and adopts a monoclinically distorted double perovskite A(2)BB'O(6) = Sr(2)SrWO(6) structure (space group Cc, a = 10.2363(1)A, b = 17.9007(1)A, c = 11.9717(1)A, beta = 125.585(1)(o) at T = 1373 K, Z = 12, corresponding to a = a(p) + 1/2b(p) - 1/2c(p), b = 3/2b(p) + 3/2c(p), c = -b(p) + c(p), a(p),b(p), c(p), lattice vectors of the parent Fm3m double perovskite structure). Upon cooling it undergoes a continuous phase transition into the triclinically distorted beta-Sr(3)WO(6) phase (space group C1, a = 10.09497(3)A, b = 17.64748(5)A, c = 11.81400(3)A, alpha = 89.5470(2)(o), beta = 125.4529(2)(o), gamma = 90.2889(2)(o) at T = 300 K). Both crystal structures of Sr(3)WO(6) belong to a family of double perovskites with broken corner sharing connectivity of the octahedral framework. A remarkable feature of the gamma-Sr(3)WO(6) structure is a non-cooperative rotation of the WO(6) octahedra. One third of the WO(6) octahedra are rotated by approximately 45 degrees about either the b(p) or the c(p) axis of the parent double perovskite structure. As a result, the WO(6) octahedra do not share corners but instead share edges with the coordination polyhedra of the Sr cations at the B positions increasing their coordination number from 6 to 7 or 8. The crystal structure of the beta-phase is very close to the structure of the gamma-phase; decreasing symmetry upon the gamma-->beta transformation occurs because of unequal octahedral rotation angles about the b(p) and c(p) axes and increasing distortions of the WO(6) octahedra. PMID:20527961

  5. Effect of Plastic Deformation on the Crystal Structure and Crystallization Activation Energy of Ni-W-P Alloy Coating

    NASA Astrophysics Data System (ADS)

    Wang, Yuehua; Yu, Meiqi; Qiao, Qi; You, Fei; Li, Cailing; Xu, Zhefeng; Matsugi, Kazuhiro; Yu, Jinku

    2015-05-01

    Jet electrodeposition method was used to prepare Ni-W-P amorphous alloy coating and effects of plastic deformation on the crystal structure and crystallization kinetics were investigated. Based on the results of differential scanning calorimeter, x-ray diffractometer and transmission electron microscope, it can be seen that when the plastic deformation is up to 20%, the Ni-W-P amorphous alloy coating begins to crystallize. An increase of plastic deformation will lead to a decrease of crystallization temperature as well as a decrease of crystallization activation energy calculated by Kissinger equation. The effective activation energy is reduced from 268.63 kJ/mol in the as-deposited state to 246.63 kJ/mol in the cold deformation up to 40%. Analyses were presented to discuss the possible mechanism for the effect of plastic deformation on the crystallization kinetics of the Ni-W-P amorphous alloy coatings.

  6. Fracture of porous materials induced by crystallization of salt

    E-print Network

    Katzoff, Golda Y

    2006-01-01

    The penetration of salt into porous materials is known to have deleterious effects, often resulting in fracture. The damage process begins with a saline solution penetrating the porous network by way of capillary action. ...

  7. Crystal Structure of Antagonist Bound Human Lysophosphatidic Acid Receptor 1.

    PubMed

    Chrencik, Jill E; Roth, Christopher B; Terakado, Masahiko; Kurata, Haruto; Omi, Rie; Kihara, Yasuyuki; Warshaviak, Dora; Nakade, Shinji; Asmar-Rovira, Guillermo; Mileni, Mauro; Mizuno, Hirotaka; Griffith, Mark T; Rodgers, Caroline; Han, Gye Won; Velasquez, Jeffrey; Chun, Jerold; Stevens, Raymond C; Hanson, Michael A

    2015-06-18

    Lipid biology continues to emerge as an area of significant therapeutic interest, particularly as the result of an enhanced understanding of the wealth of signaling molecules with diverse physiological properties. This growth in knowledge is epitomized by lysophosphatidic acid (LPA), which functions through interactions with at least six cognate G protein-coupled receptors. Herein, we present three crystal structures of LPA1 in complex with antagonist tool compounds selected and designed through structural and stability analyses. Structural analysis combined with molecular dynamics identified a basis for ligand access to the LPA1 binding pocket from the extracellular space contrasting with the proposed access for the sphingosine 1-phosphate receptor. Characteristics of the LPA1 binding pocket raise the possibility of promiscuous ligand recognition of phosphorylated endocannabinoids. Cell-based assays confirmed this hypothesis, linking the distinct receptor systems through metabolically related ligands with potential functional and therapeutic implications for treatment of disease. PMID:26091040

  8. Modulated structures of flexoelectric origin in nematic liquid crystals.

    PubMed

    Barbero, G; Lelidis, I

    2003-06-01

    A structural instability of flexoelectric origin is predicted in a homeotropic cell, of insulating nematic liquid crystal, by the action of an electric field applied in the direction of the initially nonperturbed nematic director. The instability gives rise to a two-dimensional periodic structure. The critical field to observe the predicted modulated structure as well as the wavelength at the threshold are evaluated. Both vary as the inverse square root of the cell thickness. The role of the dielectric anisotropy on the phenomenon is investigated. Our analysis is performed in the limit of weak anchoring energy strength, where the extrapolation length is large with respect to the thickness of the nematic sample. PMID:16241245

  9. Superlattice-like Structure Phase Change Materials for Data Storage

    Microsoft Academic Search

    Chong Tow Chong; Shi Luping; Zhao Rong; Yang Hongxin; Lee Hock Koon; Li Jianming

    Phase change materials are critical for data storage applications. However, suitable phase change materials are limited by nature due to the constraints of their contradictory properties. To overcome these problems, one possible approach is to make phase change materials with artificial structure such as superlattice-like (SLL) structure. A properly designed SLL structure could balance the properties of the component materials,

  10. Cervelleite, Ag4TeS: solution and description of the crystal structure

    NASA Astrophysics Data System (ADS)

    Bindi, L.; Stanley, C. J.; Spry, P. G.

    2015-04-01

    Examination of the type specimen of cervelleite throws new light on its structure demonstrating how earlier researchers erred in describing the mineral as cubic. It was found to be monoclinic, space group P21/n, with a = 4.2696(4), b = 6.9761(5), c = 8.0423(7) Å, ? = 100.332(6)°, V = 235.66(3) Å3, Z = 4. The crystal structure [R1 = 0.0329 for 956 reflections with I > 2?(I)] is topologically identical to that of acanthite, Ag2S, and aguilarite, Ag4SeS. It can be described as a body-centered array of tetrahedrally coordinated X atoms (where X = S and Te) with Ag2X4 polyhedra in planes nearly parallel to (010); the sheets are linked by the other silver position (i.e., Ag1) that exhibits a three-fold coordination. Crystal-chemical features are discussed in relation to other copper and silver sulfides/tellurides, and pure metals. A SEM study of the cervelleite crystal used for the structural investigation showed that it is intergrown with an unnamed Ag2FeS2 phase in the type material.

  11. Crystal structure of deglycosylated human IgG4-Fc

    PubMed Central

    Davies, Anna M.; Jefferis, Roy; Sutton, Brian J.

    2014-01-01

    The Fc region of IgG antibodies, important for effector functions such as antibody-dependent cell-mediated cytotoxicity, antibody-dependent cellular phagocytosis and complement activation, contains an oligosaccharide moiety covalently attached to each CH2 domain. The oligosaccharide not only orients the CH2 domains but plays an important role in influencing IgG effector function, and engineering the IgG-Fc oligosaccharide moiety is an important aspect in the design of therapeutic monoclonal IgG antibodies. Recently we reported the crystal structure of glycosylated IgG4-Fc, revealing structural features that could explain the anti-inflammatory biological properties of IgG4 compared with IgG1. We now report the crystal structure of enzymatically deglycosylated IgG4-Fc, derived from human serum, at 2.7 ? resolution. Intermolecular CH2-CH2 domain interactions partially bury the CH2 domain surface that would otherwise be exposed by the absence of oligosaccharide, and two Fc molecules are interlocked in a symmetric, open conformation. The conformation of the CH2 domain DE loop, to which oligosaccharide is attached, is altered in the absence of carbohydrate. Furthermore, the CH2 domain FG loop, important for Fc? receptor and C1q binding, adopts two different conformations. One loop conformation is unique to IgG4 and would disrupt binding, consistent with IgG4's anti-inflammatory properties. The second is similar to the conserved conformation found in IgG1, suggesting that in contrast to IgG1, the IgG4 CH2 FG loop is dynamic. Finally, crystal packing reveals a hexameric arrangement of IgG4-Fc molecules, providing further clues about the interaction between C1q and IgG. PMID:24956411

  12. Ba3Tb(PO4)3: Crystal growth, structure, magnetic and magneto-optical properties

    NASA Astrophysics Data System (ADS)

    Chen, Xin; Gong, Zhongliang; Wan, Qiping; Wu, Shuting; Guo, Feiyun; Zhuang, Naifeng; Chen, Jianzhong

    2015-06-01

    Ba3Tb(PO4)3 crystals have been grown by the slow-cooling method and the Czochralski technique for the first time for magneto-optical applications. The single-crystal X-ray diffraction confirms that the compound crystallizes in the cubic system I 4 bar 3 d , with eulytite structure with a = 10.4484(12) Å, V = 1140.6(2) Å3 and Z = 4. The hardness of Ba3Tb(PO4)3 crystal is about 5.5 Moh. The temperature dependence of the magnetic susceptibility indicated that the Ba3Tb(PO4)3 crystal exhibits paramagnetic behavior over the experimental temperature-range 2-300 K. Transmittance spectra and the Faraday rotation have been investigated, which demonstrate that Ba3Tb(PO4)3 crystal shows a higher visible transparency than Tb3Ga5O12 crystal and yields a Faraday rotation comparable to that of Sr3Tb(BO3)3 crystal. Ba3Tb(PO4)3 is therefore a promising material in particular for new magneto-optical applications in the visible region.

  13. Crystal structure of methionine aminopeptidase from hyperthermophile, Pyrococcus furiosus.

    PubMed

    Tahirov, T H; Oki, H; Tsukihara, T; Ogasahara, K; Yutani, K; Ogata, K; Izu, Y; Tsunasawa, S; Kato, I

    1998-11-20

    The structure of methionine aminopeptidase from hyperthermophile Pyrococcus furiosus (PfMAP) with an optimal growth temperature of 100 degreesC was determined by the multiple isomorphous replacement method and refined in three different crystal forms, one monoclinic and two hexagonal, at resolutions of 2.8, 2.9, and 3.5 A. The resolution of the monoclinic crystal form was extended to 1.75 A by water-mediated transformation to a low-humidity form, and the obtained diffraction data used for high-resolution structure refinement. This is the first description of a eukaryotic type methionine aminopeptidase structure. The PfMAP molecule is composed of two domains, a catalytic domain and an insertion domain, connected via two antiparallel beta-strands. The catalytic domain, which possesses an internal 2-fold symmetry and contains two cobalt ions in the active site, resembles the structure of a prokaryotic type MAP from Escherichia coli (EcMAP), while the structure of the insertion domain containing three helices has a novel fold and accounts for a major difference between the eukaryotic and prokaryotic types of methionine aminopeptidase. Analysis of the PfMAP structure in comparison with EcMAP and other mesophile proteins reveals several factors which may contribute to the hyperthermostability of PfMAP: (1) a significantly high number of hydrogen bonds and ion-pairs between side-chains of oppositely charged residues involved in the stabilization of helices; (2) an increased number of hydrogen bonds between the positively charged side-chain and neutral oxygen; (3) a larger number of buried water molecules involved in crosslinking the backbone atoms of sequentially separate segments; (4) stabilization of two antiparallel beta-strands connecting the two domains of the molecule by proline residues; (5) shortening of N and C-terminal tails and stabilization of the loop c3E by deletion of three residues. PMID:9811545

  14. Refinement of the crystal structure of lithium-bearing uvite

    SciTech Connect

    Rozhdestvenskaya, I. V., E-mail: ivrozhdestvenska@mail.ru; Frank-Kamenetskaya, O. V. [St. Petersburg State University, Department of Crystallography (Russian Federation); Kuznetsova, L. G. [Russian Academy of Sciences, Vinogradov Institute of Geochemistry, Siberian Division (Russian Federation); Bannova, I. I.; Bronzova, Yu. M. [St. Petersburg State University, Department of Crystallography (Russian Federation)

    2007-03-15

    The crystal structure of a natural calcium tourmaline, i.e., uvite with a high lithium content (0.51 au per formula (aupf) at the Y site, is refined to R = 0.019, R{sub w} = 0.020, and S = 1.11. It is shown that, in nature, there exist uvites in which the charge balance in the case where the Z site is occupied by trivalent cations is provided by the replacement of part of the divalent magnesium cations at the Y site by univalent cations, divalent calcium cations at the X site by sodium cations, and univalent anions at the W site by oxygen anions. The W site is found to be split into two sites, namely, the W1 and W11 sites (the W1-W11 distance is 0.14 A), which are partially occupied by the fluorine and oxygen anions, respectively. An analysis of the results obtained in this study and the data available in the literature on the crystal structure of uvites allows the conclusion that uvite can be considered a superspecies and that the nomenclature of this mineral group needs refinement with the use of structural data.

  15. Crystal Structure of the Monomeric Porin OmpG

    SciTech Connect

    Subbarao,G.; van den Berg, B.

    2006-01-01

    The outer membrane (OM) of Gram-negative bacteria contains a large number of channel proteins that mediate the uptake of ions and nutrients necessary for growth and functioning of the cell. An important group of OM channel proteins are the porins, which mediate the non-specific, diffusion-based passage of small (<600 Da) polar molecules. All porins of Gram-negative bacteria that have been crystallized to date form stable trimers, with each monomer composed of a 16-stranded {beta}-barrel with a relatively narrow central pore. In contrast, the OmpG porin is unique, as it appears to function as a monomer. We have determined the X-ray crystal structure of OmpG from Escherichia coli to a resolution of 2.3 Angstroms. The structure shows a 14-stranded {beta}{beta}-barrel with a relatively simple architecture. Due to the absence of loops that fold back into the channel, OmpG has a large ({approx}13 Angstroms) central pore that is considerably wider than those of other E. coli porins, and very similar in size to that of the toxin a-hemolysin. The architecture of the channel, together with previous biochemical and other data, suggests that OmpG may form a non-specific channel for the transport of larger oligosaccharides. The structure of OmpG provides the starting point for engineering studies aiming to generate selective channels and for the development of biosensors.

  16. Crystal structure of bovine coronavirus spike protein lectin domain.

    PubMed

    Peng, Guiqing; Xu, Liqing; Lin, Yi-Lun; Chen, Lang; Pasquarella, Joseph R; Holmes, Kathryn V; Li, Fang

    2012-12-01

    The spike protein N-terminal domains (NTDs) of bovine coronavirus (BCoV) and mouse hepatitis coronavirus (MHV) recognize sugar and protein receptors, respectively, despite their significant sequence homology. We recently determined the crystal structure of MHV NTD complexed with its protein receptor murine carcinoembryonic antigen-related cell adhesion molecule 1 (CEACAM1), which surprisingly revealed a human galectin (galactose-binding lectin) fold in MHV NTD. Here, we have determined at 1.55 ? resolution the crystal structure of BCoV NTD, which also has the human galectin fold. Using mutagenesis, we have located the sugar-binding site in BCoV NTD, which overlaps with the galactose-binding site in human galectins. Using a glycan array screen, we have identified 5-N-acetyl-9-O-acetylneuraminic acid as the preferred sugar substrate for BCoV NTD. Subtle structural differences between BCoV and MHV NTDs, primarily involving different conformations of receptor-binding loops, explain why BCoV NTD does not bind CEACAM1 and why MHV NTD does not bind sugar. These results suggest a successful viral evolution strategy in which coronaviruses stole a galectin from hosts, incorporated it into their spike protein, and evolved it into viral receptor-binding domains with altered sugar specificity in contemporary BCoV or novel protein specificity in contemporary MHV. PMID:23091051

  17. Refinement of the mangan-neptunite crystal structure

    NASA Astrophysics Data System (ADS)

    Zolotarev, A. A.; Krivovichev, S. V.; Yakovenchuk, V. N.

    2007-12-01

    The crystal structure of mangan-neptunite, a manganese analogue of neptunite, has been refined in two space groups ( Cc and C2/ c). The mineral is monoclinic, with the correct space group Cc; the unit-cell dimensions are: a = 16.4821(6), b = 12.5195(4), c = 10.0292(3) Å, ? = 115.474(1)°, and V = 1868.31 Å3. The crystal structure has been refined to R 1 = 0.0307 ( wR 2 = 0.0901) on the basis of 4892 observed reflections with | F hkl | ? 4?| F hkl |. The most plausible acentric model is caused by the Ti- and (Fe, Mn, Mg)-ordering in the structure. Ti-octahedrons are strongly distorted and consist of short bond Ti-O (1.7 Å), one long bond (2.2 Å), and four equal bonds (2.0 Å). Fe-octahedrons are regularly shaped, with all Fe-O bonds being approximately identical.

  18. Crystal structure and spectroscopic investigations of an organic monophosphate

    SciTech Connect

    Dhaouadi, H. [Laboratoire de Chimie des Materiaux, Faculte des Sciences, 7021 Zarzouna, Bizerte (Tunisia); Marouani, H. [Laboratoire de Chimie des Materiaux, Faculte des Sciences, 7021 Zarzouna, Bizerte (Tunisia)], E-mail: houda.marouani@fsb.rnu.tn; Rzaigui, M. [Laboratoire de Chimie des Materiaux, Faculte des Sciences, 7021 Zarzouna, Bizerte (Tunisia); Madani, A. [Laboratoire de Physique des Materiaux, Faculte des Sciences, 7021 Zarzouna, Bizerte (Tunisia)

    2008-12-01

    Single crystals of (p-ClC{sub 6}H{sub 4}NH{sub 3})H{sub 2}PO{sub 4} are synthesized in water by interaction of H{sub 3}PO{sub 4} and (p-ClC{sub 6}H{sub 4}NH{sub 2}). This compound crystallizes in the orthorhombic system with the Pbca space group. Its unit-cell parameters are a = 9.724(3), b = 7.861(1), c = 25.078(6) A, V = 1917.1(6) A{sup 3} and Z = 8. The crystal structure has been solved and refined to R = 0.039, using 4298 independent reflections. The atomic arrangement can be described by inorganic layers parallel to ab plane, between which the organic cations are located. This compound exhibits a reversible phase transition at 403 K. The electrical conductivity measurements show that the (p-ClC{sub 6}H{sub 4}NH{sub 3})H{sub 2}PO{sub 4} has a conductivity value which goes from {sigma} = 0.88 x 10{sup -6} {omega}{sup -1} cm{sup -1} at room temperature (293 K) to 3.31 x 10{sup -4} {omega}{sup -1} cm{sup -1} at 433 K. Its characterisation by TA, NMR and IR is reported too.

  19. Phase-field-crystal methodology for modeling of structural transformations

    NASA Astrophysics Data System (ADS)

    Greenwood, Michael; Rottler, Jörg; Provatas, Nikolas

    2011-03-01

    We introduce and characterize free-energy functionals for modeling of solids with different crystallographic symmetries within the phase-field-crystal methodology. The excess free energy responsible for the emergence of periodic phases is inspired by classical density-functional theory, but uses only a minimal description for the modes of the direct correlation function to preserve computational efficiency. We provide a detailed prescription for controlling the crystal structure and introduce parameters for changing temperature and surface energies, so that phase transformations between body-centered-cubic (bcc), face-centered-cubic (fcc), hexagonal-close-packed (hcp), and simple-cubic (sc) lattices can be studied. To illustrate the versatility of our free-energy functional, we compute the phase diagram for fcc-bcc-liquid coexistence in the temperature-density plane. We also demonstrate that our model can be extended to include hcp symmetry by dynamically simulating hcp-liquid coexistence from a seeded crystal nucleus. We further quantify the dependence of the elastic constants on the model control parameters in two and three dimensions, showing how the degree of elastic anisotropy can be tuned from the shape of the direct correlation functions.

  20. Natural pseudowollastonite: Crystal structure, associated minerals, and geological context

    NASA Astrophysics Data System (ADS)

    Seryotkin, Yurii V.; Sokol, Ella V.; Kokh, Svetlana N.

    2012-03-01

    Pseudowollastonite, an extremely rare constituent of ultrahigh-temperature combustion metamorphic and igneous rocks, has been found as a rock-forming mineral in Ca-rich paralava veins of Nabi Musa fossil mud volcano (Dead Sea area). Pseudowollastonite-bearing paralavas are the products of combustion metamorphism associated with spontaneous burning of methane. The melt began to crystallize at 1480-1500 °C about the ambient pressure. Pseudowollastonite enters two mineral assemblages: (1) rankinite, larnite, nagelschmidtite, wollastonite (1T), gehlenite-rich melilite, Ti-rich andradite, cuspidine, and fluorapatite; (2) parawollastonite (2M), wollastonite (1T), gehlenite-rich melilite, Ti-rich andradite, fluorellestadite. In this study we present the first single-crystal structure determination of natural pseudowollastonite. Pseudowollastonite from Nabi Musa dome is stoichiometric CaSiO3 and belongs to the most widespread four-layer polytype: a = 6.83556(10) Å, b = 11.86962(18) Å, c = 19.6255(3) Å, ? = 90.6805(13)°, V = 1592.21(4) Å3, space group C2/c. We argue that pseudowollastonite is so scarce in nature because its formation requires joint action of several uncommon factors: availability of hot melts of T > 1200 °C that bear free calcium but are poor in Mg and Fe (mostly as Fe3 +) and their crystallization in the shallow crust followed by quenching.

  1. Synthesis, growth, structure and characterization of molybdenum zinc thiourea complex crystals.

    PubMed

    Rajasekar, M; Muthu, K; Aditya Prasad, A; Agilandeshwari, R; Meenakshisundaram, S P

    2015-06-01

    Single crystals of molybdenum-incorporated tris(thiourea)zinc(II) sulfate (MoZTS) are grown by the slow evaporation solution growth technique. Crystal composition as determined by single-crystal X-ray diffraction analysis reveals that it belongs to the orthorhombic system with space group Pca21 and cell parameters a = 11.153?(2), b = 7.7691?(14), c = 15.408?(3)?Å, V = 1335.14?(4)?Å(3) and Z = 4. The surface morphological changes are studied by scanning electron microscopy. The vibrational patterns in FT-IR are used to identify the functional group and TGA/DTA (thermogravimetric analysis/differential thermal analysis) indicates the stability of the material. The structure and the crystallinity of the material were confirmed by powder X-ray diffraction analysis and the simulated X-ray diffraction (XRD) closely matches the experimental one with varied intensity patterns. The band gap energy is estimated using diffuse reflectance data by the application of the Kubelka-Munk algorithm. The relative second harmonic generation (SHG) efficiency measurements reveal that MoZTS has an efficiency comparable to that of tris(thiourea)zinc(II) sulfate (ZTS). Hirshfeld surfaces were derived using single-crystal X-ray diffraction data. Investigation of the intermolecular interactions and crystal packing via Hirshfeld surface analysis reveal that the close contacts are associated with strong interactions. Intermolecular interactions as revealed by the fingerprint plot and close packing could be the possible reasons for facile charge transfer leading to SHG activity. PMID:26027004

  2. Crystal structure of S,N-dibenzyl-d-penicillamine monohydrate

    PubMed Central

    Yoshinari, Nobuto; Konno, Takumi

    2014-01-01

    In the asymmetric unit of the title compound, C19H23NO2S·H2O, there are two independent organic mol­ecules and two water mol­ecules. Both organic mol­ecules exist as the zwitterionic form. The dihedral angles between the planes of the rings in the organic mol­ecules are 86.84?(10) and 88.77?(11)°. An intramolecular N—H?S hydrogen bond occurs. In the crystal, organic and water mol­ecules are linked by N—H?O and O—H?O hydrogen bonds, generating a tape structure running along the b-axis direction. PMID:25484833

  3. A neutron diffraction study of the crystal structure of ferrocene

    E-print Network

    Takusagawa, Fusao; Koetzle, Thomas F.

    1979-05-01

    . E. (1968) . Acta Chem. Scand. 22, 2 6 5 3 - 2 6 7 0 . HOLM, C. H. & IBERS, J. A . (1959) . J. Chem. Phys. 30, 885-888. HYAMS, I. J. & RON, A . (1973) . J. Chem. Phys. 59, 3027- 3030. JOHNSON, C . K. (1965) . ORTEP. Report ORNL-3794. Oak Ridge..., in agree-ment with the results of earlier electron diffraction studies [Bohn & Haaland (1966). J. Organomet. Chem. 5, 470-476; Haaland & Nilsson (1968). Acta Chem. Scand. 22, 2653-2670]. The crystal structure is dis- * Research carried out at Brookhaven...

  4. Crystal structure of hexa-aqua-dichlorido-ytterbium(III) chloride.

    PubMed

    Knopf, Kevin M; Crundwell, Guy; Westcott, Barry L

    2015-06-01

    The crystal structure of the title compound, [YbCl2(H2O)6]Cl, was determined at 110?K. Samples were obtained from evaporated aceto-nitrile solutions containing the title compound, which consists of a [YbCl2(H2O)6](+) cation and a Cl(-) anion. The cations in the title compound sit on a twofold axis and form O-H?Cl hydrogen bonds with the nearby Cl(-) anion. The coordination geometry around the metal centre forms a distorted square anti-prism. The ytterbium complex is isotypic with the europium complex [Tambrornino et al. (2014 ?). Acta Cryst. E70, i27]. PMID:26090164

  5. Crystal structure of hexa­aqua­dichlorido­ytterbium(III) chloride

    PubMed Central

    Knopf, Kevin M.; Crundwell, Guy; Westcott, Barry L.

    2015-01-01

    The crystal structure of the title compound, [YbCl2(H2O)6]Cl, was determined at 110?K. Samples were obtained from evaporated aceto­nitrile solutions containing the title compound, which consists of a [YbCl2(H2O)6]+ cation and a Cl? anion. The cations in the title compound sit on a twofold axis and form O—H?Cl hydrogen bonds with the nearby Cl? anion. The coordination geometry around the metal centre forms a distorted square anti­prism. The ytterbium complex is isotypic with the europium complex [Tambrornino et al. (2014 ?). Acta Cryst. E70, i27]. PMID:26090164

  6. Crystal Structure of the Pseudomonas aeruginosa Virulence Factor Regulator ?†

    PubMed Central

    Cordes, Timothy J.; Worzalla, Gregory A.; Ginster, Aaron M.; Forest, Katrina T.

    2011-01-01

    Virulence factor regulator (Vfr) enhances Pseudomonas aeruginosa pathogenicity through its role as a global transcriptional regulator. The crystal structure of Vfr shows that it is a winged-helix DNA-binding protein like its homologue cyclic AMP receptor protein (CRP). In addition to an expected primary cyclic AMP-binding site, a second ligand-binding site is nestled between the N-terminal domain and the C-terminal helix-turn-helix domain. Unlike CRP, Vfr is a symmetric dimer in the absence of DNA. Removal of seven disordered N-terminal residues of Vfr prevents the growth of P. aeruginosa. PMID:21665969

  7. A Comparative Study on the Self Diffusion of N-Octadecane with Crystal and Amorphous Structure by Molecular Dynamics Simulation

    NASA Astrophysics Data System (ADS)

    Rao, Zhong-Hao; Liu, Xin-Jian; Zhang, Rui-Kai; Li, Xiang; Wei, Chang-Xing; Wang, Hao-Dong; Li, Yi-Min

    2014-01-01

    The straight chain n-alkanes and their mixture, which can be used as phase change materials (PCM) for thermal energy storage, have attracted much attention in recent years. We employ the molecular dynamics (MD) simulation to investigate their thermophysical properties, including self diffusion and melting of n-octadecane with crystal and amorphous structures. Our results show that, although the initial and melted structures of n-octadecane with crystal and amorphous are different, the melting behaviors of n-octadecane judged by the self diffusion behavior are consistent. The MD simulation indicates that both the crystal and amorphous structures are effective for the property investigation of n-octadecane and the simulated conclusion can be used as reference for modeling the alkanes-based PCM system.

  8. Structure and Dynamics of Freely Suspended Liquid Crystals

    NASA Technical Reports Server (NTRS)

    Clark, Noel A.

    2004-01-01

    Smectic liquid crystals are phases of rod shaped molecules organized into one dimensionally (1 D) periodic arrays of layers, each layer being between one and two molecular lengths thick. In the least ordered smectic phases, the smectics A and C, each layer is a two dimensional (2D) liquid. Additionally there are a variety of more ordered smectic phases having hexatic short range translational order or 2D crystalline or quasi long range translational order within the layers. The inherent fluid-layer structure and low vapor pressure of smectic liquid crystals enables the long term stabilization of freely suspended, single component, layered fluid films as thin as 30A, a single molecular layer. The layering forces the films to be an integral number of smectic layers thick, quantizing their thickness in layer units and forcing a film of a particular number of layers to be physically homogeneous with respect to its layer structure over its entire area. Optical reflectivity enables the precise determination of the number of layers. These ultrathin freely suspended liquid crystal films are structures of fundamental interest in condensed matter and fluid physics. They are the thinnest known stable fluid structures and have the largest surface-to-volume ratio of any stable fluid preparation, making them ideal for the study of the effects of reduced dimensionality on phase behavior and on fluctuation and interface phenomena. Their low vapor pressure and quantized thickness enable the effective use of microgravity to extend the study of basic capillary phenomena to ultrathin fluid films. Freely suspended films have been a wellspring of new LC physics. They have been used to provide unique experimental conditions for the study of condensed phase transitions in two dimensions. They are the only system in which the hexatic has been unambiguously identified as a phase of matter, and the only physical system in which fluctuations of a 2D XY system and Kosterlitz Thouless phase transition has been observed and 2D XY quasi long range order verified. Smectic films have enabled the precise determination of smectic layer electron density and positional fluctuation profiles and have been used to show that the interlayer interactions in antiferroelectric tilted smectics do not extend significantly beyond nearest neighbors. Freely suspended films played a pivotal role in the recent discovery of macroscopic chiral-polar ordering in fluids of achiral molecules. The interactions which are operative in liquid crystals are generally weak in comparison to those in crystalline phases, leading to the facile manipulation of the order in liquid crystals by external agents such as applied fields and surfaces. Effects arising from weak ordering are significantly enhanced in ultrathin free films and filaments, in which the intermolecular coupling is effectively further reduced by loss of neighbors. Over the past four years this research, which we now detail, has produced a host of exciting new discoveries and unexpected results, maintaining the study of freely suspended liquid crystal structures as one of most exciting and fruitful areas of complex fluid physics. In addition, a class of experiments on the behavior of 1D interfaces in 2D films have been pursued with results that point to potentially quite interesting effects in microgravity.

  9. Probing the molecular structure of interfacial films and crystals

    NASA Astrophysics Data System (ADS)

    Wang, Anfeng

    The properties of outside surfaces were found to play an important role in the nucleation and crystallization processes. Thus controlling the surface properties would provide an effective means for crystal engineering. Hydrophobic surface is prepared by self-assembled monolayer (SAM) formation of octadecyltrichlorosilane (OTS) on silicon surface, with the hydrophobicity adjusted by the monolayer coverage. Silicon wafer treated by RCA method is hydrophilic, so are SAMs formed by two amine-terminated organosilanes on silicon. However these three hydrophilic surfaces are unstable, due to contamination of the amine-terminated SAMs and hydrolysis of RCA treated silicon. Polymethine dyes, BDH+Cl- and BDH +ClO4-, are synthesized and characterized by UV spectra and crystal morphology. They have identical UV spectrum in dilute solutions due to the same chromophore, and J-aggregation happens at much higher concentrations. IR spectra are analyzed to monitor the crystallization process of BDH+Cl- OTS SAM surface and the crystallization process of BDH+Cl- on substrates with varying hydrophobicity was monitored by optical microscopy and compared. Due to the extreme flexibility of polysiloxane, silicone surfactants can arrange themselves at the interfaces quickly to adopt configurations with minimum free energy. Polysiloxane is hydrophobic but not oleophilic, which makes them effective emulsifiers and stabilizers in aqueous and nonaqueous media. The interaction between an AFM Si3N4 tip and a hydrophobic surface in silicone polyether (SPE) solution in the presence of ethanol was investigated by Atomic Force Microscopy (AFM) force measurement. ABA triblock type and comb-type SPE surfactants, adsorbed at the liquid-solid interface, provide steric barriers, even with significant addition of ethanol. On the contrary, conventional low-molecular weight and polymeric alkyl surfactants display no steric barrier even in the presence of moderate amount of ethanol. This unique property makes SPEs to be used as emulsion-stabilizers in products or processes involving alcohols or other organic solvents. Formation of polymer brush structure at the interface is essential to the existence of steric barrier. ABA-type SPEs adopt buoy-anchor-buoy configuration to fulfill this requirement, and comb-type SPEs attach to hydrophobic surface with siloxane backbone with many polyether buoys. Both configurations contribute to the formation of polymer brush structure. As a general trend, increase of ethanol content leads to smaller force maximum and critical barrier thickness. ABA-type SPEs display better alcohol tolerance than comb-type ones. The incorporation of propylene oxide (PO) segments in the polyether chain was found to improve the alcohol tolerance. Two competing factors are involved upon ethanol content increase: extension of the polyether chain and reduction of adsorption density of the surfactants at the interface.

  10. Molecular insights: structure and dynamics of a Li ion doped organic ionic plastic crystal.

    PubMed

    Jin, Liyu; de Leeuw, Simon; Koudriachova, Marina V; Pringle, Jennifer M; Howlett, Patrick C; Chen, Fangfang; Forsyth, Maria

    2013-12-01

    A molecular-level understanding of why the addition of lithium salts to Organic Ionic Plastic Crystals (OIPCs) produces excellent ionic conductivity is described for the first time. These materials are promising electrolytes for safe, robust lithium batteries, and have been experimentally characterised in some detail. Here, molecular dynamics simulations demonstrate the effects of lithium ion doping on both the structure and dynamics of an OIPC matrix (tetramethylammonium dicyanamide [TMA][DCA]) and illustrate a molecular-level transport model: in the plastic crystal phase lithium ions can form clusters with [DCA](-), and this clustering then in turn creates free volume or defect paths in the remainder of the lattice, which enhances ion conduction. PMID:24141563

  11. Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn3Ta2O8.

    PubMed

    Rickert, Karl; Pozzi, Eric A; Khanal, Rabi; Onoue, Masatoshi; Trimarchi, Giancarlo; Medvedeva, Julia E; Hersam, Mark C; Van Duyne, Richard P; Poeppelmeier, Kenneth R

    2015-07-01

    Mn3Ta2O8, a stable targeted material with an unusual and complex cation topology in the complicated Mn-Ta-O phase space, has been grown as a ?3-cm-long single crystal via the optical floating-zone technique. Single-crystal absorbance studies determine the band gap as 1.89 eV, which agrees with the value obtained from density functional theory electronic-band-structure calculations. The valence band consists of the hybridized Mn d-O p states, whereas the bottom of the conduction band is formed by the Ta d states. Furthermore, out of the three crystallographically distinct Mn atoms that are four-, seven-, or eight-coordinate, only the former two contribute their states near the top of the valence band and hence govern the electronic transitions across the band gap. PMID:26046467

  12. Optical switching of near infrared light transmission in metamaterial-liquid crystal cell structure.

    PubMed

    Kang, Boyoung; Woo, J H; Choi, E; Lee, Hyun-Hee; Kim, E S; Kim, J; Hwang, Tae-Jong; Park, Young-Soon; Kim, D H; Wu, J W

    2010-08-01

    A metamaterial-liquid crystal cell structure is fabricated with the metamaterial as one of the liquid crystal alignment layers. Nano-sized double-split ring resonator in the metamaterial accommodates two distinct resonances in the near infrared regime. By adopting an azo-nematic liquid crystal in a twisted nematic liquid crystal cell structure, a photo-isomerization process is utilized to achieve an optical switching of light transmissions between two resonances. A single device of the metamaterial-liquid crystal cell structure has a potential application in the photonic switching in optical fiber telecommunications. PMID:20721037

  13. X-ray structure characteristics of carbonaceous materials in the course of production of calcium carbide

    SciTech Connect

    Kol'tsova, N.A.; Mel'nik, A.P.; Ershov, V.A.; Stepanova, L.V.

    1987-11-20

    The authors, in an investigation for carbonaceous materials cheaper than graphite as raw materials for calcium carbide production, assess the suitability of several carbon compounds and attempt to draw correlations between crystal structure and activation energy properties. The materials investigated include KAU coke briquet, anthracite, lean coal from the Krasnogorsk mine in the Kuzbass, coke from a Moscow coke-oven plant, coal coke, and Novobakinsk petroleum coke. A comparison of the behavior of these materials in the formation of calcium carbides is made with graphite. X-ray diffraction is conducted using a DRON diffractometer.

  14. Functional materials from cellulose-derived liquid-crystal templates.

    PubMed

    Giese, Michael; Blusch, Lina K; Khan, Mostofa K; MacLachlan, Mark J

    2015-03-01

    Cellulose nanocrystals (CNCs), known for more than 50?years, have attracted attention because of their unique properties such as high specific strength and modulus, high surface area, and fascinating optical properties. Just recently, however, their potential in supramolecular templating was identified by making use of their self-assembly behavior in aqueous dispersions in the presence of compatible precursors. The combination of the mesoporosity, photonic properties, and chiral nematic order of the materials, which are available as freestanding films, has led to a significant number of interesting and promising discoveries towards new functional materials. This Review summarizes the use of cellulose derivatives, especially CNCs, as novel templates and gives an overview of the recent developments toward new functional materials. PMID:25521805

  15. Determination of figure of merit (FOM) of Ti-doped sapphire laser crystal material

    NASA Astrophysics Data System (ADS)

    Su, Lin; Yan, Ping; Ding, Boyu; Zhang, Guowei; Yang, Yang

    1998-08-01

    A new method for measuring the figure of merit of Ti-dopes sapphire crystals is proposed in this paper. Its operating principle and measuring method are presented. The measuring accuracy has been greatly improved by means of the double- light path structures and the light incoming the crystal surface with Brewster angle. The measuring system has the advantages of simple construction and easy operation. The transmissivity measuring accuracy for Ti-doped sapphire crystal with length of 20 approximately 30 mm is about +/- 0.005. The measuring range for figure of merit is 100 approximately 150 and the measuring results have a good repeatability.

  16. Application of Rietveld Method to the Structural Characteristics of some Bulk and Nanocrystalline Materials

    SciTech Connect

    Kumar, Sudhish [Department of Physics, M L Sukhadia University, Udaipur 313 002 (India); Dolia, S. N.; Singhal, R. K. [Department of Physics, University of Rajasthan, Jaipur 302004 (India)

    2011-10-20

    In recent years, the full pattern structure refinement using Rietveld Method, with the advent of increased performance of powder diffractometers has allowed enormous progress in the analysis of powder diffraction data. In the full pattern structure refinement, with the possibility of varying peak shape parameters and site occupancies along with the structural and instrumental parameters, provides information not only on the crystal and magnetic structure, but also gives precise knowledge of the particle size and micro-structural strain. In this report Rietveld profile refinement of some bulk and nano crystalline materials has been presented.

  17. Difference-frequency generation in the field of a few-cycle laser pulse propagating in a GaAs crystal with a domain structure

    NASA Astrophysics Data System (ADS)

    Oganesyan, David L.; Vardanyan, Aleksandr O.; Oganesyan, G. D.

    2013-06-01

    Difference-frequency generation in a GaAs crystal with a periodic domain structure in the field of a few-cycle laser pulse is considered for the case of weakly pronounced material dispersion. The straight-line method is used to solve numerically the system of coupled nonlinear partial differential equations describing the evolution of the electric field of this laser pulse in GaAs crystals with periodic and chirped domain structures. It is shown that application of a GaAs crystal with a chirped domain structure makes it possible to control the frequency-modulation law for a broadband differencefrequency pulse.

  18. Role of precursor crystal structure on electrochemical performance of carbide-derived carbon electrodes

    NASA Astrophysics Data System (ADS)

    Palazzo, Benjamin; Norris, Zach; Taylor, Greg; Yu, Lei; Lofland, Samuel; Hettinger, Jeffrey

    2015-03-01

    Binary carbides with hexagonal and cubic crystal structures have been synthesized by reactive magnetron sputtering of vanadium and other transition metals in acetylene or methane gas mixed with argon. The binary carbides are converted to carbide-derived carbon (CDC) films using chlorine gas in a post-deposition process in an external vacuum reaction furnace. Residual chlorine has been removed using an annealing step in a hydrogen atmosphere. The CDC materials have been characterized by x-ray diffraction, x-ray fluorescence, and scanning electron microscopy. The performance of the CDC materials in electrochemical device applications has been measured with the hexagonal phase precursor demonstrating a significantly higher specific capacitance in comparison to that of the cubic phase. We report these results and pore-size distributions of these and similar materials.

  19. Investigation of the effect of noncircular scatterers on the band structure of anisotropic photonic crystal slabs.

    PubMed

    Fathollahi Khalkhali, T; Rezaei, B; Soltani Vala, A; Kalafi, M

    2013-06-01

    Using the supercell approach based on the plane wave expansion method, we analyze the photonic bandgap (PBG) of square and triangular photonic crystal slabs composed of air holes in an anisotropic tellurium background with SiO(2) as cladding material. Two shapes (square and hexagonal) are considered for air holes. We discuss the maximization of the full PBG width as a function of noncircular air hole parameters, their orientation, and also slab thickness. The numerical results show that both structures represent a full PBG with noticeable width, which can be helpful for designing optical devices. PMID:23736329

  20. Geometry of crystal structure with defects. II. Non-Euclidean picture

    SciTech Connect

    Trzesowski, A.

    1987-04-01

    The following point of view is geometrically formulated and its consequences examined: the lattice of a crystalline body with a continuous distribution of dislocations can be locally described as an ideal lattice in non-Euclidean space. The types of distribution of dislocations are described by the classification of three-dimensional real Lie algebras. The influence of point defects and the elastic deformation field on the geometry of the material structure of a crystalline body with dislocations is examined. The case where a crystal with dislocations reacts as a body with internal rotational degrees of freedom is discussed.