These are representative sample records from Science.gov related to your search topic.
For comprehensive and current results, perform a real-time search at Science.gov.
1

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

NASA Technical Reports Server (NTRS)

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.

1975-01-01

2

Hierarchical structuring of liquid crystal polymer-Laponite hybrid materials.  

PubMed

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

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

2013-09-01

3

Single crystal silicon as a low-temperature structural material  

NASA Astrophysics Data System (ADS)

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.

Roach, P. R.

1984-07-01

4

A CRYSTAL STRUCTURE-BASED EIGENTRANSFORMATION AND ITS WORK-CONJUGATE MATERIAL STRESS  

E-print Network

A CRYSTAL STRUCTURE-BASED EIGENTRANSFORMATION AND ITS WORK-CONJUGATE MATERIAL STRESS CHIEN H. WU examine the configurational changes brought about by atomic diffusion in a nonuniform alloy crystal. The transformation from a reference, single-parameter simple cubic cell to a six-parameter alloy crystal cell, called

Wu, Chien H.

5

Band structures tunability of bulk 2D phononic crystals made of magneto-elastic materials  

E-print Network

(2011) Evanescent waves and deaf bands in sonic crystals AIP Advances 1, 041601 (2011) AdditionalBand structures tunability of bulk 2D phononic crystals made of magneto-elastic materials J. O phononic crystal slabs using a hybrid lattice dynamics-continuum mechanics technique AIP Advances 1, 041403

Deymier, Pierre

6

Crystal Structure of Polyhedral Oligomeric Silsequioxane (POSS) Nano-materials: A Study by X-ray  

E-print Network

Manuscript Received August 20, 2003 The crystal structure and morphology of inorganic-organic hybrid POSSCrystal Structure of Polyhedral Oligomeric Silsequioxane (POSS) Nano-materials: A Study by X-POSS nanocomposite materials such as those formed by copolymerization. Introduction Molecular nanocomposites

7

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

E-print Network

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 ...

Garza, Tanya Cruz

2011-01-01

8

Active materials in photonic crystals  

E-print Network

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 ...

Bermel, Peter (Peter A.)

2007-01-01

9

Band structures tunability of bulk 2D phononic crystals made of magneto-elastic materials  

NASA Astrophysics Data System (ADS)

The feasibility of contactless tunability of the band structure of two-dimensional phononic crystals is demonstrated by employing magnetostrictive materials and applying an external magnetic field. The influence of the amplitude and of the orientation with respect to the inclusion axis of the applied magnetic field are studied in details. Applications to tunable selective frequency filters with switching functionnality and to reconfigurable wave-guides and demultiplexing devices are then discussed.

Vasseur, J. O.; Matar, O. Bou; Robillard, J. F.; Hladky-Hennion, A.-C.; Deymier, P. A.

2011-12-01

10

Deformation Twinning in Materials of the A4 (Diamond) Crystal Structure  

Microsoft Academic Search

Deformation under certain conditions causes twinning in silicon, germanium, gallium antimonide, indium antimonide and zinc blende which have the A4 crystal structure. In material beneath hardness impressions formed at elevated temperatures a flow stress is superimposed upon hydrostatic compression; under these circumstances deformation twins form at temperatures between 0\\\\cdot 44 and 0\\\\cdot 74 of the absolute melting-points. Twins of the

A. T. Churchman; G. A. Geach; J. Winton

1956-01-01

11

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

E-print Network

comparable to the wavelength of visible light [73]. The authors employed a sol-gel method to replicate the internal structure of butterfly wing gyroid photonic crystals to create mesoporous silica inverse gyroids with a lower refractive index of 1.23 ± 0... .05. As a result, the peak reflectivity of the silica gyroid blue-shifted to ?480 nm from the peak reflectivity of the chitin gyroid at ?540 nm. Optical properties of gyroid structured materials 21 Note that the ridges and cross-ribs which overlay the gyroid...

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

2014-01-01

12

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

NASA Technical Reports Server (NTRS)

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.

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

1998-01-01

13

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

SciTech Connect

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.

Brandow, B.H.

1985-01-01

14

Structuring of material parameters in lithium niobate crystals with low-mass, high-energy ion radiation  

NASA Astrophysics Data System (ADS)

Ferroelectric lithium niobate crystals offer a great potential for applications in modern optics. To provide powerful optical components, tailoring of key material parameters, especially of the refractive index n and the ferroelectric domain landscape, is required. Irradiation of lithium niobate crystals with accelerated ions causes strong structured modifications in the material. The effects induced by low-mass, high-energy ions (such as 3He with 41 MeV, which are not implanted, but transmit through the entire crystal volume) are reviewed. Irradiation yields large changes of the refractive index ?n, improved domain engineering capability within the material along the ion track, and waveguiding structures. The periodic modification of ?n as well as the formation of periodically poled lithium niobate (PPLN) (supported by radiation damage) is described. Two-step knock-on displacement processes, 3He?Nb and 3He?O causing thermal spikes, are identified as origin for the material modifications.

Peithmann, K.; Eversheim, P.-D.; Goetze, J.; Haaks, M.; Hattermann, H.; Haubrich, S.; Hinterberger, F.; Jentjens, L.; Mader, W.; Raeth, N. L.; Schmid, H.; Zamani-Meymian, M.-R.; Maier, K.

2011-10-01

15

Alkali metal ion templated transition metal formate framework materials: synthesis, crystal structures, ion migration, and magnetism.  

PubMed

Four transition metal formate coordination polymers with anionic frameworks, namely, Na[Mn(HCOO)3], K[Mn(HCOO)3], Na2[Cu3(HCOO)8], and K2[Cu5(HCOO)12], were synthesized using a mild solution chemistry approach. Multitemperature single-crystal (100-300 K) and powder X-ray diffraction studies of the compounds reveal structures of large diversity ranging from cubic chiral Na-Mn formate to triclinic Na-Cu formate. The structural variety is caused by the nature of the transition metals, the alkali metal ion templation, and the versatility of the formate group, which offers metal-metal coordination through three different O-C-O bridging modes (syn-syn, syn-anti, anti-anti) in addition to metal-metal bridging via a single oxygen atom. The two manganese(II) compounds contain mononuclear, octahedrally coordinated moieties, but the three-dimensional connectivity between the manganese octahedra is very different in the two structures. The two copper frameworks, in contrast, consist of binuclear and mononuclear moieties (Na-Cu formate) and trinuclear and mononuclear moieties (K-Cu formate), respectively. Procrystal electron density analysis of the compounds indicates one-dimensional K(+)-ion conductivity in K-Mn and K-Cu, and the nature of the proposed potassium ion migration is compared with results from similar analysis on known Na(+) and K(+) ion conductors. K-Mn and Na-Mn were tested as cathode materials, but this resulted in poor reversibility due to low conductivity or structural collapse. The magnetic properties of the compounds were studied by vibrating sample magnetometric measurements, and their thermal stabilities were determined by thermogravimetric analysis and differential thermal analysis. Despite structural differences, the metal formates that contain the same transition metal have similar magnetic properties and thermal decomposition pathways, that is, the nature of the transition metal controls the compound properties. PMID:25233266

Eikeland, Espen; Lock, Nina; Filsø, Mette; Stingaciu, Marian; Shen, Yanbin; Overgaard, Jacob; Iversen, Bo Brummerstedt

2014-10-01

16

All?aromatic liquid crystal thermosets: New high?performance materials for structural applications  

Microsoft Academic Search

Over the past two decades, there has been an increasing interest in all?aromatic crosslinked liquid crystal (LC) systems for structural, electronics and coatings applications. In this paper we will give a brief overview of our work on oligomeric liquid crystals end?capped with phenylethynyl reactive end?groups. All reactive oligomers were synthesized using standard melt?condensation techniques and the final products form homogeneous

T. Dingemans; A. Knijnenberg; M. Iqbal; E. Weiser; T. Stclair

2006-01-01

17

Crystal Structure Prediction and its Application in Earth and Materials Sciences  

NASA Astrophysics Data System (ADS)

First of all, we describe how to predict crystal structure by evolutionary approach, and extend this method to study the packing of organic molecules, by our specially designed constrained evolutionary algorithm. The main feature of this new approach is that each unit or molecule is treated as a whole body, which drastically reduces the search space and improves the efficiency. The improved method is possibly to be applied in the fields of (1) high pressure phase of simple molecules (H2O, NH3, CH4, etc); (2) pharmaceutical molecules (glycine, aspirin, etc); (3) complex inorganic crystals containing cluster or molecular unit, (Mg(BH4)2, Ca(BH4)2, etc). One application of the constrained evolutionary algorithm is given by the study of (Mg(BH4)2, which is a promising materials for hydrogen storage. Our prediction does not only reproduce the previous work on Mg(BH4)2 at ambient condition, but also yields two new tetragonal structures at high pressure, with space groups P4 and I41/acd are predicted to be lower in enthalpy, by 15.4 kJ/mol and 21.2 kJ/mol, respectively, than the earlier proposed P42nm phase. We have simulated X-ray diffraction spectra, lattice dynamics, and equations of state of these phases. The density, volume contraction, bulk modulus, and the simulated XRD patterns of P4 and I41/acd structures are in excellent agreement with the experimental results. Two kinds of oxides (Xe-O and Mg-O) have been studied under megabar pressures. For XeO, we predict the existence of thermodynamically stable Xe-O compounds at high pressures (XeO, XeO2 and XeO3 become stable at pressures of 83, 102 and 114 GPa, respectively). For Mg-O, our calculations find that two extraordinary compounds MgO2 and Mg3O 2 become thermodynamically stable at 116 GPa and 500 GPa, respectively. Our calculations indicate large charge transfer in these oxides for both systems, suggesting that large electronegativity difference and pressure are the key factors favouring their formations. We also discuss if these oxides might exist at earth and planetary conditions. If the target properties are set as the global fitness functions while structure relaxations are energy/enthalpy minimization, such hybrid optimization technique could effectively explore the landscape of properties for the given systems. Here we illustrate this function by the case of searching for superdense carbon allotropes. We find three structures (hP3, tI12, and tP12) that have significantly greater density. Furthermore, we find a collection of other superdense structures based on different ways of packing carbon tetrahedral. Superdense carbon allotropes are predicted to have remarkably high refractive indices and strong dispersion of light. Apart from evolutionary approach, there also exist some other methods for structural prediction. One can also combine the features from different methods. We develop a novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a reasonable initial structure. We use the cell shape as collective variable and evolutionary variation operators developed in the context of the USPEX method to equilibrate the system as a function of the collective variables. We illustrate how this approach helps one to find stable and metastable states for Al2SiO5, SiO2, MgSiO3. Apart from predicting crystal structures, the new method can also provide insight into mechanisms of phase transitions. This method is especially powerful in sampling the metastable structures from a given configuration. Experiments on cold compression indicated the existence of a new superhard carbon allotrope. Numerous metastable candidate structures featuring different topologies have been proposed for this allotrope. We use evolutionary metadynamics to systematically search for possible candidates which could be accessible from graphite. (Abstract shortened by UMI.)

Zhu, Qiang

18

Material-binding peptide application--ZnO crystal structure control by means of a ZnO-binding peptide.  

PubMed

Recently, a zinc oxide (ZnO)-binding peptide (ZnOBP) has been identified and has been used to assist the synthesis of unique crystalline ZnO particles. We analyzed the influence of ZnOBP on the crystal growth of ZnO structures formed from zinc hydroxide. The addition of ZnOBP in the hydrothermal synthesis of ZnO suppressed [0001] crystal growth in the ZnO particles, indicating that the specificity of the material-binding peptide for specific inorganic crystal faces controlled the crystal growth. Furthermore, the dipeptides with a partial sequence of ZnO-binding "hot spot" in ZnOBP were used to synthesize ZnO particles, and we found that the presence of these dipeptides more strictly suppressed (0001) growth in ZnO crystals than did the complete ZnOBP sequence. These results demonstrate the applicability of dipeptides selected from material-binding peptides to control inorganic crystal growth. PMID:20947422

Togashi, Takanari; Yokoo, Nozomi; Umetsu, Mitsuo; Ohara, Satoshi; Naka, Takashi; Takami, Seiichi; Abe, Hiroya; Kumagai, Izumi; Adschiri, Tadafumi

2011-02-01

19

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

DOEpatents

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.

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

20

Olivine Crystal Structure  

NSDL National Science Digital Library

This exercise is based on recent crystallographic research on the olivine crystal structure published by Redfern et al. (2000). The authors of this study synthesized Fa50 olivine olivine (MgFeSiO4) in an experimental apparatus at temperatures ranging from 100 to 1250 °C, quenched the experiments, and used in situ neutron powder diffraction techniques to investigate changes in the synthesized olivines as a function of temperature. While this study reports cutting-edge materials research carried out with the latest crystallographic techniques, the results are educationally instructive and illustrate important concepts normally covered in an undergraduate mineralogy course. In this exercise, students are guided into the American Mineralogist Crystal Structure Database to retrieve and download published crystal structure data for viewing in either the CrystalMaker or XtalDraw visualization software packages. The students are instructed on how to manipulate the structures and are asked to plot some of the crystallographic data from this study on graphs using a spreadsheet program such as Excel.

Ratajeski, Kent

21

Ab-Initio Determination of Novel Crystal Structures of the Thermoelectric Material MgAgSb  

SciTech Connect

Materials with the half-Heusler structure possess interesting electrical and magnetic properties, including potential for thermoelectric applications. MgAgSb is compositionally and structurally related to many half-Heusler materials, but has not been extensively studied. This work presents the high-temperature X-ray diffraction analysis of MgAgSb between 27 and 420 C, complemented with thermoelectric property measurements. MgAgSb is found to exist in three different structures in this temperature region, taking the half-Heusler structure at high temperatures, a Cu2Sb-related structure at intermediate temperatures, and a previously unreported tetragonal structure at room temperature. All three structures are related by a distorted Mg-Sb rocksalt-type sublattice, differing primarily in the Ag location among the available tetrahedral sites. Transition temperatures between the three phases correlate well with discontinuities in the Seebeck coefficient and electrical conductivity; the best performance occurs with the novel room temperature phase. For application of MgAgSb as a thermoelectric material, it may be desirable to develop methods to stabilize the room temperature phase at higher temperatures.

Kirkham, Melanie J [ORNL; Moreira Dos Santos, Antonio F [ORNL; Rawn, Claudia J [ORNL; Lara-Curzio, Edgar [ORNL; Sharp, Jeff W. [Marlow Industries, Inc; Thompson, Alan [Marlow Industries, Inc

2012-01-01

22

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

NASA Astrophysics Data System (ADS)

Two novel inorganic-organic hybrid materials based on an organic dye cation methylene blue (MB) and Lindqvist-type POM polyanions, [C 22H 18N 3S] 2Mo 6O 19 2DMF (1) and [C 22H 18N 3S] 2W 6O 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¯. Their crystal structures present that the layers of organic molecules and inorganic anions array alternatively, and there exist strong ?···? 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.

Nie, Shanshan; Zhang, Yaobin; Liu, Bin; Li, Zuoxi; Hu, Huaiming; Xue, Ganglin; Fu, Feng; Wang, Jiwu

2010-12-01

23

Crystal Structures as Geobarometers  

NSDL National Science Digital Library

This exercise is based on the recent formulation of a geobarometer based on the crystal structure of clinopyroxene (Nimis, 1995; 1998; 1999). This method relates structural parameters (e.g., the volumes of the unit cell and the M1 polyhedron) to the pressure at which the mineral crystallizes within basic and ultrabasic magmas. students are guided into the American Mineralogist Crystal Structure Database to retrieve and download published crystal structure data for viewing in either the CrystalMaker or Xtaldraw visualization software packages. students are instructed on how to examine the structures to determine pressure-sensitive crystallographic parameters students are then asked a series of questions related to what they learn.

Ratajeski, Kent

24

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

PubMed

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

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

2005-03-31

25

1. Understanding crystal structures: How are more complex crystal structures built up from simpler ones.  

E-print Network

the phrase, "structure-property relations", without saying the word, "structure". #12;Simple crystal1. Understanding crystal structures: How are more complex crystal structures built up from simpler ones. 2. Structure-composition-property relations in inorganic materials: Some examples of subscript

Akhmedov, Azer

26

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

SciTech Connect

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.

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

27

Materials and structures  

NASA Technical Reports Server (NTRS)

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.

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

28

Multiscale Modeling of Structurally-Graded Materials Using Discrete Dislocation Plasticity Models and Continuum Crystal Plasticity Models  

NASA Technical Reports Server (NTRS)

A multiscale modeling methodology that combines the predictive capability of discrete dislocation plasticity and the computational efficiency of continuum crystal plasticity is developed. Single crystal configurations of different grain sizes modeled with periodic boundary conditions are analyzed using discrete dislocation plasticity (DD) to obtain grain size-dependent stress-strain predictions. These relationships are mapped into crystal plasticity parameters to develop a multiscale DD/CP model for continuum level simulations. A polycrystal model of a structurally-graded microstructure is developed, analyzed and used as a benchmark for comparison between the multiscale DD/CP model and the DD predictions. The multiscale DD/CP model follows the DD predictions closely up to an initial peak stress and then follows a strain hardening path that is parallel but somewhat offset from the DD predictions. The difference is believed to be from a combination of the strain rate in the DD simulation and the inability of the DD/CP model to represent non-monotonic material response.

Saether, Erik; Hochhalter, Jacob D.; Glaessgen, Edward H.

2012-01-01

29

Crystal structure of the high-energy-density material guanylurea dipicryl-amide.  

PubMed

The title compound, 1-carbamoylguanidinium bis-(2,4,6-tri-nitro-phen-yl)amide [H2NC(=O)NHC(NH2)2](+)[N{C6H2(NO2)3-2,4,6}2](-) (= guanylurea dipicryl-amide), was prepared as dark-red block-like crystals in 70% yield by salt-metathesis reaction between guanylurea sulfate and sodium dipicryl-amide. In the solid state, the new compound builds up an array of mutually linked guanylurea cations and dipicryl-amide anions. The crystal packing is dominated by an extensive network of N-H?O hydrogen bonds, resulting in a high density of 1.795 Mg?m(-3), which makes the title compound a potential secondary explosive. PMID:25249869

Deblitz, Raik; Hrib, Cristian G; Hilfert, Liane; Edelmann, Frank T

2014-08-01

30

Structure, crystal growth, optical and mechanical studies of poly bis (thiourea) silver (I) nitrate single crystal: a new semi organic NLO material.  

PubMed

A new semi organic non linear optical polymeric crystal, bis (thiourea) silver (I) nitrate (TuAgN) with dimension 8×7×1.5 mm(3) has been successfully grown from aqueous solution by slow evaporation solution technique. Single crystal X-ray diffraction study reveals that the crystal belongs to orthorhombic system with non centrosymmetric space group C2221. The crystalline perfection of the crystal was analyzed by high resolution X-ray diffraction (HRXRD) rocking curve measurements. Functional groups present in the crystal were analyzed qualitatively by infrared and Confocal Raman spectral analysis. Effects due to coordination of thiourea with metal ions were also discussed. Optical absorption study on TuAgN crystal shows the minimum absorption in the entire UV-Vis region and the lower cut off wavelength of TuAgN is found to be 318 nm. Thermal analysis shows that the material is thermally stable up to 180°C. The mechanical strength and its parameters of the grown crystal were estimated by Vicker's microhardness test. The second harmonic generation (SHG) efficiency of the crystal was measured by Kurtz's powder technique infers that the crystal has nonlinear optical (NLO) efficiency 0.85 times that of KDP. PMID:24091346

Sivakumar, N; Kanagathara, N; Varghese, B; Bhagavannarayana, G; Gunasekaran, S; Anbalagan, G

2014-01-24

31

Structure, crystal growth, optical and mechanical studies of poly bis (thiourea) silver (I) nitrate single crystal: A new semi organic NLO material  

NASA Astrophysics Data System (ADS)

A new semi organic non linear optical polymeric crystal, bis (thiourea) silver (I) nitrate (TuAgN) with dimension 8 × 7 × 1.5 mm3 has been successfully grown from aqueous solution by slow evaporation solution technique. Single crystal X-ray diffraction study reveals that the crystal belongs to orthorhombic system with non centrosymmetric space group C2221. The crystalline perfection of the crystal was analyzed by high resolution X-ray diffraction (HRXRD) rocking curve measurements. Functional groups present in the crystal were analyzed qualitatively by infrared and Confocal Raman spectral analysis. Effects due to coordination of thiourea with metal ions were also discussed. Optical absorption study on TuAgN crystal shows the minimum absorption in the entire UV-Vis region and the lower cut off wavelength of TuAgN is found to be 318 nm. Thermal analysis shows that the material is thermally stable up to 180 °C. The mechanical strength and its parameters of the grown crystal were estimated by Vicker's microhardness test. The second harmonic generation (SHG) efficiency of the crystal was measured by Kurtz's powder technique infers that the crystal has nonlinear optical (NLO) efficiency 0.85 times that of KDP.

Sivakumar, N.; Kanagathara, N.; Varghese, B.; Bhagavannarayana, G.; Gunasekaran, S.; Anbalagan, G.

2014-01-01

32

Crystal growth, structural, optical, dielectric and thermal studies of an amino acid based organic NLO material: L-Phenylalanine L-phenylalaninium malonate  

NASA Astrophysics Data System (ADS)

Good transparent single crystals of L-phenylalanine L-phenylalaninium malonate (LPPMA) have been grown successfully by slow evaporation technique from aqueous solution. Single crystal X-ray diffractometer was utilized to measure unit cell parameter and to confirm the crystal structure. The chemical structure of compound was established by FT-NMR technique. The vibrational modes of the molecules of elucidated from FTIR spectra. Its optical behaviour has been examined by UV-vis spectral analysis, which shows the absence of absorbance in the visible region. Thermal properties of the LPPMA crystal were carried out by thermo gravimetric analysis (TGA) and differential thermal analysis (DTA) techniques, which indicate that the material does not decompose before melting. The melting point of grown crystal was observed as 180 °C by melting point apparatus. The NLO property was confirmed by the powder technique of Kurtz and Perry. The dielectric behaviour of the sample was also studied for the first time.

Prakash, M.; Geetha, D.; Lydia Caroline, M.; Ramesh, P. S.

2011-12-01

33

Simulations of Photonic Crystal and Dielectric Structures  

SciTech Connect

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.

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

2010-11-04

34

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  

NASA Astrophysics Data System (ADS)

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 mm3) 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 1H 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).

Dinakaran, Paul M.; Kalainathan, S.

2013-07-01

35

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

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

Dinakaran, Paul M; Kalainathan, S

2013-07-01

36

Breaking symmetries in ordered materials : spin polarized light transport in magnetized noncentrosymmetric 1D photonic crystals, and photonic gaps and fabrication of quasiperiodic structured materials from interference lithography  

E-print Network

Effects of breaking various symmetries on optical properties in ordered materials have been studied. Photonic crystals lacking space-inversion and time-reversal symmetries were shown to display nonreciprocal dispersion ...

Bita, Ion

2006-01-01

37

Journal of Magnetism and Magnetic Materials 267 (2003) 347356 Magnetic and structural properties and crystallization behavior  

E-print Network

-consistent magnetization analysis is presented which for the first time in FINEMET materials correlates a macroscopic rights reserved. Keywords: Macroscopic and atomistic magnetization analysis; Chemical partitioning model address: Department of Socio-Environmental Energy Science, Graduate School of Energy Science, Kyoto

McHenry, Michael E.

38

1. Innovative Relaxor-Based PiezoCrystals: Phase Diagrams, Crystal Growth, Domain Structures and Electric Properties. 2. Piezo- and Ferroelectric Materials Based on Morphotropic Phase Boundary Synthesis, Characterization and Structure - Property Relations.  

National Technical Information Service (NTIS)

This final technical report is on the research work carried out in the area of design, synthesis and characterization of novel piezo- and ferroelectric materials, especially in the form of single crystals, with a view to developing new materials resources...

Z. G. Ye

2006-01-01

39

Crystal growth, structural, optical, spectral and thermal studies of tris( L-phenylalanine) L-phenylalaninium nitrate: A new organic nonlinear optical material  

NASA Astrophysics Data System (ADS)

Tris( L-phenylalanine) L-phenylalaninium nitrate, C 9H 12NO 2+·NO 3-·3C 9H 11NO 2 (TPLPN), a new organic nonlinear optical material was grown from aqueous solution by slow evaporation solution growth at room temperature. The grown crystals were subjected to powder X-ray diffraction and single crystal X-ray diffraction studies to confirm the crystalline nature and crystal structure. The modes of vibration of different molecular groups present in TPLPN have been identified by FTIR spectral analysis. The presence of hydrogen and carbon in the grown crystal were confirmed by using proton and carbon nuclear magnetic resonance (NMR) spectral analyses. The optical transmission spectral study establishes good transmitting ability of the crystal in the entire visible region. The thermogravimetric (TG) and differential thermal analyses (DTA) were carried out to understand the thermal stability of the sample. The nonlinear optical property of the compound observed using Kurtz powder second harmonic generation test assets the suitability of the grown material for the frequency conversion of laser radiation of Nd:YAG.

Prakash, M.; Geetha, D.; Lydia Caroline, M.

2011-10-01

40

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

Microsoft Academic Search

Two novel inorganic–organic hybrid materials based on an organic dye cation methylene blue (MB) and Lindqvist-type POM polyanions, [C22H18N3S]2Mo6O19 2DMF (1) and [C22H18N3S]2W6O19 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

Shanshan Nie; Yaobin Zhang; Bin Liu; Zuoxi Li; Huaiming Hu; Ganglin Xue; Feng Fu; Jiwu Wang

2010-01-01

41

Inorganic Crystal Structure Database (ICSD)  

National Institute of Standards and Technology Data Gateway

SRD 84 FIZ/NIST Inorganic Crystal Structure Database (ICSD) (PC database for purchase)   The Inorganic Crystal Structure Database (ICSD) is produced cooperatively by the Fachinformationszentrum Karlsruhe(FIZ) and the National Institute of Standards and Technology (NIST). The ICSD is a comprehensive collection of crystal structure data of inorganic compounds containing more than 140,000 entries and covering the literature from 1915 to the present.

42

A materials informatics approach for crystal chemistry  

NASA Astrophysics Data System (ADS)

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 terms of a mathematical formula that is capable of producing each chemical member in that crystal structure. A well-established strategy to help discover new compounds -- or at least to try to develop chemical design strategies for discovery -- is to search, organize and classify homologous compounds from known data. These classification schemes are developed with the hope that they can provide sufficient insight to help us forecast with some certainty, specific new phases or compounds. Yet, while the classification schemes (over a dozen have been reported in the last 50 years) have proved to be instructive, mostly in hindsight, but they have had limited impact, if at all, on the a priori design of materials chemistry. The aim of this research project is to develop a totally new approach to the study of chemical complexity in materials science using the tools of information theory and data science, which link diverse and high dimensional data derived from physical modeling and experiments. A very large scale binary AB2 crystallographic database is used as a data platform to develop a new data mining/informatics protocol based on high dimensional recursive partitioning schemes coupled to information theoretic measures to: (1) Identify which type of structure prototype is preferred over another for a given chemistry of compound; (2) discover new classification schemes of structure/chemistry/property relationships that classical homologies do not detect and finally we; (3) Extract and organize the underlying design rules for the formation of a given structure by quantitatively assessing the influence of multidimensional electronic structure attributes. Finally some applications of this new approach are demonstrated; including new ways for linking first principles calculations to crystal structure prediction and group theory to crystal structure transition.

Kong, Chang Sun

43

On the crystal structure and compressional behavior of talc: a mineral of interest in petrology and material science  

NASA Astrophysics Data System (ADS)

The crystal structure of a natural triclinic talc (1 Tc polytype) [with composition: (Mg2.93Fe0.06)?2.99(Al0.02Si3.97)?3.99O10(OH)2.10] has been investigated by single-crystal X-ray diffraction at 223 and 170 K and by single-crystal neutron diffraction at 20 K. Both the anisotropic X-ray refinements (i.e. at 223 and 170 K) show that the two independent tetrahedra are only slightly distorted. For the two independent Mg-octahedra, the bond distances between cation-hydroxyl groups are significantly shorter than the others. The ditrigonal rotation angle of the six-membered ring of tetrahedra is modest ( ? ~ 4°). The neutron structure refinement shows that the hydrogen-bonding scheme in talc consists of one donor site and three acceptors (i.e. trifurcated configuration), all the bonds having O···O ? 3.38 Å, H···O ~ 2.8 Å, and O-H···O ~ 111-116°. The three acceptors belong to the six-membered ring of tetrahedra juxtaposed to the octahedral sheet. The vibrational regime of the proton site appears being only slightly anisotropic. The elastic behavior of talc was investigated by means of in situ synchrotron single-crystal diffraction up to 16 GPa (at room temperature) using a diamond anvil cell. No evidence of phase transition has been observed within the pressure range investigated. P- V data fit, with an isothermal third-order Birch-Murnaghan equation of state, results as follows: V 0 = 454.7(10) Å3, K T0 = 56(3) GPa, and K' = 5.4(7). The "Eulerian finite strain" versus "normalized stress" plot yields: Fe(0) = 56(2) GPa and K' = 5.3(5). The compressional behavior of talc is strongly anisotropic, as reflected by the axial compressibilities (i.e. ?( a): ?( b): ?( c) = 1.03:1:3.15) as well as by the magnitude and orientation of the unit-strain ellipsoid (with ? 1: ? 2: ? 3 = 1:1.37:3.21). A comparison between the elastic parameters of talc obtained in this study with those previously reported is carried out.

Gatta, G. Diego; Merlini, Marco; Valdrè, Giovanni; Liermann, Hanns-Peter; Nénert, Gwilherm; Rothkirch, André; Kahlenberg, Volker; Pavese, Alessandro

2013-02-01

44

Crystal Structure Lab  

NSDL National Science Digital Library

This activity is concerned with crystals, the basic building units that make up rocks and minerals. Students construct a model of the silicon-oxygen tetrahedron and discover that the smallest whole unit that could form a unique crystal is called a unit cell. They learn that a unit cell would have all the properties of a large crystal such as a diamond, but would be only molecular size (submicroscopic). If a crystal starts to form from a slowly cooling magma or from a drying up pool of salty sea water, unit cells add themselves one on top of another in order to develop the large crystals we can see and handle.

Fetcho, Ray

45

Directed Discovery of Crystal Structures  

NSDL National Science Digital Library

This contribution is modified from a published exercise "Directed Discovery of Crystal Structures Using Ball-and-Stick Models" [Mogk, 1997] . While the published exercise is based on student exploration of traditional ball-and-stick models of crystal structures, this modified version uses a similar "discovery-based" approach and the latest online crystallographic information and visualization software to teach the spatial relationships and crystal-chemical rules that govern the crystal structures of common minerals and crystalline solids. A few changes in the content have been made from the published exercise, mainly to accommodate the new digital media.

Mogk, Dave; Ratajeski, Kent

46

Crystal Structure in Nematic Emulsion  

SciTech Connect

We describe the experimental observation of a crystal structure formed by glycerol droplets suspended in a nematic liquid crystal. The structure exhibits a high density hexagonal ordering. We have experimentally observed a noticeable interaction between droplets with tangential boundary conditions. Within the scope of known models we discuss the nature of appropriate mechanisms of the interaction.

Nazarenko, V. G.; Nych, A. B.; Lev, B. I.

2001-08-13

47

Research on space structure materials  

NASA Astrophysics Data System (ADS)

An overview of the research conducted on space structure materials is presented. Major characteristics required for materials used for spacecraft structures operated in space for a long time were studied in the following aspects: (1) large specific strength and specific elasticity; (2) excellent characteristics stability; (3) excellent size stability; (4) large damping factor; and (5) excellent space environment resistance. Plastic-Metal Composite (PMC) and Metal-Metal Composite (MMC), most prosperous materials for space structures, were studied. Additionally hardened polyimide to withstand 300 C was under development as the main structural material for the H-2 Orbiting Plane (HOPE), and thermoplastic resin and liquid crystal composite were studied. MMC was deemed to be more prosperous material than PMC because of the superiority in physical properties. Joint research on radiation resistance of space structure materials was being conducted in cooperation with Takasaki Establishment of the Japan Atomic Energy Research Institute.

Yudate, Kouzou; Shibuta, Shigeto; Morino, Yoshiki

1992-08-01

48

Cyclam as a Structure-Directing Agent in the Crystallization of Aluminophosphate Open Framework Materials from Fluoride Media  

NASA Astrophysics Data System (ADS)

Two aluminofluorophosphates have been synthesized using 1,4,8,11-tetraazacyclotetradecane (cyclam) as a structure-directing agent (SDA). The two materials were synthesized hydrothermally and their structures solved by microcrystal diffraction using synchrotron radiation. In both cases, the SDA has been located crystallographically. The first material, [F, Cyclam]-AlPO-CHA, has the molecular formula Al 6P 6O 24F 2.C 10N 4H 26 and has a framework structure related to the mineral chabazite, with the cyclam molecules occluded within chabazite-like cages (space group P-1, a=9.0993(4) Å, b=9.2232(5) Å, c=9.3929(4) Å, ?=77.881(2) o, ?=87.205(1) o, ?=87.777(1) o, Z=1, w R( F2)=0.1354, R(F)=0.0487). The second material, [F, Cu-Cyclam]-AlPO-SAS, has the molecular formula Al 8P 8O 32F 2.[CuC 10N 4H 24.2H 2O] and has a framework structure closely related to STA-6 (SAS) zeolite structure type, although the usual tetragonal symmetry has been reduced to monoclinic by the presence of the fluoride ions (space group P2 1/ n, a=10.3738(4) Å, b=14.8060(5) Å, c=13.4494(5) Å, ?=90.275(1) o, Z=2, w R( F2)=0.1484, R( F)=0.0524). The cyclam is occluded as a copper complex ordered within the cages of the structure.

Wheatley, Paul S.; Morris, Russell E.

2002-09-01

49

Na/sub 4/Nb(PO/sub 4/)/sub 3/, a material with a reversible crystal-glass transformation: structural and optical comparison  

SciTech Connect

The phosphate Na/sub 4/Nb(PO/sub 4/)/sub 3/ exhibits a reversible crystal-phase change. Raman and optical investigations give evidence of the similarity between the covalent skeleton of the Nasicon-like crystalline phosphate and the network of the glass. Both types of materials contain octahedral NbO/sub 6/ groups with various Nb-O lengths. It is shown for the neodymium-doped glasses that these structural features induce a strong self concentration quenching of the Nd/sup 3 +/ emission.

El Jazouli, A.; Parent, C.; Dance, J.M.; Le Flem, G.; Hagenmuller, P.; Viala, J.C.

1988-06-01

50

Crystallization and functionality of inorganic materials  

SciTech Connect

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.

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

51

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  

NASA Astrophysics Data System (ADS)

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 blocks (whether molecules, ions, or metal atoms and ligands) with crystal periodicity and symmetry. Crystal engineering encompasses nowadays all traditional sectors of chemistry from organic to inorganic, organometallic, biological and pharmaceutical chemistry and nanotechnology. The investigation and characterization of the products of a crystal engineering experiment require the utilization of solid state techniques, including theoretical and advanced crystallography methods. Moreover, reactions between crystalline solids and/or between a crystalline solid and a vapour can be used to obtain crystalline materials, including new crystal forms, solvates and co-crystals. Indeed, crystal polymorphism, resulting from different packing arrangements of the same molecular or supramolecular entity in the crystal structure, represents a challenge to crystal makers.

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

52

Lightweight Materials & Structures  

NASA Video Gallery

The Lightweight Materials and Structures (LMS) project will mature high-payoff structures and materials technologies that have direct application to NASA’s future space exploration needs.One of the...

53

CuLi2Sn and Cu2LiSn: Characterization by single crystal XRD and structural discussion towards new anode materials for Li-ion batteries  

PubMed Central

The stannides CuLi2Sn (CSD-427095) and Cu2LiSn (CSD-427096) were synthesized by induction melting of the pure elements and annealing at 400 °C. The phases were reinvestigated by X-ray powder and single-crystal X-ray diffractometry. Within both crystal structures the ordered CuSn and Cu2Sn lattices form channels which host Cu and Li atoms at partly mixed occupied positions exhibiting extensive vacancies. For CuLi2Sn, the space group F-43m. was verified (structure type CuHg2Ti; a=6.295(2) Å; wR2(F²)=0.0355 for 78 unique reflections). The 4(c) and 4(d) positions are occupied by Cu atoms and Cu+Li atoms, respectively. For Cu2LiSn, the space group P63/mmc was confirmed (structure type InPt2Gd; a=4.3022(15) Å, c=7.618(3) Å; wR2(F²)=0.060 for 199 unique reflections). The Cu and Li atoms exhibit extensive disorder; they are distributed over the partly occupied positions 2(a), 2(b) and 4(e). Both phases seem to be interesting in terms of application of Cu–Sn alloys as anode materials for Li-ion batteries.

Fürtauer, Siegfried; Effenberger, Herta S.; Flandorfer, Hans

2014-01-01

54

Reliable and Highly Accurate Molecular Crystal Structures  

E-print Network

Dispersion-corrected DFT (DFT-D) #12;Reproduction of Crystal Structures 225 "organic only" crystal structures. B66, 544-558 #12;Reproduction of Crystal Structures 225 "organic only" crystal structures from Minimised Experimental #12;What about Wrong Structures? Unit cell free Acta Cryst. E test set No H

Magee, Joseph W.

55

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

NASA Astrophysics Data System (ADS)

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.

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

2014-08-01

56

Growth, structural, optical and mechanical studies on acid mixed glycine metal salt (GABN) crystal as potential NLO material  

NASA Astrophysics Data System (ADS)

Transparent crystals of ?-glycine with ammonium nitrate and barium nitrate (GABN) have been grown from aqueous solution by slow evaporation technique at room temperature. Crystals of size 11 × 7 × 4 mm 3 have been obtained in about 3-4 weeks time. The solubility of GABN has been determined in water. The grown crystal belongs to orthorhombic system with cell parameters a = 7.317 A.U, b = 12.154 A.U and c = 5.468 A.U with a unit cell volume 486.35 (A.U) 3. The presence of chemical components/groups has been identified by CHN, EDAX and NMR analysis. Comparative IR and Raman studies indicate a molecule with a lack of centre of symmetry. A wide transparency window useful for optoelectronic applications is indicated by the UV Studies. Using a Nd-YAG laser (1064 nm), the optical second harmonic generation (SHG) conversion efficiency of GABN is found to be 1.406 times of that of standard KDP. On exposure to light the GABN crystals are found to exhibit negative photoconductivity. I-V characteristics, SEM studies, dielectrics studies, and Vickers micro hardness measurement have been carried out.

Khandpekar, Mahendra M.; Dongare, Shailesh S.; Patil, Shirish B.; Pati, Shankar P.

2012-03-01

57

Fundamental Studies of Crystal Growth of Microporous Materials  

NASA Technical Reports Server (NTRS)

Microporous materials are framework structures with well-defined porosity, often of molecular dimensions. Zeolites contain aluminum and silicon atoms in their framework and are the most extensively studied amongst all microporous materials. Framework structures with P, Ga, Fe, Co, Zn, B, Ti and a host of other elements have also been made. Typical synthesis of microporous materials involve mixing the framework elements (or compounds, thereof) in a basic solution, followed by aging in some cases and then heating at elevated temperatures. This process is termed hydrothermal synthesis, and involves complex chemical and physical changes. Because of a limited understanding of this process, most synthesis advancements happen by a trial and error approach. There is considerable interest in understanding the synthesis process at a molecular level with the expectation that eventually new framework structures will be built by design. The basic issues in the microporous materials crystallization process include: (1) Nature of the molecular units responsible for the crystal nuclei formation; (2) Nature of the nuclei and nucleation process; (3) Growth process of the nuclei into crystal; (4) Morphological control and size of the resulting crystal; (5) Surface structure of the resulting crystals; (6) Transformation of frameworks into other frameworks or condensed structures. The NASA-funded research described in this report focuses to varying degrees on all of the above issues and has been described in several publications. Following is the presentation of the highlights of our current research program. The report is divided into five sections: (1) Fundamental aspects of the crystal growth process; (2) Morphological and Surface properties of crystals; (3) Crystal dissolution and transformations; (4) Modeling of Crystal Growth; (5) Relevant Microgravity Experiments.

Dutta, P.; George, M.; Ramachandran, N.; Schoeman, B.; Curreri, Peter A. (Technical Monitor)

2002-01-01

58

Crystal structure of triclopyr  

PubMed Central

In the title compound {systematic name: 2-[(3,5,6-tri­chloro­pyridin-2-yl)­oxy]acetic acid}, the herbicide triclopyr, C7H4Cl3NO3, the asymmetric unit comprises two independent mol­ecules in which the dihedral angles between the mean plane of the carb­oxy­lic acid group and the pyridyl ring plane are 79.3?(6) and 83.8?(5)°. In the crystal, pairs of inter­molecular O—H?O hydrogen bonds form dimers through an R 2 2(8) ring motif and are extended into chains along [100] by weak ?–? inter­actions [ring centroid separations = 3.799?(4) and 3.810?(4)?Å]. In addition, short inter­molecular Cl?Cl contacts [3.458?(2)?Å] connect the chains, yielding a two-dimensional architecture extending parallel to (020). The crystal studied was found to be non-merohedrally twinned with the minor component being 0.175?(4).

Cho, Seonghwa; Kim, Jineun; Jeon, Youngeun; Kim, Tae Ho

2014-01-01

59

Nanoscale structure intercrystalline interactions in fat crystal networks  

Microsoft Academic Search

The functional attributes of fat-structured food products such as butter, margarine, chocolate, and ice cream are strongly influenced by the structure and physical properties of an underlying fat crystal network present in the material. Fat crystal networks are arranged in a hierarchical manner with characteristic and quantifiable nano and mesoscale structures. Recent studies carried out by our group have demonstrated

Nuria C. Acevedo; Fernanda Peyronel; Alejandro G. Marangoni

2011-01-01

60

Crystal structure of anilazine  

PubMed Central

The title compound [systematic name: 4,6-di­chloro-N-(2-chloro­phen­yl)-1,3,5-triazin-2-amine], C9H5Cl3N4, is a triazine fungicide. The dihedral angle between the planes of the triazine and benzene rings is 4.04?(8)°. In the crystal, two weak C—H?N hydrogen bonds and short Cl?Cl contacts [3.4222?(4)?Å] link adjacent mol­ecules, forming two-dimensional networks parellel to the (112) plane. The planes are linked by weak inter­molecular ?–? inter­actions [3.6428?(5) and 3.6490?(5)?Å], resulting in a three-dimensional architecture.

Jeon, Youngeun; Kim, Jineun; Kang, Gihang; Kim, Tae Ho

2014-01-01

61

Crystal structure of anilazine.  

PubMed

THE TITLE COMPOUND [SYSTEMATIC NAME: 4,6-di-chloro-N-(2-chloro-phen-yl)-1,3,5-triazin-2-amine], C9H5Cl3N4, is a triazine fungicide. The dihedral angle between the planes of the triazine and benzene rings is 4.04?(8)°. In the crystal, two weak C-H?N hydrogen bonds and short Cl?Cl contacts [3.4222?(4)?Å] link adjacent mol-ecules, forming two-dimensional networks parellel to the (112) plane. The planes are linked by weak inter-molecular ?-? inter-actions [3.6428?(5) and 3.6490?(5)?Å], resulting in a three-dimensional architecture. PMID:25309255

Jeon, Youngeun; Kim, Jineun; Kang, Gihang; Kim, Tae Ho

2014-09-01

62

Teaching With Crystal Structures  

NSDL National Science Digital Library

Classifying a particle requires an understanding of the type of bonding that exists within and among the particles, which requires an understanding of atomic structure and electron configurations, which requires an understanding of the elements of periodi

Smithenry, Dennis W.

2009-09-01

63

An Example of Body-Centered Cubic Crystal Structure: The Atomium in Brussels as an Educative Tool for Introductory Materials Chemistry  

ERIC Educational Resources Information Center

When students are introduced to the ways in which atoms are arranged in crystal structures, transposing the textbook illustrations into three-dimensional structures is difficult for some of them. To facilitate this transition, this article describes an approach to the study of the structure of solids through a well-known monument, the Atomium in…

Pinto, Gabriel

2012-01-01

64

Composite structural materials  

NASA Technical Reports Server (NTRS)

Various topics relating to composite structural materials for use in aircraft structures are discussed. The mechanical properties of high performance carbon fibers, carbon fiber-epoxy interface bonds, composite fractures, residual stress in high modulus and high strength carbon fibers, fatigue in composite materials, and the mechanical properties of polymeric matrix composite laminates are among the topics discussed.

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

1985-01-01

65

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

Microsoft Academic Search

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

Michael Steiger

2005-01-01

66

Photonic Crystal Laser-Driven Accelerator Structures  

SciTech Connect

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.

Cowan, Benjamin M.

2007-08-22

67

Materials for freeform fabrication of GHz tunable dielectric photonic crystals.  

SciTech Connect

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.

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

68

Facile assembly of hybrid materials containing polyoxometalate cluster anions and organic dye cations: crystal structures and initial spectral characterization.  

PubMed

Salts of the pararosaniline dye cation and four polyoxometalate cluster anions have been isolated under both ambient and hydrothermal conditions; structural and initial spectroscopic data are consistent with significant perturbation of ion electronic states induced by charge-assisted N-H---O hydrogen bonds. PMID:18209794

Xie, Jingli; Abrahams, Brendan F; Wedd, Anthony G

2008-02-01

69

Composite structural materials  

NASA Technical Reports Server (NTRS)

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.

Loewy, R.; Wiberley, S. E.

1986-01-01

70

Crystal Structure of Neotame Anhydrate Polymorph G  

Microsoft Academic Search

Purpose. To determine the crystal structure of the neotame anhydrate polymorph G and to evaluate X-ray powder diffractometry (XRPD) with molecular modeling as an alternative method for determining the crystal structure of this conformationally flexible dipeptide.

Zedong Dong; Victor G. Young; Agam Sheth; Eric J. Munson; Steve A. Schroeder; Indra Prakash; David J. W. Grant

2002-01-01

71

Crystal Structure of Rochelle Salt  

Microsoft Academic Search

WE have succeeded in finding approximate positions for all the atoms of Rochelle salt (sodium potassium tartrate tetrahydrate) in the crystal structure. The unit cell has dimensions 11.93 A. × 14.30 A. × 6.17 A. (Z = 4), and the space group is P21212. The set of general positions expressing this symmetry is and the co-ordinates of the various atoms

C. A. Beevers; W. Hughes

1940-01-01

72

Composite structural materials  

NASA Technical Reports Server (NTRS)

The purpose of the RPI composites program is to develop advanced technology in the areas of physical properties, structural concepts and analysis, manufacturing, reliability and life prediction. Concommitant goals are to educate engineers to design and use composite materials as normal or conventional materials. A multifaceted program was instituted to achieve these objectives.

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

1978-01-01

73

American Mineralogist Crystal Structure Database  

NSDL National Science Digital Library

The American Mineralogist Crystal Structure Database website, maintained by the Mineralogical Society of America and the Mineralogical Association of Canada and sponsored by the National Science Foundation, "includes every structure published in the American Mineralogist, The Canadian Mineralogist, and the European Journal of Mineralogy." The authors are also currently adding data from Physics and Chemistry of Minerals. Users can search the data by minerals, authors, chemistry, cell parameter and symmetry, or by a simple general search. This no frills website allows users to easily find and download data.

74

The crystal structure of hopeite  

Microsoft Academic Search

The crystal structure of hopeite, Zns(POa)2.4Hro, has been solved by the Heavy Atom method from l42l graphite-monochromatized MoKa data and refined by full matrix least- squares to R = 0.026 (R. = 0.036). The structure is orthorhombic, pnma, a = 10.597(3), b : l8.3lE(8), c: 5.031(l) A, and Z: 4.Thezn atoms occur in two crystallographically distinct sites, one six-coordinated and

RooEnrcr J. Hrr; J. B. JoNes

75

A machine learning approach to crystal structure prediction  

E-print Network

This thesis develops a machine learning framework for predicting crystal structure and applies it to binary metallic alloys. As computational materials science turns a promising eye towards design, routine encounters with ...

Fischer, Christopher Carl

2007-01-01

76

Shear induced structures in crystallizing cocoa butter  

Microsoft Academic Search

Cocoa butter is the main structural component of chocolate and many cosmetics. It crystallizes in several polymorphs, called phases I to VI. We used Synchrotron X-ray diffraction to study the effect of shear on its crystallization. A previously unreported phase (phase X) was found and a crystallization path through phase IV under shear was observed. Samples were crystallized under shear

Gianfranco Mazzanti; Sarah E. Guthrie; Eric B. Sirota; Alejandro G. Marangoni; Stefan H. J. Idziak

2004-01-01

77

Predicting Polymeric Crystal Structures by Evolutionary Algorithms  

E-print Network

The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures for a given chemical composition. Here we extend this method to predict the crystal structure of polymers by performing constrained evolutionary search, where each monomeric unit is treated as one or several building blocks with fixed connectivity. This greatly reduces the search space and allows the initial structure generation with different sequences and packings using these blocks. The new constrained evolutionary algorithm is successfully tested and validated on a diverse range of experimentally known polymers, namely polyethylene (PE), polyacetylene (PA), poly(glycolic acid) (PGA), poly(vinyl chloride) (PVC), poly(oxymethylene) (POM), poly(phenylene oxide) (PPO), and poly (p-phenylene sulfide) (PPS). By fixing the orientation of polymeric chains, this method can be further extended to predict all polymorphs of poly(vinylidene fluoride) (PVDF), and the complex linear polymer crystals, such as nylon-6 and cellulose. The excellent agreement between predicted crystal structures and experimentally known structures assures a major role of this approach in the efficient design of the future polymeric materials.

Qiang Zhu; Vinit Sharma; Artem R Oganov; Rampi Ramprasad

2014-06-05

78

Preparation of porous polymer materials for bulky liquid crystal devices  

NASA Astrophysics Data System (ADS)

Polymer dispersed liquid crystal (PDLC) type of liquid crystal (LC) cell structure is investigated to attain extremely large size LC layer for the millimeter waves (MMW) and/or terahertz (THz) LC device applications. It is known that the porous PMMA material (PMMA monolith) is easy to fabricate from the PMMA ethanol/water solution, and we try to use the monolith as a polymer matrix of the PDLC type LC devices. It may be possible to make arbitrary bulky structure by using suitable container for the initial solution such as Fresnel zone shape, grating shape and so on, where the thickness of the LC layer can be several millimeters.

Nose, T.; Ito, T.; Watanabe, T.; Ito, K.; Yanagihara, S.; Ito, R.; Honma, M.

2012-03-01

79

Three-Dimensional Photonic Crystal Laser-Driven Accelerator Structures  

SciTech Connect

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.

Cowan, B.; /SLAC

2006-09-07

80

Liquid Crystal Materials & DevicesLiquid Crystal Materials & Devices 10:3012:15 PM, CREOL A214  

E-print Network

1 Liquid Crystal Materials & DevicesLiquid Crystal Materials & Devices 10:3012:15 PM, CREOL A214: SyllabusOSE 6315: Syllabus #12;2 Contents Contents Ch.1: Liquid crystal materials Ch.2: Physical properties Ch.3: Optical properties Ch.4: Electrooptic properties Ch.5: Dynamics of liquid crystals Ch.6

Van Stryland, Eric

81

Hybrid Biomimetic Materials: In different studies I encompass aspects of the structured interfaces of hybrid materials.  

E-print Network

Hybrid Biomimetic Materials: In different studies I encompass aspects of the structured interfaces? According to our present interpretation, the mechanism is substantially different from epitaxial crystal

Vardi, Amichay

82

Structural Materials: 95. Concrete  

SciTech Connect

Nuclear power plant concrete structures and their materials of construction are described, and their operating experience noted. Aging and environmental factors that can affect the durability of the concrete structures are identified. Basic components of a program to manage aging of these structures are identified and described. Application of structural reliability theory to devise uniform risk-based criteria by which existing facilities can be evaluated to achieve a desired performance level when subjected to uncertain demands and to quantify the effects of degradation is outlined. Finally, several areas are identified where additional research is desired.

Naus, Dan J [ORNL

2012-01-01

83

Fabrication of metallodielectric materials for photonic crystals  

NASA Astrophysics Data System (ADS)

Two-photon absorption is used to prepare patterning in three-dimensions. This is achieved by focusing high power sub-pico second laser pulses (800 nm, 120 fs) within the materials and at the focal volume, the intensity is sufficiently high (˜1 TW/cm2) to induce two-photon absorption. The purpose of forming three-dimensional patterns within a dielectric matrix is to fabricate metallodielectric structures for photonic crystals. The interactions of laser pulses with materials including commercial photographic media, silver-doped sol-gel materials and silver phosphate glass are investigated and the mechanisms for image formation are identified. Photographic media have commonly been exposed by a single-photon absorption mechanism. We determine the conditions for exposures by direct two-photon absorption. The commercial film has a threshold fluence and an intensity of 0.0008 J/cm2 and 0.0066 TW/cm2, respectively, well below the optical damage threshold. Silver-doped sol-gel materials are prepared using either a cosynthesis method or a solvent exchange approach, Upon laser irradiation, the silver-doped gels produce patterned images that consist of silver colloids (<30 nm). The threshold fluences for producing images are 0.167 J/cm2·pulse for samples derived from cosynthesis and 0.668 J/cm2·pulse for samples derived from the solvent exchange approach. A development treatment is investigated to preferentially enhance the darkness of the laser-patterned image. The development is achieved by a thermal treatment of patterned gels in a AgClO4 aqueous solution at temperature of 60 ˜ 80°C. A subsequent fixing step involves solvent exchange to wash out the unreacted silver solution. The approach is analogous to conventional photography in that exposure, development and fixing processes are used to produce a 3D image. Silver phosphate glass (20Ag2O-12.5Al2O3-67.5P 2O5) is used to prepare two-dimensional silver patterns on the glass surface. The threshold fluence for producing the image is 2.5 J/cm 2·pulse which indicates that a laser damage mechanism is responsible in the image formation. Development treatments are performed under a reducing atmosphere (4%H2-96%N2) at temperatures of 200 ˜ 300°C. The laser-induced image develops significant contrast to that of the background such that the average Ag:P ratio is approximately 1 inside the laser-induced image while the Ag:P ratio for the background is 0.3.

Wu, Pu-Wei

84

Composite structural materials  

NASA Technical Reports Server (NTRS)

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.

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

1979-01-01

85

Making Matter: The atomic structure of materials  

NSDL National Science Digital Library

This site offers information as well as 3D images (gif and vrml) of the structures of inorganic materials (such as salt) in the Inorganic Crystal Structure Database. Sections included at the site are Close Packing, Compounds, Bonding, and Gems & Minerals, among others.

Hewat, Alan

2003-10-10

86

Crystal structure of lignin peroxidase  

SciTech Connect

The crystal structure of lignin peroxidase (LiP) from the basidiomycete Phanerochaete chrysosporium has been determined to 2.6 [Angstrom] resolution by using multiple isomorphous replacement methods and simulated annealing refinement. Of the 343 residues, residues 3-335 have been accounted for in the electron density map, including four disulfide bonds. The overall three-dimensional structure is very similar to the only other peroxidase in this group for which a high-resolution crystal structure is available, cytochrome c peroxidase, despite the fact that the sequence identity is only [approx]20%, LiP has four disulfide bonds, while cytochrome c peroxidase has none, and Lip is larger (343 vs. 294 residues). The basic helical fold and connectivity defined by 11 helical segments with the heme sandwiched between the distal and proximal helices found in cytochrome c peroxidase is maintained in LiP. Both enzymes have a histidine as a proximal heme ligand, which is hydrogen bonded to a buried aspartic acid side chain. The distal or peroxide binding pocket also is similar, including the distal arginine and histidine. The most striking difference is that, whereas cytochrome c peroxidase has tryptophans contacting the distal and proximal heme surfaces, LiP has phenylalanines. This in part explains why, in the reaction with peroxides, cytochrome c peroxidase forms an amino acid-centered free radical, whereas LiP forms a porphyrin [pi] cation radical. 42 refs., 4 figs., 2 tabs.

Edwards, S.L. (Center for Advanced Research in Biotechnology, Rockville, MD (United States) National Institutes of Health, Bethesda, MD (United States)); Raag, R. (Center for Advanced Research in Biotechnology, Rockville, MD (United States)); Wariishi, Hiroyuki; Gold, M.H. (Oregon Graduate Institute of Science and Technology, Beaverton (United States)); Poulos, T.L. (Center for Advanced Reseaarch in Biotechnology, Rockville, MD (United States) Univ. of California, Irvine (United States))

1993-01-15

87

American Mineralogist Crystal Structure Database  

NSDL National Science Digital Library

This database includes the crystal structure for every mineral published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics, and Chemistry of Minerals. Data is now being imported from Acta Crystallographica as well. The database is maintained under the care of the Mineralogical Society of America and the Mineralogical Association of Canada. The data can be displayed or downloaded and are searchable by mineral, author, mineral chemistry, unit cell parameters and symmetry, diffraction pattern, or a general search. Links are provided to additional information and to crystallographic software.

88

Composite Structural Materials  

NASA Technical Reports Server (NTRS)

The development and application of filamentary composite materials, is considered. Such interest is based on the possibility of using relatively brittle materials with high modulus, high strength, but low density in composites with good durability and high tolerance to damage. Fiber reinforced composite materials of this kind offer substantially improved performance and potentially lower costs for aerospace hardware. Much progress has been made since the initial developments in the mid 1960's. There were only limited applied to the primary structure of operational vehicles, mainly as aircrafts.

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

1984-01-01

89

The structural consequences of calcium crystal deposition.  

PubMed

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

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

2014-05-01

90

Spectroscopic, thermal and structural studies on manganous malate crystals  

SciTech Connect

Prismatic crystals of manganous malate have been prepared by controlled ionic diffusion in hydrosilica gel. The structure was elucidated using single crystal X-ray diffraction. The crystals are orthorhombic with space group Pbca. Vibrations of the functional groups were identified by the FTIR spectrum. Thermogravimetric and differential thermal analyses (TG-DTA) were carried out to explore the thermal decomposition pattern of the material. Structural information derived from FTIR and TG-DTA studies is in conformity with the single crystal XRD data.

Thomas, J., E-mail: smartlabindia@gmail.com; Lincy, A., E-mail: lincymaria@gmail.com; Mahalakshmi, V.; Saban, K. V. [Smart Materials Analytic Research and Technology (SMART), Department of Physics, St. Berchmans College (India)] [Smart Materials Analytic Research and Technology (SMART), Department of Physics, St. Berchmans College (India)

2013-01-15

91

Materials and structures technology  

NASA Technical Reports Server (NTRS)

Materials and structures performance limitations, particularly for the hot section of the engine in which these limitations limit the life of components, are considered. Failure modes for components such as blades, vanes, and combustors and how they are affected by the environment for such components are discussed. Methods used to improve the materials used for such components are: (1) application of directional structures to turbine components for high strength at high temperatures; (2) improved coatings to increase oxidation and corrosion resistance; (3) increase strength and stiffness with reduced weight by applying higher specific properties of composite materials; and (4) cost effective processing such as near net shape powder methods applied to disks. Life prediction techniques developed to predict component life accurately in advance of service and progress in improving the intermediate and cold section components of turbine engines are covered.

Signorelli, R. A.; Glasgow, T. K.; Halford, G. R.; Levine, S. R.

1979-01-01

92

Predicting polymeric crystal structures by evolutionary algorithms.  

PubMed

The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures. Here we extend this method to predict the crystal structure of polymers by constrained evolutionary search, where each monomeric unit is treated as a building block with fixed connectivity. This greatly reduces the search space and allows the initial structure generation with different sequences and packings of these blocks. The new constrained evolutionary algorithm is successfully tested and validated on a diverse range of experimentally known polymers, namely, polyethylene, polyacetylene, poly(glycolic acid), poly(vinyl chloride), poly(oxymethylene), poly(phenylene oxide), and poly (p-phenylene sulfide). By fixing the orientation of polymeric chains, this method can be further extended to predict the structures of complex linear polymers, such as all polymorphs of poly(vinylidene fluoride), nylon-6 and cellulose. The excellent agreement between predicted crystal structures and experimentally known structures assures a major role of this approach in the efficient design of the future polymeric materials. PMID:25338876

Zhu, Qiang; Sharma, Vinit; Oganov, Artem R; Ramprasad, Ramamurthy

2014-10-21

93

Characterization of liquid crystal structure using freely suspended films  

NASA Astrophysics Data System (ADS)

The exact structure that the molecules within many liquid phases adapt is a significant question that still requires clarification. Several procedures are available to elucidate this problem. Among them, the forming of freely suspended liquid crystal films is a powerful method to reveal the structure of the liquid crystal phases. Ultra-thin freely suspended films of smectic liquid crystals are layers of 2-dimensional fluids. Because the interaction between the layers is relatively weak, each layer can be approximated by a 2D model. The 2D c-directors, (projections of the average molecular long axis onto the film plane), studied under depolarized reflected light microscopy, (DRLM), give valuable information about the azimuthal orientation of the molecules. This azimuthal orientation is ordered from layer to layer defining the symmetry of each liquid crystal phase. By including the consideration that the symmetry of the freely suspended liquid crystal films are broken at the liquid crystal-air interfaces, the bulk phase can be characterized. In attempting to explain some novel liquid crystal phase structures, firstly I studied the textures appearing in their freely suspended films in terms of their optical bire-fringence. In one bent core molecular material, the ground state was determined to be a defect rich phase with a modulated polarization splay structure. In another, a T-shaped bolaamphiphile molecule, there exists a phase with 2-dimensional smectic order. These two materials exhibited complicated structures that rarely appear in liquid crystals. Secondly, I present the study of laser reflectivity measurements in connection with the symmetry properties of the films. The phase of one symmetrical bent-core molecular material was found to possess C1, (symmetric only under identity), and Ci, (symmetric under inversion), symmetries. This triclinic order, (C1 and Ci symmetries), was demonstrated for the first time to exist in fluid smectic layers. Lastly I address the influence of spontaneous polarization on topological defect structures in freely suspended films of chiral and achiral liquid crystal materials.

Chattham, Nattaporn

94

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

E-print Network

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

Paris-Sud XI, Université de

95

Beyond crystals: the dialectic of materials and information.  

PubMed

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

Cartwright, Julyan H E; Mackay, Alan L

2012-06-28

96

Beyond crystals: the dialectic of materials and information  

PubMed Central

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

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

2012-01-01

97

Artificially structured magnetic materials  

SciTech Connect

This document reports the progress made during the first six months of the current three-year DOE grant on Artificially Structured Magnetic Materials.'' However, because some of the results of our previous three-year DOE grant on Artificially Structured Superconductors'' continue to emerge, both topics are addressed in this Progress Report. This report describes progress with DOE funding during the current calendar year; description of the research to be conducted during the remaining six months of the current grant year; a description of the status of the graduate students working on this research; lists of the invited talks, seminars and colloquia, of other recognition of our research, and of the publications crediting DOE sponsorship; and a summary of current and pending federal support. Since the research proposed to be conducted during the next 2 1/2 years is described in detail in our DOE proposal, it is only briefly reviewed here.

Falco, C.M.

1990-09-28

98

Crystal structure of prethrombin-1  

SciTech Connect

Prothrombin is the zymogen precursor of the clotting enzyme thrombin, which is generated by two sequential cleavages at R271 and R320 by the prothrombinase complex. The structure of prothrombin is currently unknown. Prethrombin-1 differs from prothrombin for the absence of 155 residues in the N-terminal domain and is composed of a single polypeptide chain containing fragment 2 (residues 156-271), A chain (residues 272-320), and B chain (residues 321-579). The X-ray crystal structure of prethrombin-1 solved at 2.2-{angstrom} resolution shows an overall conformation significantly different (rmsd = 3.6 {angstrom}) from that of its active form meizothrombin desF1 carrying a cleavage at R320. Fragment 2 is rotated around the y axis by 29{sup o} and makes only few contacts with the B chain. In the B chain, the oxyanion hole is disrupted due to absence of the I16-D194 ion pair and the Na{sup +} binding site and adjacent primary specificity pocket are highly perturbed. A remarkable feature of the structure is that the autolysis loop assumes a helical conformation enabling W148 and W215, located 17 {angstrom} apart in meizothrombin desF1, to come within 3.3 {angstrom} of each other and completely occlude access to the active site. These findings suggest that the zymogen form of thrombin possesses conformational plasticity comparable to that of the mature enzyme and have significant implications for the mechanism of prothrombin activation and the zymogen {yields} protease conversion in trypsin-like proteases.

Chen, Zhiwei; Pelc, Leslie A.; Di Cera, Enrico (St. Louis-MED)

2010-11-15

99

The Materials in Your New TV: The Liquid Crystal Display  

NSDL National Science Digital Library

This module introduces the liquid crystal display, including glass substrates, electronics and liquid crystals. Learning objectives include explaining the components of the LCD system, describing the process of making LCD glass, illustrating a typical glassy structure, defining a liquid crystal, and discussing the applications of liquid crystal displays. The lesson requires one class period.

Stoebe, Thomas G.; Weeks, Margaret D.

2011-09-20

100

Phase-Field Crystal Modeling of Polycrystalline Materials  

NASA Astrophysics Data System (ADS)

In this thesis, we use and further develop the phase-field crystal (PFC) method derived from classical density functional theory to investigate polycyrstalline materials. The PFC method resolves atomistic scale processes by tracking the evolution of the local time averaged crystal density field, thereby naturally describing dislocations and grian boundaries (GBs), but with a phenomenological incorporation of vacancy diffusion that accesses long diffusive time scales beyond the reach of MD simulations. We use the PFC method to investigate two technologically important classes of polycrystalline materials whose properties are strongly influenced by GB equilibrium and non-equilibrium properties. The first are structural polycyrstalline materials such as nickel based superalloys used for turbine blades. Those alloys can develop large defects known as "hot tears'' due to the lack of complete crystal cohesion and strain localization during the late stages of solidification. We investigate the equilibrium structure of symmetric tilt GBs at high homologous temperatures and identify a wide range of misorientation that leads to the formation of nanometer-thick intergranular films with liquid like properties. The phase transition character of this "GB premelting'' phenomenon is investigated through the quantitative computation of a disjoining thermodynamic potential in both pure materials and alloys, using body-centered-cubic Fe as a model system. The analysis of this potential sheds light on the physical origin of attractive and repulsive forces that promote and suppress crystal cohesion, respectively, and are found to be strongly affected by solute addition. Our equilibrium studies also reveal the existence of novel structural transitions of low angle GBs driven by the pairing of dislocations with both screw and edge character. Non-equilibrium PFC simulations in turn characterize the response of GBs to an applied shear stress, showing that intergranular liquid-like films promote GB sliding and strain localization underlying hot tearing. The second class of polycrystalline materials investigated are nanocrystalline materials with a grain size less than a few hundred nanometers. Those materials exhibit desirable properties that include high strength and corrosion resistance. In order to understand basic mechanisms that control the thermal and mechanical stability of nanocrystalline materials, we investigate the stress-driven motion of GBs over a complete range of GB bicrystallography, which includes asymmetrical tilt boundaries with non-vanishing misorientation and inclination angles. We show that asymmetrical GBs exhibit coupled motion to a shear stress parallel to the GB plane and identify a wealth of different dislocation mechanisms mediated by glide, climb, and dislocation reactions, which underlie this coupled motion. We also show that asymmetrical GBs exhibit sliding due to the existence of discontinuous transitions between different coupling modes. Importantly, unlike sliding of symmetrical GBs promoted by GB premelting, sliding of asymmetrical GBs can exist at low temperature, thereby providing an important mechanism for the stress-driven evolution of nanocrystalline structures. In addition to the above studies of polycrystalline materials, we also use the PFC method as a theoretical framework for investigating the grain coarsening dynamics of polycrystalline structures in a broad class of systems that form crystal lattices through self-organization or self-assembly, including driven non-equilibrium systems, modulated phases of macromolecular systems such as diblock copolymers, and colloidal crystals. Our studies reveal that grain growth in those systems is governed by an entirely different dissipation mechanism than in polycrystalline materials. While the rate of curvature-driven grain growth in polycrystalline materials is well-known to be limited by interface dissipation, we find that bulk dissipation associated with lattice translation dramatically slows down grain coarsening in self- organized or assembled la

Adland, Ari Joel

101

Polymer Stabilized Liquid Crystals: Materials, Physics and Applications  

NASA Astrophysics Data System (ADS)

Polymer dispersed liquid crystal (PDLC) are a novel class of optical composite materials. They offer varied range of applications in optical devices as device materials. The polymer stabilized liquid crystals (PSLC), have improved upon some of the device characteristics. The presence of a polymer network formed at low polymer concentrations provides similar advantages in enhancing the stability of the structure, aiding the re-orientation of liquid crystal director to the desired stable configuration, reducing the switching time, and improving the optical contrast in the devices. Electro-optic switching behavior with variation in voltage and temperature is studied for application in switchable display devices. The color response (RGB) of textures is calibrated against temperature by suitable polynomial fitting. The variation in R, G and B intensities of PSLC film with temperature is used to determine hue, saturation and intensity corresponds to HSI model. We shall present interesting results on these materials and discuss how performance of devices can be improved by tailoring some functional groups in polymer networks to control some physical parameters.

Kumar, Rishi; Raina, K. K.

2011-12-01

102

A promising nonlinear optical material in the Mid-IR region: new results on synthesis, crystal structure and properties of noncentrosymmetric ?-HgBrCl.  

PubMed

This paper reports, for the first time, the nonlinear optical property of ?-HgBrCl, which was synthesized by a reaction of Hg2Cl2 and Br2 in EtOH. This reaction also gave ?-HgBrCl. And the single crystal structures of both ?- and ?-HgBrCl are presented and compared. ?-HgBrCl shows phase-matchable powder second harmonic generation (SHG) effect of about 2 times that of KH2PO4 (KDP). Its absorption edge in UV-vis spectrum locates at 366 nm, implying a wide band gap and therefore higher laser damage threshold. It also exhibits a relatively wide transparent window (from 0.4 to 20 ?m) and relatively good thermal stability. PMID:23695292

Dang, Yangyang; Meng, Xianggao; Jiang, Kui; Zhong, Cheng; Chen, Xingguo; Qin, Jingui

2013-07-21

103

Introduction to Crystal Structure: Bond Strength  

NSDL National Science Digital Library

This exercise is designed to familiarize students with some basic crystal structures The exercise helps students fully understand the nature and significance of ionic bonds and Pauling's second rule It also builds a bit on Pauling's first rule (radius ratio principle) It is one of several related activities, all of which are intended to help students understand the nature of ionic crystals

Perkins, Dexter

104

Crystal growth, structure analysis and characterisation of 2 - (1, 3 - dioxoisoindolin - 2 - yl) acetic acid single crystal  

NASA Astrophysics Data System (ADS)

Single crystal of dielectric material 2 - (1, 3 - dioxoisoindolin - 2 - yl) acetic acid has been grown by slow evaporation solution growth method. The grown crystal was harvested in 25 days. The crystal structure was analyzed by Single crystal X - ray diffraction. UV-vis-NIR analysis was performed to examine the optical property of the grown crystal. The thermal property of the grown crystal was studied by thermogravimetric analysis (TGA) and differential thermal analysis (DTA). The dielectric measurements were carried out and the dielectric constant was calculated and plotted at all frequencies.

Sankari, R. Siva; Perumal, Rajesh Narayana

2014-04-01

105

One-dimensional inorganic-organic hybrid material [Cu(En) 2 ] 2 H 2 [{Cu(En) 2 } 2 (H 2 W 12 O 42 )] · 6.5H 2 O: Hydrothermal syntheses and crystal structure  

Microsoft Academic Search

A novel inorganic-organic hybrid material, [Cu(En)2]2H2[{Cu(En)2}2(H2W12O42)] · 6.5H2O (I) based on polyoxotungstates and Cu2+ ions, has been successfully synthesized under hydrothermal conditions and structurally characterized by single-crystal X-ray\\u000a diffraction, IR spectra, and TG analysis. Structural analysis indicates that the structure consists of a one-dimensional structure\\u000a constructed from the polyoxoanion [H2W12O42]10? bridged by {Cu(En)2}2+ groups. Each [H2W12O42]10? cluster in the polymeric

Y. Yuan; Q. S. Wang; S. M. Wang

2011-01-01

106

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

NASA Astrophysics Data System (ADS)

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.

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

2014-09-01

107

ICSD Web: the Inorganic Crystal Structure Database  

NSDL National Science Digital Library

This site contains a free demonstration version of the Inorganic Crystal Structure Database. This database contains a 3325 structure subset of the 76,480 inorganic structures as of 2004. The demo version can be queried and accessed by a web-interface which allows multiple methods of searching, and the resulting crystal structures can then be viewed online (with the CHIME plug-in) or downloaded for viewing with other visualization software. Also included on the site are updates of bug fixes, conditions of use and prices, tips for displaying the structures, a gallery of images, a flash movie, and instructions for installing a ICSD server.

Alan, Hewat

108

Crystal structure of ScB/sub 12/  

SciTech Connect

The crystal structure of scandium dodecaboride was determined. The research material was a single crystal derived from an ingot obtained by fusion of metallic Sc and finely crystalline boron in an electric-arc furnace (Ar atmosphere). We used Laue, rotation, and inverse-lattice photography methods. The data confirmed that ScB/sub 12/ has a face-centered cubic structure. The investigation showed that with regard to the composition and structure of the resulting borides Sc exhibits complete analogy with Zr and is less similar to yttrium-group rare earth metals, for which the formation of tetraborides and hexaborides is characteristic.

Bruskov, V.A.; Zavalii, L.V.; Kuz'ma, Yu.B.

1988-08-01

109

Method of making macrocrystalline or single crystal semiconductor material  

NASA Technical Reports Server (NTRS)

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.

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

1986-01-01

110

Progress in Crystal Growth & Characterization of Materials 2007 Raman Spectroscopy of Nanomaterials: How Spectra  

E-print Network

: pigments for the cosmetic industry (metal-oxides), fluorescent markers (quantum dots), photonic crystals for describing nano-sized crystals and bulk homogeneous materials with a structural disorder at the nanoscale nanomaterials; B1 nanotubes; B1 oxides; B2 Semiconductors; B2 carbon; B2 glass hal-00120432,version1-14Dec2006

Paris-Sud XI, Université de

111

Liquid crystal light valve structures  

NASA Technical Reports Server (NTRS)

An improved photosensor film and liquid crystal light valves embodying said film is provided. The photosensor film and liquid crystal light valve is characterized by a significant lower image retention time while maintaining acceptable photosensitivity. The photosensor film is produced by sputter depositing CdS onto an ITO substrate in an atmosphere of argon/H2S gas while maintaining the substrate at a temperature in the range of about 130 C to about 200 C and while introducing nitrogen gas into the system to the extent of not more than about 1% of plasma mixture. Following sputter deposition of the CdS, the film is annealed in an inert gas at temperatures ranging from about 300 C to about 425 C.

Koda, N. J. (inventor)

1985-01-01

112

Natural photonic crystals: formation, structure, function  

NASA Astrophysics Data System (ADS)

The structure and properties of natural photonic crystals are discussed using the colored scales of the beetle Lamprocyphus augustus as an example. While the exact mechanism behind the formation of these biopolymeric photonic structures has yet to be fully explored, similarities of these structures to intracellular cubic membrane architectures are introduced. Some crucial parameters behind the formation of cubic membranes are discussed. Using these insights, intracellular cubic membrane structures are transformed into an extracellular environment.

Bartl, Michael H.; Dahlby, Michael R.; Barrows, Frank P.; Richens, Zachary J.; Terooatea, Tommy; Jorgensen, Matthew R.

2012-03-01

113

Composite structural materials  

NASA Technical Reports Server (NTRS)

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.

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

1979-01-01

114

Solubility of Structurally Complicated Materials: II. Bone  

NASA Astrophysics Data System (ADS)

Bone is a structurally complex material, formed of both organic and inorganic chemicals. The organic compounds constitute mostly collagen and other proteins. The inorganic or bone mineral components constitute predominantly calcium, phosphate, carbonate, and a host of minor ingredients. The mineralized bone is composed of crystals which are closely associated with a protein of which collagen is an acidic polysaccharide material. This association is very close and the protein integrates into the crystalline structure. The mineralization involves the deposition of relatively insoluble crystals on an organic framework. The solubility process takes place when the outermost ions in the crystal lattice breakaway from the surface and become separated from the crystal. This is characteristic for ions dissolving in water or aqueous solutions at the specified temperature. The magnitude of solubility is temperature and pH dependent. Bone is sparingly soluble in most solvents. Enamel is less soluble than bone and fluoroapatite is the least soluble of all apatites in acid buffers. Collagen is less soluble in neutral salt solution than in dilute acid solutions at ambient temperatures. The solubility of collagens in solvents gradually decreases with increasing age of the bone samples.

Horvath, Ari L.

2006-12-01

115

Crystal structure and electronic structure of CePt2In7.  

PubMed

We report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt-In stacking along the c-direction in this layered material than was previously reported. In addition, all of the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of the material and the atomic disorder present in the previous structural model. The Ce-Pt distance and coordination is typical of that seen in all other reported CenMmIn3n+2?m compounds. Our band structure calculations based on the correct structure reveal three bands at the Fermi level that are more 3D than those previously proposed, and density functional theory (DFT) calculations show that the new structure has a significantly lower energy. PMID:25211386

Klimczuk, T; Walter, O; Müchler, L; Krizan, J W; Kinnart, F; Cava, R J

2014-10-01

116

Crystal structure and electronic structure of CePt2In7  

NASA Astrophysics Data System (ADS)

We report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt-In stacking along the c-direction in this layered material than was previously reported. In addition, all of the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of the material and the atomic disorder present in the previous structural model. The Ce-Pt distance and coordination is typical of that seen in all other reported CenMmIn3n+2?m compounds. Our band structure calculations based on the correct structure reveal three bands at the Fermi level that are more 3D than those previously proposed, and density functional theory (DFT) calculations show that the new structure has a significantly lower energy.

Klimczuk, T.; Walter, O.; Müchler, L.; Krizan, J. W.; Kinnart, F.; Cava, R. J.

2014-10-01

117

Microscopic characterization of defect structure in RDX crystals.  

PubMed

Three batches of the commercial energetic material RDX, as received from various production locations and differing in sensitivity towards shock initiation, have been characterized with different microscopic techniques in order to visualize the defect content in these crystals. The RDX crystals are embedded in an epoxy matrix and cross-sectioned. By a treatment of grinding and polishing of the crystals, the internal defect structure of a multitude of energetic crystals can be visualized using optical microscopy, scanning electron microscopy and confocal scanning laser microscopy. Earlier optical micrographs of the same crystals immersed in a refractive index matched liquid could visualize internal defects, only not in the required detail. The combination of different microscopic techniques allows for a better characterization of the internal defects, down to inclusions of approximately 0.5 ?m in size. The defect structure can be correlated to the sensitivity towards a high-amplitude shock wave of the RDX crystals embedded in a polymer bonded explosive. The obtained experimental results comprise details on the size, type and quantity of the defects. These details should provide modellers with relevant and realistic information for modelling defects in energetic materials and their effect on the initiation and propagation of shock waves in PBX formulations. PMID:24117989

Bouma, R H B; Duvalois, W; Van der Heijden, A E D M

2013-12-01

118

Structural, thermal and optical characterization of a Schiff base as a new organic material for nonlinear optical crystals and films with reversible noncentrosymmetry  

NASA Astrophysics Data System (ADS)

Macroscopic single crystals of (E)-5-(diethylamino)-2-((3,5-dinitrophenylimino)methyl)phenol ( DNP) were obtained from slow cooling of chloroform or dichlorometane saturated solutions at controlled temperature. X-ray diffraction analysis showed that this compound crystallizes in a noncentrosymmetric space group ( P212121). Thermal analysis was performed and indicated that the crystals are stable until 260 °C. Second-order nonlinear optical properties of DNP were experimentally investigated in solution through EFISH technique and in solid state through the Kurtz-Perry powder technique. Crystals of compound DNP exhibited a second-harmonic signals 39 times larger than of the technologically useful potassium dihydrogenphosphate (KDP) under excitation at infrared wavelengths. In addition, the second-order nonlinear optical properties of DNP were also studied at visible wavelengths through the photorefractive effect and applied to demonstrate dynamic holographic reconstruction.

Rodríguez, Mario; Ramos-Ortíz, Gabriel; Maldonado, José Luis; Herrera-Ambriz, Víctor M.; Domínguez, Oscar; Santillan, Rosa; Farfán, Norberto; Nakatani, Keitaro

2011-09-01

119

Liquid Crystals and Spatial Light Modulator Materials,  

National Technical Information Service (NTIS)

Ferroelectric liquid crystal (FLC) compounds are investigated for use in optical parallel processing. Spatial light modulators using the smectic C phase FLC's show better contrast ratio, faster switching speeds, and lower cost than twisted nematic liquid ...

L. A. Pagano-Stauffer, K. M. Johnson, N. Clark, M. Handschy

1986-01-01

120

Synthesis, X-ray crystal structures, and gas sorption properties of pillared square grid nets based on paddle-wheel motifs: implications for hydrogen storage in porous materials.  

PubMed

A systematic modulation of organic ligands connecting dinuclear paddle-wheel motifs leads to a series of isomorphous metal-organic porous materials that have a three-dimensional connectivity and interconnected pores. Aromatic dicarboxylates such as 1,4-benzenedicarboxylate (1,4-bdc), tetramethylterephthalate (tmbdc), 1,4-naphthalenedicarboxylate (1,4-ndc), tetrafluoroterephthalate (tfbdc), or 2,6-naphthalenedicarboxylate (2,6-ndc) are linear linkers that form two-dimensional layers, and diamine ligands, 4-diazabicyclo[2.2.2]octane (dabco) or 4,4'-dipyridyl (bpy), coordinate at both sides of Zn(2) paddle-wheel units to bridge the layers vertically. The resulting open frameworks [Zn(2)(1,4-bdc)(2)(dabco)] (1), [Zn(2)(1,4-bdc)(tmbdc)(dabco)] (2), [Zn(2)(tmbdc)(2)(dabco)] (3), [Zn(2)(1,4-ndc)(2)(dabco)] (4), [Zn(2)(tfbdc)(2)(dabco)] (5), and [Zn(2)(tmbdc)(2)(bpy)] (8) possess varying size of pores and free apertures originating from the side groups of the 1,4-bdc derivatives. [Zn(2)(1,4-bdc)(2)(bpy)] (6) and [Zn(2)(2,6-ndc)(2)(bpy)] (7) have two- and threefold interpenetrating structures, respectively. The non-interpenetrating frameworks (1-5 and 8) possess surface areas in the range of 1450-2090 m(2)g(-1) and hydrogen sorption capacities of 1.7-2.1 wt % at 78 K and 1 atm. A detailed analysis of the sorption data in conjunction with structural similarities and differences concludes that porous materials with straight channels and large openings do not perform better than those with wavy channels and small openings in terms of hydrogen storage through physisorption. PMID:15761853

Chun, Hyungphil; Dybtsev, Danil N; Kim, Hyunuk; Kim, Kimoon

2005-06-01

121

Composite structural materials  

NASA Technical Reports Server (NTRS)

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.

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

1981-01-01

122

Building Crystal Structure Ball Models Using Pre-Drilled Templates: Sheet Structures, Tridymite, and Cristobalite  

NSDL National Science Digital Library

This activity involves building crystal structure ball models in order to strengthen students' understanding of crystalline order, relative atomic size, atomic coordination, crystal chemistry, and crystal symmetry.

Hollocher, Kurt

123

Synthesis and crystal structure of maleopimaric acid.  

PubMed

The title compound maleopimaric acid was synthesized by a Diels-Alder reaction between maleic anhydride and Pinus elliottii engelm oleoresin at room temperature and it was characterized by single crystal X-ray diffraction. The white crystals crystallized in the orthorhombic system, space group P2(12121) with cell dimensions: a = 7.6960 (15) A, b = 11.851 (2) A, c = 24.577 (5) A, alpha = 90 degrees, beta = 90 degrees, gamma = 90 degrees, V = 2241.6(8) A(3), and R(1) = 0.0716, wR(2) = 0.1975. The two fused and unbridged cyclohexane rings form a trans ring junction with chair conformation with two methyl groups in axis positions, the anhydride ring is planar. Crystal water existed in the molecular and stabilized the structure through intermolecular hydrogen bonds. PMID:18626819

Rao, Xiaoping; Song, Zhanqian; Yao, Xujie; Han, Chunrui; Shang, Shibin

2008-01-01

124

Issues in the growth of bulk crystals of infrared materials  

NASA Technical Reports Server (NTRS)

Attention is given to the relevant criteria governing materials choice in the growth of IR optoelectronic bulk single crystals of III-V and II-VI alloy and I-III-VI2 compound types. The most important considerations concern the control of crystal purity, microstructural perfection, stoichiometry, and uniformity during crystal growth, as well as the control of surface properties in wafer fabrication. Specific examples are given to illustrate the problems encountered and their preferred solutions.

Bachmann, K. J.; Golowsky, H.

1987-01-01

125

LTA structures and materials technology  

NASA Technical Reports Server (NTRS)

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 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 include much of the past technology as well. Further research is needed in determination of structural loads, especially in future design concepts.

Mayer, N. J.

1975-01-01

126

Composite structural materials  

NASA Technical Reports Server (NTRS)

Progress and plans are reported for investigations of: (1) the mechanical properties of high performance carbon fibers; (2) fatigue in composite materials; (3) moisture and temperature effects on the mechanical properties of graphite-epoxy laminates; (4) the theory of inhomogeneous swelling in epoxy resin; (5) numerical studies of the micromechanics of composite fracture; (6) free edge failures of composite laminates; (7) analysis of unbalanced laminates; (8) compact lug design; (9) quantification of Saint-Venant's principles for a general prismatic member; (10) variation of resin properties through the thickness of cured samples; and (11) the wing fuselage ensemble of the RP-1 and RP-2 sailplanes.

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

1983-01-01

127

Benzen and Ethylene Binding to Copper(I)-Ziconium(IV) Chloride Materials: The Crystal Structure and Solid-State Reactivity of ((bz)2Cu)2Zr2Cl10.bz  

SciTech Connect

The solvothermal reaction of Cu{sub 2}ZrCl{sub 6} and ZrCl{sub 4} in benzene is shown to yield the molecular species ((bz){sub 2}Cu){sub 2}Zr{sub 2}Cl{sub 10} {center_dot} bz(1), which is characterized by single crystal X-ray diffraction. The structure consists of edge-shared dimers of zirconium chloride octahedra whose axial chlorides are bridged by bis-benzene chlorocuprate fragments. The Cu{sub 2}Zr{sub 2} tetramers are linked in the crystal lattice by edge-to-face {pi}-stacking of the coordinated and lattice benzene molecules, as well as benzene-to-chloride hydrogen bonding. Benzene is lost from this material in a stepwise fashion resulting in what are described to be chain, ((bz)Cu){sub 2}Zr{sub 2}Cl{sub 10} (3). The desolvated materials, 2 and 3, reversibly sorb ethylene, as characterized by sorption isotherms, in situ pressure-resolved synchrotron X-ray diffraction and UV/Vis diffuse reflectance spectroscopy.

Dattelbaum,A.; Martin, J.

2006-01-01

128

Mechanics of Materials and Structures  

E-print Network

during the compression of honeycomb core sandwich panels. Square cell honeycomb panels with a core an equivalent solid is Keywords: sandwich panels, honeycomb cores, impulse loading, cellular structures. 2025Journal of Mechanics of Materials and Structures DYNAMIC COMPRESSION OF SQUARE HONEYCOMB STRUCTURES

Vaziri, Ashkan

129

Synthesis and Crystal Structure of a Novel Organic Adduct Nonlinear Optical Material: 3,5-Dinitrobenzonic Acid·ethanolamine (3,5-DNBEA)  

Microsoft Academic Search

The title compound (C2H7NO?C7H4N2O6) has been obtained by the reaction of etha- nolamine with 3,5-dinitrobenzoic acid in deionized water at room temperature. The crystal crystal- lizes in orthorhombic, space group P212121 with a = 6.048(2), b = 9.146(3), c = 21.955(7) Å, C9H11N3O7, Mr = 273.21, Z = 4, V = 1214.3(7) Å 3 , Dc = 1.494 g\\/cm 3

WANG Yi LUO; Yan-Hua FENG Wei; ZHENG Ji-Min

130

Modeling and Simulation in Material Sciences and Engineering, 1:(3),pp. 225263. COMPUTATIONAL MODELLING OF SINGLE CRYSTALS  

E-print Network

single crystals are of considerable interest in single phase form, e. g., as structural materials form of the hardening relations for single crystals. The theories considered concern: i) the motion MODELLING OF SINGLE CRYSTALS Alberto M. Cuiti~no and Michael Ortiz Division of Engineering Brown University

Ortiz, Michael

131

Requirements for structure determination of aperiodic crystals  

SciTech Connect

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.

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

1991-01-15

132

Shear induced structures in crystallizing cocoa butter  

NASA Astrophysics Data System (ADS)

Cocoa butter is the main structural component of chocolate and many cosmetics. It crystallizes in several polymorphs, called phases I to VI. We used Synchrotron X-ray diffraction to study the effect of shear on its crystallization. A previously unreported phase (phase X) was found and a crystallization path through phase IV under shear was observed. Samples were crystallized under shear from the melt in temperature controlled Couette cells, at final crystallization temperatures of 17.5^oC, 20^oC and 22.5^oC in Beamline X10A of NSLS. The formation of phase X was observed at low shear rates (90 s-1) and low crystallization temperature (17.5^oC), but was absent at high shear (720 s-1) and high temperature (20^oC). The d-spacing and melting point suggest that this new phase is a mixture rich on two of the three major components of cocoa butter. We also found that, contrary to previous reports, the transition from phase II to phase V can happen through the intermediate phase IV, at high shear rates and temperature.

Mazzanti, Gianfranco; Guthrie, Sarah E.; Sirota, Eric B.; Marangoni, Alejandro G.; Idziak, Stefan H. J.

2004-03-01

133

THE CRYSTAL STRUCTURE OF VANADYL BISACETYLACETONATE (thesis)  

Microsoft Academic Search

The crystal structure of the chelate vanadyl bisacetylacetonate has been ; determined by x-ray diffraction. The compound is not a polymer in the solid but ; forms separate molecules, and there is no intermolecular bonding other than the ; usual Van der Waals type. The main feature of interest in the result is the ; geometrical arrangement of oxygen atoms

Dodge

1958-01-01

134

Nanoscale Imaging of Mineral Crystals inside Biological Composite Materials Using X-Ray Diffraction Microscopy  

NASA Astrophysics Data System (ADS)

We for the first time applied x-ray diffraction microscopy to the imaging of mineral crystals inside biological composite materials—intramuscular fish bone—at the nanometer scale resolution. We identified mineral crystals in collagen fibrils at different stages of mineralization. Based on the experimental results and biomineralization analyses, we suggested a dynamic model to account for the nucleation and growth of mineral crystals in the collagen matrix. The results obtained from this study not only further our understanding of the complex structure of bone, but also demonstrate that x-ray diffraction microscopy will become an important tool to study biological materials.

Jiang, Huaidong; Ramunno-Johnson, Damien; Song, Changyong; Amirbekian, Bagrat; Kohmura, Yoshiki; Nishino, Yoshinori; Takahashi, Yukio; Ishikawa, Tetsuya; Miao, Jianwei

2008-01-01

135

Crystal Structure of Human Enterovirus 71  

SciTech Connect

Enterovirus 71 is a picornavirus associated with fatal neurological illness in infants and young children. Here, we report the crystal structure of enterovirus 71 and show that, unlike in other enteroviruses, the 'pocket factor,' a small molecule that stabilizes the virus, is partly exposed on the floor of the 'canyon.' Thus, the structure of antiviral compounds may require a hydrophilic head group designed to interact with residues at the entrance of the pocket.

Plevka, Pavel; Perera, Rushika; Cardosa, Jane; Kuhn, Richard J.; Rossmann, Michael G. (Purdue); (Sentinext)

2013-04-08

136

Genesis of crystal structures of superconducting oxides  

SciTech Connect

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.

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

1995-05-01

137

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

PubMed

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

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

2015-01-25

138

Metallic glasses as structural materials  

Microsoft Academic Search

The potential of metallic glasses as structural materials is assessed. A wide-ranging comparison with conventional engineering materials shows metallic glasses to be restricted to niche applications, but with outstanding properties awaiting wider application, for example in micro electro-mechanical systems devices.

M. F. Ashby; A. L. Greer

2006-01-01

139

Laser crystal analysis using the OLCAO electronic structure method  

NASA Astrophysics Data System (ADS)

This work investigates the theoretical analysis of laser crystals through the band structure method of Orthogonalized Linear Combination of Atomic Orbitals. A review of the more traditional theoretical method, the Crystal Field Theory, is provided for comparison with the Orthogonalized Linear Combination of Atomic Orbitals theory. The benefits of the more computationally intensive band structure method in analyzing the complicated crystal structures typical of laser materials are presented. The method is then utilized to study Cr4+-doped yttrium aluminum garnet and its application as a passive Q-switch device. The detailed analysis provided by the Orthogonalized Linear Combination of Atomic Orbitals method leads to an alternate model for optical transitions within the passive Q-switch application, and experimental evidence validating this model is presented. The method is then used to study undoped, bulk yttrium aluminum garnet and gadolinium scandium gallium garnet crystals with emphasis on the radiation hardness of laser rods using these hosts. Plans for future work are presented, including a suggestion of how this powerful theoretical method can be used in a predictive mode to facilitate the design of novel laser materials.

Brickeen, Brian Keith

1999-12-01

140

Aggregate Structure and Free Energy Changes in Chromonic Liquid Crystals  

E-print Network

concerning the reasons why different aggre- gate structures are formed and why the liquid crystal phase crystal phase forms at higher concentrations. Keywords: aggregation; chromonic; liquid crystalsAggregate Structure and Free Energy Changes in Chromonic Liquid Crystals Alexandra J. Dickinson

Collings, Peter

141

STRUCTURAL ENGINEERING, MECHANICS AND MATERIALS  

E-print Network

Buildings · Masonry Structures · Nano/Microstructure of Cement-based Materials · Polymeric Composite stability tests of reinforced and prestressed concrete beams. Fiber optic laser interferometer. Use of fiber reinforced polymer deck panels for rapid repair of bridge structures. `Smart' wireless

Wang, Yuhang

142

Mechanics of Materials and Structures  

E-print Network

steel square honeycomb and pyramidal truss core sandwich panels with core relative densities of 4% were and summarized and compared with honeycombs in [Wadley 2006]. Keywords: fluid-structure interaction, sandwichJournal of Mechanics of Materials and Structures DEFORMATION AND FRACTURE MODES OF SANDWICH

Vaziri, Ashkan

143

Crystal structure of low-symmetry rondorfite  

SciTech Connect

The crystal structure of an aluminum-rich variety of the mineral rondorfite with the composition Ca{sub 16}[Mg{sub 2}(Si{sub 7}Al)(O{sub 31}OH)]Cl{sub 4} from the skarns of the Verkhne-Chegemskoe plateau (the Kabardino-Balkarian Republic, the Northern Caucasus Region, Russia) was solved in the triclinic space group with the unit-cell parameters a = 15.100(2) A, b = 15.110(2) A, c = 15.092(2) A, {alpha} = 90.06(1) deg., {beta} = 90.01(1) deg., {gamma} = 89.93(1) deg., Z = 4, sp. gr. P1. The structural model consisting of 248 independent atoms was determined by the phase-correction method and refined to R = 3.8% with anisotropic displacement parameters based on all 7156 independent reflections with 7156 F > 3{sigma}(F). The crystal structure is based on pentamers consisting of four Si tetrahedra linked by the central Mg tetrahedron. The structure can formally be refined in the cubic space group (a = 15.105 A, sp. gr. Fd-bar 3, seven independent positions) with anisotropic displacement parameters to R = 2.74% based on 579 reflections with F > 3{sigma}(F) without accounting for more than 1000 observed reflections, which are inconsistent with the cubic symmetry of the crystal structure.

Rastsvetaeva, R. K. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)], E-mail: rast@ns.crys.ras.ru; Zadov, A. E. [NPO Neokhim (Russian Federation); Chukanov, N. V. [Russian Academy of Sciences, Institute of Problems of Chemical Physics (Russian Federation)

2008-03-15

144

Crystal structure of low-symmetry rondorfite  

SciTech Connect

The crystal structure of an aluminum-rich variety of the mineral rondorfite with the composition Ca{sub 16}[Mg{sub 2}(Si{sub 7}Al)(O{sub 31}OH)]Cl{sub 4} from the skarns of the Verkhne-Chegemskoe plateau (the Kabardino-Balkarian Republic, the Northern Caucasus Region, Russia) was solved in the triclinic space group with the unit-cell parameters a = 15.100(2) Angstrom-Sign , b = 15.110(2) Angstrom-Sign , c = 15.092(2) Angstrom-Sign , {alpha} = 90.06(1) Degree-Sign , {beta} = 90.01(1) Degree-Sign , {gamma} = 89.93(1) Degree-Sign , Z = 4, sp. gr. P1. The structural model consisting of 248 independent atoms was determined by the phase-correction method and refined to R = 3.8% with anisotropic displacement parameters based on all 7156 independent reflections with 7156 F > 3{sigma}(F). The crystal structure is based on pentamers consisting of four Si tetrahedra linked by the central Mg tetrahedron. The structure can formally be refined in the cubic space group (a = 15.105 Angstrom-Sign , sp. gr. Fd 3 bar , seven independent positions) with anisotropic displacement parameters to R = 2.74% based on 579 reflections with F > 3{sigma}(F) without accounting for more than 1000 observed reflections, which are inconsistent with the cubic symmetry of the crystal structure.

Rastsvetaeva, R. K., E-mail: rast@ns.crys.ras.ru [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation); Zadov, A. E. [NPO Neokhim (Russian Federation); Chukanov, N. V. [Russian Academy of Sciences, Institute of Problems of Chemical Physics (Russian Federation)

2008-03-15

145

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

Microsoft Academic Search

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.

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

1984-01-01

146

Novel polymer as liquid crystal alignment material for plastic substrates  

NASA Astrophysics Data System (ADS)

Implementation of the roll-to-roll (R2R) process and printable organic electronics realizes the cost reduction potential of liquid crystal displays (LCDs) on plastic substrates. These innovative technologies put a strong limitation on the chemistry and temperature treatment of the LC alignment material applied at the solid-liquid interface inside the LCD. Alignment material is the last uniform layer deposited on each of the substrates before assembling and sealing of the whole display sandwich. Deposition from an aggressive solvent, vacuum deposition or a high baking temperature can not only destroy the complex composite structure of the electronics but can also affect the material properties of the substrate. We developed a new type of polymer alignment material, B-15, which can be deposited from a non-aggressive solvent (ethyl/butyl acetate) on top of the wide range of organic layers (including UV-curable materials and TAC films of plastic polarizer) without barrier layers for chemical protection. B-15 is suitable for the R2R process for only short-time treatment operations: 5 min baking at 90 °C is sufficient to remove the residual solvent and hard baking is not required. First, the rubbing process produces an alignment direction on the surface with the azimuthal anchoring energy over 10-4 J m-2. Next, non-polarized light exposure with a 254 nm Hg line induces photopolymerization, which also shifts the absorption peak far below the 300 nm wavelength. Thus B-15 is a highly photostable alignment material possessing null absorption in both the UV-A and the VIS ranges.

Mahilny, U. V.; Stankevich, A. I.; Muravsky, A. A.; Murauski, A. A.

2009-04-01

147

Chirality in Liquid Crystals: from Microscopic Origins to Macroscopic Structure  

E-print Network

Molecular chirality leads to a wonderful variety of equilibrium structures, from the simple cholesteric phase to the twist-grain-boundary phases, and it is responsible for interesting and technologically important materials like ferroelectric liquid crystals. This paper will review some recent advances in our understanding of the connection between the chiral geometry of individual molecules and the important phenomenological parameters that determine macroscopic chiral structure. It will then consider chiral structure in columnar systems and propose a new equilibrium phase consisting of a regular lattice of twisted ropes.

T. C. Lubensky; A. B. Harris; Randall D. Kamien; Gu Yan

1997-10-31

148

Structural characterisation of advanced optical materials  

NASA Astrophysics Data System (ADS)

The rare earth systems discussed in this thesis belong to a class of new, advanced optical materials. Two different nanostuctured materials are studied: nanocrystalline oxide phosphors and glass ceramics containing luminescent nanocrystals. In both cases, the optical activity is based on the luminescence properties of rare earth dopants incorporated into the crystal structure of the insulator nanocrystals themselves. The structure, morphology and composition of these luminescent composite materials are investigated and used to demonstrate the benefits as well as the drawbacks of the synthesis and the processing techniques used, aiming to their improvement for possible industrial production. An investigation of the microstructure was done by XRD, TEM and HREM, while EDX, EELS and EFTEM spectroscopy techniques were used for the chemical identification. Our research clearly demonstrated that these techniques can be successfully applied, and in combination with optical spectroscopy can provide the complete characterization of nanostructured luminescent materials. Three different oxide phosphors in the form of nanocrystalline powders are obtained with the solution combustion technique: yttrium aluminum garnet (YAG), gadolinium gallium garnet (GGG) and scandium oxide, Sc2O 3. We found out that GGG and Sc2O3 samples have "perfect" nanocrystals, without defects or amorphous surface layer, and with uniform distribution of rare earth activators. Good crystal quality results in a long-lived phosphor and much stronger emission, which makes them promising candidate for display industry. Moreover, these luminescent nanocrystals are biocompatible and when functionalized with some molecules or biocompatible polymers can be used for bio-applications like "in vivo" markers in cell biology. For luminescence glass ceramics samples the ternary glass system Li 2O-Al2O3-SiO2 (LAS) is used as host matrix, and ZrO2 as nucleating agent for luminescent ions introduced as Eu2O3 or Er2O3. We wanted to obtain a composite with crystal-like optical properties, keeping the transparency and the processibility of the glass host. The spatial distribution of the precipitates throughout the material, their morphology, structure and composition are investigated with various TEM modes to check if we succeed in draining all rare earth dopant ions from the matrix into ZrO2 crystals. The best results are obtained for the samples containing Er as dopant.

Krsmanovic, Radenka

149

Synthesis, crystal structure, vibrational spectroscopy, optical properties and theoretical studies of a new organic-inorganic hybrid material: [((CH3)2NH2)(+)]6·[(BiBr6)(3-)]2.  

PubMed

A new organic-inorganic hybrid material, [((CH3)2NH2)(+)]6·[(BiBr6)(3-)]2, has been synthesized and characterized by X-ray diffraction, FT-IR, Raman spectroscopy and UV-Visible absorption. The studied compound crystallizes in the triclinic system, space group P1¯ with the following parameters: a=8.4749(6)(?), b=17.1392(12)(?), c=17.1392(12)(?), ?=117.339(0)°, ?=99.487(0)°, ?=99.487(0)° and Z=2. The crystal lattice is composed of a two discrete (BiBr6)(3-) anions surrounded by six ((CH3)2NH2)(+) cations. Complex hydrogen bonding interactions between (BiBr6)(3-) and organic cations from a three-dimensional network. Theoretical calculations were performed using density functional theory (DFT) for studying the molecular structure, vibrational spectra and optical properties of the investigated molecule in the ground state. The full geometry optimization of designed system is performed using DFT method at B3LYP/LanL2DZ level of theory using the Gaussian03. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The vibrational spectral data obtained from FT-IR and Raman spectra are assigned based on the results of the theoretical calculations. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental UV-Visible spectrum. The results show good consistent with the experiment and confirm the contribution of metal orbital to the HOMO-LUMO boundary. PMID:24967541

Ben Ahmed, A; Feki, H; Abid, Y

2014-12-10

150

Structure identification methods for atomistic simulations of crystalline materials  

E-print Network

We describe a new computational analysis technique to identify lattices and structural defects in large-scale atomistic computer simulations of crystalline materials. Our approach is based on a user-supplied catalog of template structures (motives). We use a graph-based pattern matching algorithm to find occurrences of periodic and non-periodic atomic arrangements in atomistic snapshots, and to generate a high-level description of a simulated microstructure. The method covers defects such as stacking faults, grain boundaries, crystal interfaces, point defects, and defect clusters in a wide range of crystal lattices. In contrast to existing methods, the proposed pattern matching algorithm is able to identify crystal structures with a polyatomic basis. Furthermore, we discuss how the local lattice orientation can be determined to measure crystal rotations, and how a defective crystal can be mapped to an ideal reference state. Finally, we derive a computational method for detecting and characterizing disclinatio...

Stukowski, Alexander

2012-01-01

151

5.841 Crystal Structure Refinement, Fall 2006  

E-print Network

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 ...

Mueller, Peter

152

5.067 Crystal Structure Refinement, Fall 2007  

E-print Network

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 ...

Mueller, Peter

153

Exploring Crystal Structures with XtalDraw  

NSDL National Science Digital Library

At the end of this exercise students will be able to use computer-based software to draw crystal structures and visualize symmetries present in minerals. By varying the way in which atoms or groups of atoms are displayed, they will begin to see how atoms link through bonds. Students will also begin to investigate the effects of variable composition on bonding on unit cell parameters.

Panero, Wendy

154

~ Animation of Crystal Structure Variations with Pressure, Temperature and Composition  

E-print Network

~ Animation of Crystal Structure Variations with Pressure, Temperature and Composition Robert T. For instance, to make a movie of a crystal structure as a function of temperature we make a set of frames] INTRODUCTION The mineralogical literature is full of images of crystal structures. These images provide

Downs, Robert T.

155

Modeling Liquid crystal configurations 1 Modeling liquid crystal structures using MPI on a workstation cluster  

E-print Network

Modeling Liquid crystal configurations 1 Modeling liquid crystal structures using MPI Introduction Liquid crystals are so called because they exhibit some of the properties of both the liquid orientational and positional order, and the isotropic liquid phase, which exhibits neither. Liquid crystals re

Farrell, Paul A.

156

Photonic crystals and microlasers fabricated with low refractive index material  

Microsoft Academic Search

Although the investigation on photonic band gap materials has been done more than two decades, it is still a big challenge\\u000a to fabricate three-dimensional photonic crystal (PC) possessing wide band gaps in visible range. In this article, we have\\u000a reviewed recent progresses on fabricating the PC with low refractive index material in visible range. In contrast to the material\\u000a with

Tian-Rui Zhai; Da-He Liu; Xiang-Dong Zhang

2010-01-01

157

Crystallization and Characterization of Galdieria sulphuraria RUBISCO in Two Crystal Forms: Structural Phase Transition Observed in P21 Crystal Form  

Microsoft Academic Search

We have isolated ribulose-1,5-bisphosphate-carboxylase\\/oxygenase (RUBISCO) from the red algae Galdieria Sulphuraria . The protein crystallized in two different crystal forms, the I422 crystal form being obtained from hi gh salt and the P2 1 crystal form being obtained from lower concentration of salt and PEG. We report here the crystallization, preliminary stages of structure determination and t he detection of

Michael Baranowski; Boguslaw Stec

2007-01-01

158

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

E-print Network

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.

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

2007-10-18

159

Monoolein Lipid Phases as Incorporation and Enrichment Materials for Membrane Protein Crystallization  

PubMed Central

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. PMID:21909395

Wallace, Ellen; Dranow, David; Laible, Philip D.; Christensen, Jeff; Nollert, Peter

2011-01-01

160

Crystal structures of the benzene and ethanol solvates of neotame  

Microsoft Academic Search

The benzene and ethanol solvates of neotame crystallized from solutions of neotame anhydrate in benzene and ethanol, respectively. The crystal structures of the two solvates were determined by single-crystal X-ray diffraction using synchrotron radiation. The benzene solvate crystallizes in the monoclinic space group, P21, Z = 2, with one neotame molecule and one benzene molecule per asymmetric unit. The cell

Zedong Dong; Victor G. Young; Eric J. Munson; Steve A. Schroeder; Indra Prakash; David J. W. Grant

2003-01-01

161

Mechanics of Materials and Structures  

E-print Network

to sustain smaller deflections than monolithic solid Keywords: polymeric foams, sandwich plates, honeycomb, Z. XUE AND J. W. HUTCHINSON (a) square honeycomb sandwich plate (b) folded sandwich plate Figure 1Journal of Mechanics of Materials and Structures METAL SANDWICH PLATES WITH POLYMER FOAM

Hutchinson, John W.

162

Mechanics of Materials and Structures  

E-print Network

-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 evaluateJournal of Mechanics of Materials and Structures QUASI-STATIC PUNCH INDENTATION OF A HONEYCOMB

Vaziri, Ashkan

163

Synthesis and crystal structure of the new ternary halide series Ba{sub 2}MCl{sub 7} (M = Gd-Yb, Y) containing the highly efficient up-conversion material Ba{sub 2}ErCl{sub 7}  

SciTech Connect

Single crystals of Ba{sub 2}MCl{sub 7} (M = Gd-Yb, Y) were prepared. The crystal structure of Ba{sub 2}ErCl{sub 7} and Ba{sub 2}GdCl{sub 7} were determined by X-ray diffraction. Lattice parameters were determined for the series. IR and UV/vis spectroscopy for the erbium analogue were presented.

Wickleder, M.S.; Egger, P.; Riedener, T. [Univ. of Berne (Switzerland)] [and others] [Univ. of Berne (Switzerland); and others

1996-12-01

164

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

165

Synthesis, structural and spectroscopic investigations of nanostructured samarium oxalate crystals.  

PubMed

Nanostructured samarium oxalate crystals were prepared via microwave assisted co-precipitation method. The crystal structure and morphology of the sample were analyzed using X-ray powder diffraction, Scanning electron microscopy and Transmission electron microscopy. The presence of functional groups is ascertained by Fourier transform infrared spectroscopy. Samarium oxalate nanocrystals of average size 20 nm were aggregated together to form nano-plate structure in sub-microrange. Detailed spectroscopic investigation of the prepared phosphor material was carried out by Judd-Ofelt analysis based on the UV-Visible-NIR absorption spectra and photoluminescence emission spectra. The analysis reveals that the transition from energy level (4)G5/2 to (6)H7/2 of Sm(3+) ion has maximum branching ratio and the corresponding orange emission can be used for display applications. PMID:24334063

Vimal, G; Mani, Kamal P; Biju, P R; Joseph, Cyriac; Unnikrishnan, N V; Ittyachen, M A

2014-03-25

166

Synthesis, structural and spectroscopic investigations of nanostructured samarium oxalate crystals  

NASA Astrophysics Data System (ADS)

Nanostructured samarium oxalate crystals were prepared via microwave assisted co-precipitation method. The crystal structure and morphology of the sample were analyzed using X-ray powder diffraction, Scanning electron microscopy and Transmission electron microscopy. The presence of functional groups is ascertained by Fourier transform infrared spectroscopy. Samarium oxalate nanocrystals of average size 20 nm were aggregated together to form nano-plate structure in sub-microrange. Detailed spectroscopic investigation of the prepared phosphor material was carried out by Judd-Ofelt analysis based on the UV-Visible-NIR absorption spectra and photoluminescence emission spectra. The analysis reveals that the transition from energy level 4G5/2 to 6H7/2 of Sm3+ ion has maximum branching ratio and the corresponding orange emission can be used for display applications.

Vimal, G.; Mani, Kamal P.; Biju, P. R.; Joseph, Cyriac; Unnikrishnan, N. V.; Ittyachen, M. A.

2014-03-01

167

[Band electronic structures and crystal packing forces  

SciTech Connect

We investigated the electronic and structural properties of low-dimensional materials and explored the structure-property correlations governing their physical properties. Progress was made on how to interpret the scanning tunneling microscopy and atomic force microscopy images of layered materials and on how to account for charge density wave instabilities in 2-D metals. Materials studied included transition metal chalcogenides, transition metal halides, organic conducting salts, Mo bronzes, A[sub 2]PdH[sub 2], fullerenes, squarate tetrahydrate polymers Fe, Cu(C[sub 4]O[sub 4])4[center dot]H[sub 2]O, BEDT salts, etc.

Not Available

1993-01-01

168

High temperature structural insulating material  

DOEpatents

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.

Chen, W.Y.

1984-07-27

169

High temperature structural insulating material  

DOEpatents

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.

Chen, Wayne Y. (Munster, IN)

1987-01-01

170

Crystal structure and electrochemical properties of rare earth non-stoichiometric AB5-type alloy as negative electrode material in Ni-MH battery  

NASA Astrophysics Data System (ADS)

The La 0.85Mg xNi 4.5Co 0.35Al 0.15 (0.05? x?0.35) system compounds have been prepared by arc melting method under Ar atmosphere. X-ray diffraction (XRD) analysis reveals that the as-prepared alloys have different lattice parameters and cell volumes. The electrochemical properties of these alloys have been studied through the charge-discharge recycle testing at different temperatures and discharge currents. It is found that the La 0.85Mg 0.25Ni 4.5Co 0.35Al 0.15 alloy electrode is capable of performing high-rate discharge. Moreover, it has very excellent electrochemical properties as negative electrode materials in Ni-MH battery at low temperature, even at -40°C.

Zhang, Xinbo; Chai, Yujun; Yin, Wenya; Zhao, Minshou

2004-07-01

171

Crystal Structure of the 30S Ribosomal Subunit from Thermus Thermophilus. Purification, Crystallization and Structure Determination  

SciTech Connect

We describe the crystallization and structure determination of the 30 S ribosomal subunit from Thermus thermophilus. Previous reports of crystals that diffracted to 10 {angstrom} resolution were used as a starting point to improve the quality of the diffraction. Eventually, ideas such as the addition of substrates or factors to eliminate conformational heterogeneity proved less important than attention to detail in yielding crystals that diffracted beyond 3 {angstrom} resolution. Despite improvements in technology and methodology in the last decade, the structure determination of the 30 S subunit presented some very challenging technical problems because of the size of the asymmetric unit, crystal variability and sensitivity to radiation damage. Some steps that were useful for determination of the atomic structure were: the use of anomalous scattering from the LIII edges of osmium and lutetium to obtain the necessary phasing signal; the use of tunable, third-generation synchrotron sources to obtain data of reasonable quality at high resolution; collection of derivative data precisely about a mirror plane to preserve small anomalous differences between Bijvoet mates despite extensive radiation damage and multi-crystal scaling; the pre-screening of crystals to ensure quality, isomorphism and the efficient use of scarce third-generation synchrotron time; pre-incubation of crystals in cobalt hexaammine to ensure isomorphism with other derivatives; and finally, the placement of proteins whose structures had been previously solved in isolation, in conjunction with biochemical data on protein-RNA interactions, to map out the architecture of the 30 S subunit prior to the construction of a detailed atomic-resolution model.

Clemons, William M.; Brodersen, Ditlev E.; McCutcheonn, John P.; May, Joanna L.C.; Carter, Andrew P.; Morgan-Warren, Robert J.; Wimberly, Brian T.; Ramakrishnan, Venki (MRC); (Utah); (MRC)

2009-10-07

172

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

E-print Network

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...

Davidchack, R. L.; Laird, Brian Bostian

2005-03-01

173

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

E-print Network

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

Vali, Gabor

174

Structural Evolution of Colloidal Crystals with Increasing Ionic Strength  

E-print Network

. In Final Form: June 5, 2004 We have directly observed the structural evolution of colloidal crystalsStructural Evolution of Colloidal Crystals with Increasing Ionic Strength Michael A. Bevan sedimented onto a glass substrate in deionized water to create large, single domain crystals. The solution

Braun, Paul

175

The coexistence of molecules having different structures in organic crystals  

Microsoft Academic Search

A comparison of the structures of symmetrically independent molecules coexisting in organic crystals has been carried out on the basis of the statistical treatment of x-ray diffraction data. The analysis of 330 crystal structures containing such molecules showed that 20% of the crystals contain molecules with different Iconformations (the phenomenon of contact conformerism); in 80% of cases the symmetrically independent

P. M. Zorkii; A. E. Razumaeva

1979-01-01

176

Crystal structure of the Golgi casein kinase  

PubMed Central

The family with sequence similarity 20 (Fam20) kinases phosphorylate extracellular substrates and play important roles in biomineralization. Fam20C is the Golgi casein kinase that phosphorylates secretory pathway proteins within Ser-x-Glu/pSer motifs. Mutations in Fam20C cause Raine syndrome, an osteosclerotic bone dysplasia. Here we report the crystal structure of the Fam20C ortholog from Caenorhabditis elegans. The nucleotide-free and Mn/ADP-bound structures unveil an atypical protein kinase-like fold and highlight residues critical for activity. The position of the regulatory ?C helix and the lack of an activation loop indicate an architecture primed for efficient catalysis. Furthermore, several distinct elements, including the presence of disulfide bonds, suggest that the Fam20 family diverged early in the evolution of the protein kinase superfamily. Our results reinforce the structural diversity of protein kinases and have important implications for patients with disorders of biomineralization. PMID:23754375

Xiao, Junyu; Tagliabracci, Vincent S.; Wen, Jianzhong; Kim, Soo-A; Dixon, Jack E.

2013-01-01

177

Crystal structure of a human GABAA receptor.  

PubMed

Type-A ?-aminobutyric acid receptors (GABAARs) are the principal mediators of rapid inhibitory synaptic transmission in the human brain. A decline in GABAAR signalling triggers hyperactive neurological disorders such as insomnia, anxiety and epilepsy. Here we present the first three-dimensional structure of a GABAAR, the human ?3 homopentamer, at 3?Å resolution. This structure reveals architectural elements unique to eukaryotic Cys-loop receptors, explains the mechanistic consequences of multiple human disease mutations and shows an unexpected structural role for a conserved N-linked glycan. The receptor was crystallized bound to a previously unknown agonist, benzamidine, opening a new avenue for the rational design of GABAAR modulators. The channel region forms a closed gate at the base of the pore, representative of a desensitized state. These results offer new insights into the signalling mechanisms of pentameric ligand-gated ion channels and enhance current understanding of GABAergic neurotransmission. PMID:24909990

Miller, Paul S; Aricescu, A Radu

2014-08-21

178

Constructing 3D crystal templates for photonic band gap materials using holographic optical tweezers.  

PubMed

A simple and robust method is presented for the construction of 3-dimensional crystals from silica and polystyrene microspheres. The crystals are suitable for use as templates in the production of three-dimensional photonic band gap (PBG) materials. Manipulation of the microspheres was achieved using a dynamic holographic assembler (DHA) consisting of computer controlled holographic optical tweezers. Attachment of the microspheres was achieved by adjusting their colloidal interactions during assembly. The method is demonstrated by constructing a variety of 3-dimensional crystals using spheres ranging in size from 3 microm down to 800 nm. A major advantage of the technique is that it may be used to build structures that cannot be made using self-assembly. This is illustrated through the construction of crystals in which line defects have been deliberately included, and by building simple cubic structures. PMID:18711539

Benito, D C; Carberry, D M; Simpson, S H; Gibson, G M; Padgett, M J; Rarity, J G; Miles, M J; Hanna, S

2008-08-18

179

Crystal Structure of Marburg Virus VP24  

PubMed Central

The VP24 protein plays an essential, albeit poorly understood role in the filovirus life cycle. VP24 is only 30% identical between Marburg virus and the ebolaviruses. Furthermore, VP24 from the ebolaviruses is immunosuppressive, while that of Marburg virus is not. The crystal structure of Marburg virus VP24, presented here, reveals that although the core is similar between the viral genera, Marburg VP24 is distinguished by a projecting ?-shelf and an alternate conformation of the N-terminal polypeptide. PMID:24574400

Zhang, Adrianna P. P.; Bornholdt, Zachary A.; Abelson, Dafna M.

2014-01-01

180

Novel polymer as liquid crystal alignment material for plastic substrates  

Microsoft Academic Search

Implementation of the roll-to-roll (R2R) process and printable organic electronics realizes the cost reduction potential of liquid crystal displays (LCDs) on plastic substrates. These innovative technologies put a strong limitation on the chemistry and temperature treatment of the LC alignment material applied at the solid-liquid interface inside the LCD. Alignment material is the last uniform layer deposited on each of

U. V. Mahilny; A. I. Stankevich; A. A. Muravsky; A. A. Murauski

2009-01-01

181

Noise control by sonic crystal barriers made of recycled materials  

Microsoft Academic Search

A systematic study of noise barriers based on sonic crystals made of cylinders that use recycled materials like absorbing component is here reported. The barriers consist of only three rows of perforated metal shells filled with rubber crumb. Measurements of reflectance and transmittance by these barriers are reported. Their attenuation properties result from a combination of sound absorption by the

Jose Sanchez-Dehesa; Victor M. Garcia-Chocano; Daniel Torrent; Francisco Cervera; Suitberto Cabrera; Francisco Simon

2010-01-01

182

Crystal structure of yeast Sco1  

SciTech Connect

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.

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

2010-03-05

183

Structural contribution to the roughness of supersmooth crystal surface  

SciTech Connect

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.

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

184

Crystal Structure of Human Nicotinamide Riboside Kinase  

SciTech Connect

Nicotinamide riboside kinase (NRK) has an important role in the biosynthesis of NAD{sup +} as well as the activation of tiazofurin and other NR analogs for anticancer therapy. NRK belongs to the deoxynucleoside kinase and nucleoside monophosphate (NMP) kinase superfamily, although the degree of sequence conservation is very low. We report here the crystal structures of human NRK1 in a binary complex with the reaction product nicotinamide mononucleotide (NMN) at 1.5 {angstrom} resolution and in a ternary complex with ADP and tiazofurin at 2.7 {angstrom} resolution. The active site is located in a groove between the central parallel {beta} sheet core and the LID and NMP-binding domains. The hydroxyl groups on the ribose of NR are recognized by Asp56 and Arg129, and Asp36 is the general base of the enzyme. Mutation of residues in the active site can abolish the catalytic activity of the enzyme, confirming the structural observations.

Khan,J.; Xiang, S.; Tong, L.

2007-01-01

185

Crystal structure of glucokinase regulatory protein.  

PubMed

Glucokinase (GK) plays a major role in the regulation of blood glucose homeostasis in both the liver and the pancreas. In the liver, GK is controlled by the GK regulatory protein (GKRP). GKRP in turn is activated by fructose 6-phosphate (F6P) and inactivated by fructose 1-phosphate (F1P). Disrupting the GK-GKRP complex increases the activity of GK in the cytosol and is considered an attractive concept for the regulation of blood glucose. We have determined the crystal structure of GKRP in its inactive F1P-bound form. The binding site for F1P is located deeply buried at a domain interface, and H-D exchange experiments confirmed that F1P and F6P compete for this site. The structure of the inactive GKRP-F1P complex provides a starting point for understanding the mechanism of fructose phosphate-dependent GK regulation at an atomic level. PMID:23621087

Pautsch, Alexander; Stadler, Nadja; Löhle, Adelheid; Rist, Wolfgang; Berg, Adina; Glocker, Lucia; Nar, Herbert; Reinert, Dirk; Lenter, Martin; Heckel, Armin; Schnapp, Gisela; Kauschke, Stefan G

2013-05-21

186

The Crystal Structure of Human Argonaute2  

SciTech Connect

Argonaute proteins form the functional core of the RNA-induced silencing complexes that mediate RNA silencing in eukaryotes. The 2.3 angstrom resolution crystal structure of human Argonaute2 (Ago2) reveals a bilobed molecule with a central cleft for binding guide and target RNAs. Nucleotides 2 to 6 of a heterogeneous mixture of guide RNAs are positioned in an A-form conformation for base pairing with target messenger RNAs. Between nucleotides 6 and 7, there is a kink that may function in microRNA target recognition or release of sliced RNA products. Tandem tryptophan-binding pockets in the PIWI domain define a likely interaction surface for recruitment of glycine-tryptophan-182 (GW182) or other tryptophan-rich cofactors. These results will enable structure-based approaches for harnessing the untapped therapeutic potential of RNA silencing in humans.

Schirle, Nicole T.; MacRae, Ian J. (Scripps)

2012-07-18

187

Materials Science and Engineering A261 (1999) 4452 Mo5Si3 single crystals: physical properties and mechanical behavior  

E-print Network

in the unit cell. Mo5Si3 has the following structural characteristics [11]: (1) its a-lattice parameterMaterials Science and Engineering A261 (1999) 44­52 Mo5Si3 single crystals: physical propertiesSi3, have been studied. High purity single crystals of Mo5Si3 have been synthesized by both optical

188

Memory and topological frustration in nematic liquid crystals confined in porous materials.  

PubMed

Orientational ordering is key to functional materials with switching capability, such as nematic liquid crystals and ferromagnetic and ferroelectric materials. We explored the confinement of nematic liquid crystals in bicontinuous porous structures with smooth surfaces that locally impose normal orientational order on the liquid crystal. We find that frustration leads to a high density of topological defect lines permeating the porous structures, and that most defect lines are made stable by looping around solid portions of the confining material. Because many defect trajectories are possible, these systems are highly metastable and efficient in memorizing the alignment forced by external fields. Such memory effects have their origin in the topology of the confining surface and are maximized in a simple periodic bicontinuous cubic structure. We also show that nematic liquid crystals in random porous networks exhibit a disorder-induced slowing-down typical of glasses that originates from activated collisions and rearrangements of defect lines. Our findings offer the possibility to functionalize orientationally ordered materials through topological confinement. PMID:21423186

Araki, Takeaki; Buscaglia, Marco; Bellini, Tommaso; Tanaka, Hajime

2011-04-01

189

Determination of interatomic interactions in complex ionic crystals from structural and lattice-dynamical data  

Microsoft Academic Search

Structural and lattice-dynamical data contain a large amount of information about the interactions in ionic or partially ionic crystals with complex structures. As the complexity of the structure increases, i.e., as the number of ions per unit cell, n, becomes large, these become even richer sources of information. These data already exist for a large number of materials, but only

L. L. Boyer

1974-01-01

190

Crystal structure of Junin virus nucleoprotein.  

PubMed

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

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

2013-10-01

191

Selective crystallization with preferred lithium-ion storage capability of inorganic materials.  

PubMed

Lithium-ion batteries are supposed to be a key method to make a more efficient use of energy. In the past decade, nanostructured electrode materials have been extensively studied and have presented the opportunity to achieve superior performance for the next-generation batteries which require higher energy and power densities and longer cycle life. In this article, we reviewed recent research activities on selective crystallization of inorganic materials into nanostructured electrodes for lithium-ion batteries and discuss how selective crystallization can improve the electrode performance of materials; for example, selective exposure of surfaces normal to the ionic diffusion paths can greatly enhance the ion conductivity of insertion-type materials; crystallization of alloying-type materials into nanowire arrays has proven to be a good solution to the electrode pulverization problem; and constructing conversion-type materials into hollow structures is an effective approach to buffer the volume variation during cycling. The major goal of this review is to demonstrate the importance of crystallization in energy storage applications. PMID:22353373

Liu, Fei; Song, Shuyan; Xue, Dongfeng; Zhang, Hongjie

2012-01-01

192

Selective crystallization with preferred lithium-ion storage capability of inorganic materials  

PubMed Central

Lithium-ion batteries are supposed to be a key method to make a more efficient use of energy. In the past decade, nanostructured electrode materials have been extensively studied and have presented the opportunity to achieve superior performance for the next-generation batteries which require higher energy and power densities and longer cycle life. In this article, we reviewed recent research activities on selective crystallization of inorganic materials into nanostructured electrodes for lithium-ion batteries and discuss how selective crystallization can improve the electrode performance of materials; for example, selective exposure of surfaces normal to the ionic diffusion paths can greatly enhance the ion conductivity of insertion-type materials; crystallization of alloying-type materials into nanowire arrays has proven to be a good solution to the electrode pulverization problem; and constructing conversion-type materials into hollow structures is an effective approach to buffer the volume variation during cycling. The major goal of this review is to demonstrate the importance of crystallization in energy storage applications. PMID:22353373

2012-01-01

193

Method of binding structural material  

DOEpatents

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.

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

2007-12-25

194

Explosive scabbling of structural materials  

DOEpatents

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.

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

2002-01-01

195

In situ proteolysis for protein crystallization and structure determination.  

PubMed

We tested the general applicability of in situ proteolysis to form protein crystals suitable for structure determination by adding a protease (chymotrypsin or trypsin) digestion step to crystallization trials of 55 bacterial and 14 human proteins that had proven recalcitrant to our best efforts at crystallization or structure determination. This is a work in progress; so far we determined structures of 9 bacterial proteins and the human aminoimidazole ribonucleotide synthetase (AIRS) domain. PMID:17982461

Dong, Aiping; Xu, Xiaohui; Edwards, Aled M; Chang, Changsoo; Chruszcz, Maksymilian; Cuff, Marianne; Cymborowski, Marcin; Di Leo, Rosa; Egorova, Olga; Evdokimova, Elena; Filippova, Ekaterina; Gu, Jun; Guthrie, Jennifer; Ignatchenko, Alexandr; Joachimiak, Andrzej; Klostermann, Natalie; Kim, Youngchang; Korniyenko, Yuri; Minor, Wladek; Que, Qiuni; Savchenko, Alexei; Skarina, Tatiana; Tan, Kemin; Yakunin, Alexander; Yee, Adelinda; Yim, Veronica; Zhang, Rongguang; Zheng, Hong; Akutsu, Masato; Arrowsmith, Cheryl; Avvakumov, George V; Bochkarev, Alexey; Dahlgren, Lars-Göran; Dhe-Paganon, Sirano; Dimov, Slav; Dombrovski, Ludmila; Finerty, Patrick; Flodin, Susanne; Flores, Alex; Gräslund, Susanne; Hammerström, Martin; Herman, Maria Dolores; Hong, Bum-Soo; Hui, Raymond; Johansson, Ida; Liu, Yongson; Nilsson, Martina; Nedyalkova, Lyudmila; Nordlund, Pär; Nyman, Tomas; Min, Jinrong; Ouyang, Hui; Park, Hee-won; Qi, Chao; Rabeh, Wael; Shen, Limin; Shen, Yang; Sukumard, Deepthi; Tempel, Wolfram; Tong, Yufeng; Tresagues, Lionel; Vedadi, Masoud; Walker, John R; Weigelt, Johan; Welin, Martin; Wu, Hong; Xiao, Ting; Zeng, Hong; Zhu, Haizhong

2007-12-01

196

Crystal Structure of Bacillus subtilis Signal Peptide Peptidase A  

E-print Network

Crystal Structure of Bacillus subtilis Signal Peptide Peptidase A Sung-Eun Nam, Apollos C. Kim Bacillus subtilis SppA (SppABS). *Corresponding author. E-mail address: mpaetzel@sfu.ca. Abbreviations used the first crystal structure of a Gram-positive bacterial SppA. The 2.4-Ã?- resolution structure of Bacillus

Paetzel, Mark

197

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

ERIC Educational Resources Information Center

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)

Hong, Y. S.; And Others

1980-01-01

198

Crystal structure of human uroporphyrinogen decarboxylase.  

PubMed Central

Uroporphyrinogen decarboxylase (URO-D) catalyzes the fifth step in the heme biosynthetic pathway, converting uroporphyrinogen to coproporphyrinogen by decarboxylating the four acetate side chains of the substrate. This activity is essential in all organisms, and subnormal activity of URO-D leads to the most common form of porphyria in humans, porphyria cutanea tarda (PCT). We have determined the crystal structure of recombinant human URO-D at 1.60 A resolution. The 40.8 kDa protein is comprised of a single domain containing a (beta/alpha)8-barrel with a deep active site cleft formed by loops at the C-terminal ends of the barrel strands. Many conserved residues cluster at this cleft, including the invariant side chains of Arg37, Arg41 and His339, which probably function in substrate binding, and Asp86, Tyr164 and Ser219, which may function in either binding or catalysis. URO-D is a dimer in solution (Kd = 0.1 microM), and this dimer also appears to be formed in the crystal. Assembly of the dimer juxtaposes the active site clefts of the monomers, suggesting a functionally important interaction between the catalytic centers. PMID:9564029

Whitby, F G; Phillips, J D; Kushner, J P; Hill, C P

1998-01-01

199

Crystal structure of a snake venom cardiotoxin  

SciTech Connect

Cardiotoxin V/sup II/4 from Naja mossambica crystallizes in space group P6/sub 1/ (a = b = 73.9 A; c = 59.0 A) with two molecules of toxin (molecular mass = 6715 Da) in the asymmetric unit. The structure was solved by using a combination of multiple isomorphous replacement and density modification methods. Model building and least-squares refinement led to an agreement factor of 27% for a data set to 3-A resolution prior to any inclusion of solvent molecules. The topology of the molecule is similar to that found in short and long snake neurotoxins, which block the nicotinic acetylcholine receptor. Major differences occur in the conformation of the central loop, resulting in a change in the concavity of the molecule. Hydrophobic residues are clustered in two distinct areas. The existence of stable dimeric entities in the crystalline state, with the formation of a six-stranded antiparallel ..beta.. sheet, may be functionally relevant.

Rees, B.; Samama, J.P.; Thierry, J.C.; Gilibert, M.; Fischer, J.; Schweitz, H.; Lazdunski, M.; Moras, D.

1987-05-01

200

Symmetry and structure of freely suspended liquid crystal films  

NASA Astrophysics Data System (ADS)

Smectic liquid crystals can be regarded as stacks of layers, each of which is essentially a two-dimensional liquid of rod-like molecules. In the tilted smectics, the azimuthal orientation of n, the unit vector giving the local average long axis of the molecules, is ordered from layer to layer. This global structure defines the bulk symmetry for a given smectic phase. These bulk structures can be elucidated by studying freely suspended films of an integer number of smectic layers. This thesis addresses the connection between the broken symmetry at the liquid crystal-air interface and the two macroscopic properties: optical birefringence and spontaneous polarization. These properties are probed by depolarized reflected light microscopy while applying an electric field to reveal the underlying structure of bulk smectic phases. In this way, the ground state structures of polar ordered phases of bent core molecules and of several other novel phases were determined. This same technique was also applied to the well-known smectic A and smectic C phases. These studies reveal (i) the existence of ground state anticlinic smectic C surface layers on smectic A films and (ii) that the smectic C materials of DOBAMBC and TFMHPOBC have antiferroelectric minima in their interlayer orientation potential. In addition, the long-standing problem of ring formation in rotating electric films has been studied and an analytic solution found for relaxation in the limit of a single elastic constant.

Link, Darren Roy

201

The magnetic domain structures of small crystals  

Microsoft Academic Search

The first part of the article describes the calculation of magnetostatic energies (which are necessary to predict the critical sizes of crystals below which domains cease to form) and of the domain spacing or number of domains per crystal. Methods suitable for periodic ‘magnetic charge’ distributions in semi-infinite crystals and for finite distributions are described, and both planar and cylindrical

D. J. Craik

1970-01-01

202

Light propagation in liquid crystals and liquid crystalline structures  

NASA Astrophysics Data System (ADS)

Liquid crystals are optically complex materials, characterized in general by anisotropy, loss and chirality. Understanding light propagation both in uniform samples, and in stratified structures consisting of layers of such materials is of considerable interest for fundamental reasons. It is also essential for the effective use of these materials in technology. Light propagation in matter can be understood classically in terms of solutions to Maxwell's equations. In this work, analytical solutions of Maxwell's equations have been obtained for the first time for general linear optical media[l], that is, biaxial, lossy and optically active material. This result is a key achivement of this dissertation. The explicit expressions are useful for understanding light propagation in optically complex media, including optically active media where both natural and magnetic optical activities are present and lossy biaxial media where the real and imaginary parts of dielectric tensor do not commute. Four, rather than two distinct optical eigenmodes are predicted in the general case. Special representations of the Poynting vector and boundary conditions have been obtained for optically active media. Based on the analytical solution of Maxwell's equations, a new 4 x 4 propagation matrix method has been developed for numerical calculation of light propagation in statified (1-d) liquid crystalline structures. This method has been implemented, and the demonstration software has been coded. It has been shown that this scheme is efficient, accurate and can be used in the general case of chiral materials. We have also studied light propagation in periodic structures with optically complex elements. These are 1-d photonic band gap materials; characteristic propagation matrices have been used to analyse the band structure The results are useful for developing optical devices such as switchable mirrors and the cholesteric laser. A Wave Guide Based Cholesteric Liquid Crystal Display (WGCLCD) has been invented with theoretical and numerical support. Prototype WGCLCDs have been built and demonstrated. These prototypes show good viewing angles, high optical efficiency and contrast ratio, and have faster switching speeds and lower switching voltages than typical conventional cholesteric displays. Because of their simple structure, low cost and easy fabrication, WGCLCDs may be useful for commercial displays.

Yuan, Haijun

203

Synthesis, crystal growth and characterization of a chiral compound (triphenylphosphine oxide cadmium iodide): A new semiorganic nonlinear optical material  

NASA Astrophysics Data System (ADS)

Synthesis of semiorganic material, triphenylphosphine oxide cadmium iodide (TPPOCdI), is reported for the first time. Employing the temperature reduction method, a crystal of size 16×7×6 mm 3 was grown from dimethyl sulfoxide (DMSO) solution. Three dimensional crystal structure of the grown crystal was determined by single crystal X-ray diffraction study. The complex crystallizes in the chiral orthorhombic space group P2 12 12 1. FTIR study was carried out in order to confirm the presence of the functional groups. UV-vis-NIR spectral studies show that the crystal is transparent in the wavelength range of 290-1100 nm. The microhardness test was carried out, and the load hardness was measured. Thermogravimetric and differential thermal analyses reveal the thermal stability of the crystal. Second harmonic generation efficiency of the powdered TPPOCdI, tested using Nd: YAG laser, is ?0.65 times that of potassium dihydrogen orthophosphate.

Santhakumari, R.; Ramamurthi, K.; Stoeckli-Evans, Helen; Hema, R.; Nirmala, W.

2011-05-01

204

Crystal structure of a Trypanosoma brucei metacaspase.  

PubMed

Metacaspases are distantly related caspase-family cysteine peptidases implicated in programmed cell death in plants and lower eukaryotes. They differ significantly from caspases because they are calcium-activated, arginine-specific peptidases that do not require processing or dimerization for activity. To elucidate the basis of these differences and to determine the impact they might have on the control of cell death pathways in lower eukaryotes, the previously undescribed crystal structure of a metacaspase, an inactive mutant of metacaspase 2 (MCA2) from Trypanosoma brucei, has been determined to a resolution of 1.4 Å. The structure comprises a core caspase fold, but with an unusual eight-stranded ?-sheet that stabilizes the protein as a monomer. Essential aspartic acid residues, in the predicted S1 binding pocket, delineate the arginine-specific substrate specificity. In addition, MCA2 possesses an unusual N terminus, which encircles the protein and traverses the catalytic dyad, with Y31 acting as a gatekeeper residue. The calcium-binding site is defined by samarium coordinated by four aspartic acid residues, whereas calcium binding itself induces an allosteric conformational change that could stabilize the active site in a fashion analogous to subunit processing in caspases. Collectively, these data give insights into the mechanistic basis of substrate specificity and mode of activation of MCA2 and provide a detailed framework for understanding the role of metacaspases in cell death pathways of lower eukaryotes. PMID:22529389

McLuskey, Karen; Rudolf, Jana; Proto, William R; Isaacs, Neil W; Coombs, Graham H; Moss, Catherine X; Mottram, Jeremy C

2012-05-01

205

Crystal Structure of Human Kynurenine Aminotransferase ll*  

SciTech Connect

Human kynurenine aminotransferase II (hKAT-II) efficiently catalyzes the transamination of knunrenine to kynurenic acid (KYNA). KYNA is the only known endogenous antagonist of N-methyl-d-aspartate (NMDA) receptors and is also an antagonist of 7-nicotinic acetylcholine receptors. Abnormal concentrations of brain KYNA have been implicated in the pathogenesis and development of several neurological and psychiatric diseases in humans. Consequently, enzymes involved in the production of brain KYNA have been considered potential regulatory targets. In this article, we report a 2.16 Angstroms crystal structure of hKAT-II and a 1.95 Angstroms structure of its complex with kynurenine. The protein architecture of hKAT-II reveals that it belongs to the fold-type I pyridoxal 5-phosphate (PLP)-dependent enzymes. In comparison with all subclasses of fold-type I-PLP-dependent enzymes, we propose that hKAT-II represents a novel subclass in the fold-type I enzymes because of the unique folding of its first 65 N-terminal residues. This study provides a molecular basis for future effort in maintaining physiological concentrations of KYNA through molecular and biochemical regulation of hKAT-II.

Han,Q.; Robinson, H.; Li, J.

2008-01-01

206

Ultrasmall-angle X-ray scattering analysis of photonic crystal structure  

SciTech Connect

The results of an ultrasmall-angle X-ray scattering study of iron(III) oxide inverse opal thin films are presented. The photonic crystals examined are shown to have fcc structure with amount of stacking faults varying among the samples. The method used in this study makes it possible to easily distinguish between samples with predominantly twinned fcc structure and nearly perfect fcc stacking. The difference observed between samples fabricated under identical conditions is attributed to random layer stacking in the self-assembled colloidal crystals used as templates for fabricating the inverse opals. The present method provides a versatile tool for analyzing photonic crystal structure in studies of inverse opals made of various materials, colloidal crystals, and three-dimensional photonic crystals of other types.

Abramova, V. V.; Sinitskii, A. S., E-mail: sinitsky@inorg.chem.msu.r [Moscow State University (Russian Federation); Grigor'eva, N. A. [St. Petersburg State University (Russian Federation); Grigor'ev, S. V. [Russian Academy of Sciences, Konstantinov St. Petersburg Nuclear Physics Institute (Russian Federation); Belov, D. V.; Petukhov, A. V. [Utrecht University, Debye Institute (Netherlands); Mistonov, A. A. [St. Petersburg State University (Russian Federation); Vasil'eva, A. V. [Russian Academy of Sciences, Konstantinov St. Petersburg Nuclear Physics Institute (Russian Federation); Tret'yakov, Yu. D. [Moscow State University (Russian Federation)

2009-07-15

207

A new material for single crystal modulators: BBO  

NASA Astrophysics Data System (ADS)

Single crystal photo-elastic modulators (SCPEM) are based on a single piezo-electric crystal which is electrically excited on a resonance frequency such that the resulting resonant oscillation causes a modulated artificial birefringence due to the photo-elastic effect. Polarized light experience in such a crystal a strong modulation of polarization, which, in connection with a polarizer, can be used for Q-switching of lasers with pulse repetition frequencies in the range of 100- 1000 kHz. A particularly advantageous configuration is possible with crystals from the symmetry class 3m. Besides LiTaO3 and LiNbO3, both already well explored as SCPEM-materials, we introduce now BBO, which offers a very low absorption in the near infrared region and is therefore particularly suited for Q-switching of solid state lasers. We demonstrate first results of such a BBO-modulator with the dimensions 8.6 x 4.05 x 4.5mm in x-, y-, z- direction, which offers a useful resonance and polarization modulation at 131.9 kHz. Since the piezo-electric effect is small, the voltage amplitude for achieving Q-switching for an Nd:YAG-laser is expected to be in the range of 100V. Nevertheless it is a simple and robust device to achieve Q-switching with a high fixed repetition rate for high power solid state lasers.

Bammer, F.; Schumi, T.; Petkovsek, R.

2011-06-01

208

Structural Order in Liquids Induced by Interfaces with Crystals  

NASA Astrophysics Data System (ADS)

Interfaces between solids and liquids are important for a range of materials processes, including soldering and brazing, liquid-phase sintering, crystal growth, and lubrication. There is a wealth of fundamental studies on solid-liquid interfaces in materials, primarily focused on thermodynamics (relative interface energies and segregation effects) from high-temperature wetting experiments, which is often applied to processing design. Less is known about the atomistic structure at solid-liquid interfaces, mainly because of the difficulty involved in obtaining such information experimentally. This work reviews both theoretical and experimental studies of atomistic configurations at solid-liquid interfaces, focusing on the issue of ordering in the liquid adjacent to crystalline solids.

Kaplan, Wayne D.; Kauffmann, Yaron

2006-08-01

209

Cryogenic structural materials for superconducting magnets  

SciTech Connect

This paper reviews research in the United States and Japan on structural materials for high-field superconducting magnets. Superconducting magnets are used for magnetic fusion energy devices and for accelerators that are used in particle-physics research. The cryogenic structural materials that we review are used for magnet cases and support structures. We expect increased materials requirements in the future.

Dalder, E.N.C.; Morris, J.W. Jr.

1985-02-22

210

Undergraduates Improve upon Published Crystal Structure in Class Assignment  

ERIC Educational Resources Information Center

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…

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

2014-01-01

211

An Assessment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures  

E-print Network

Institute for Pharmaceutical Materials Science, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, UK, CB2 1EW, and The Pfizer Institute for Pharmaceutical Materials Science, Cambridge in the pro- cessing cycle of a pharmaceutical molecule. The field of crystal structure prediction (CSP) has

de Gispert, Adrià

212

NASA Sponsored Research Involving Crystallization of Biological Materials  

NASA Technical Reports Server (NTRS)

An overview of NASA's plans for the performing experiments involving the crystallization of biological materials on the International Space Station (ISS) is presented. In addition, a brief overview of past work is provided as background. Descriptions of flight hardware currently available for use on the ISS are given and projections of future developments are discussed. In addition, experiment selection and funding is described. As of the flight of STS-95, these crystallization projects have proven to be some of the most successful in the history of microgravity research. The NASA Microgravity Research Division alone has flown 185 different proteins, nucleic acids, viruses, and complexes on 43 different missions. 37 of the 185 have resulted, in, diffraction patterns with higher resolution than was obtained in all previous ground based experiments. This occurred despite the fact that an average of only 41 samples per protein were flown. A number of other samples have shown improved signal to noise characteristics, i.e. relative Wilson plots, when compared to the best ground experiments. In addition, a number of experiments investigating the effects of microgravity conditions on the crystallization of biological material have been conducted.

Downey, James Patton

2000-01-01

213

Use of Pom Pons to Illustrate Cubic Crystal Structures.  

ERIC Educational Resources Information Center

Describes a method that uses olefin pom pons to illustrate cubic crystal structure. Facilitates hands-on examination of different packing arrangements such as hexagonal close-packed and cubic close-packed structures. (JRH)

Cady, Susan G.

1997-01-01

214

Spectroscopy and crystal structure of anabasine salts  

NASA Astrophysics Data System (ADS)

The anabasinium hydrochloride, hydriodide and perchlorate were characterized by IR and NMR spectroscopy as well as by X-ray diffraction. Anabasinium hydrochloride crystallizes with three independent ionic pairs in the asymmetric part of the orthorhombic unit cell, while anabasinium hydriodide and perchlorate crystals, being isostructural, are hexagonal and contain only one symmetry independent ionic pair. Despite these differences in the crystal data, both types of crystals display very similar helical solid-state patterns. The reported results combined with the CSD searches indicate an inherent tendency of anabasinium salts to crystallize with multiple asymmetric units, and to form folded arrangements in crystals. In the solid state the anabasinium cations predominantly adopt either synperiplanar or antiperiplanar conformations with respect to the mutual orientation of C *-H and pyridine C-C(N) bonds, with deformations towards, respectively, (+) synclinal or (+) anticlinal rotamers.

Wojciechowska-Nowak, Marzena; Boczo?, W?adys?aw; Rychlewska, Urszula; War?ajtis, Beata

2007-09-01

215

Growth, Crystal Structure, and Thermopower of Single Crystals of UNi 1.9Sn  

Microsoft Academic Search

We have grown single crystals of UNi1.9(1)Sn from a semi-levitated melt using the Kyropoulos technique. The crystal structure of UNi1.9(1)Sn was determined by single-crystal X-ray diffraction and refined to a residual value of R=0.0336. This compound crystallizes in the cubic MnCu2Al-type structure with the lattice parameter a=6.4633(4) Å. The temperature dependence of the thermoelectric power, different from that observed for

L. Shlyk; J. C. Waerenborgh; M. Almeida

2000-01-01

216

Anisotropic domain structure of KTiOPO{sub 4} crystals  

SciTech Connect

Highly anisotropic ferroelectric domain structure is observed in KTiOPO{sub 4} (KTP) crystals reversed by low electric field. The applied Miller--Weinreich model for sidewise motion of domain walls indicates that this anisotropy results from the peculiarities of KTP crystal lattice. The domain nuclei of dozen nanometer size, imaged by atomic force microscopy method, demonstrate regular hexagonal forms. The orientation of domain walls of the elementary nuclei coincides with the orientation of the facets of macroscopic KTP crystals. The observed strong domain elongation along one principal crystal axis allows us to improve tailoring of ferroelectric domain engineered structures for nonlinear optical converters. {copyright} 2001 American Institute of Physics.

Urenski, P.; Lesnykh, M.; Rosenwaks, Y.; Rosenman, G.; Molotskii, M.

2001-08-15

217

Noise control by sonic crystal barriers made of recycled materials.  

PubMed

A systematic study of noise barriers based on sonic crystals made of cylinders that use recycled materials like absorbing component is reported here. The barriers consist of only three rows of perforated metal shells filled with rubber crumb. Measurements of reflectance and transmittance by these barriers are reported. Their attenuation properties result from a combination of sound absorption by the rubber crumb and reflection by the periodic distribution of scatterers. It is concluded that the porous cylinders can be used as building blocks whose physical parameters can be optimized in order to design efficient barriers adapted to different noisy environments. PMID:21428481

Sánchez-Dehesa, José; Garcia-Chocano, Victor M; Torrent, Daniel; Cervera, Francisco; Cabrera, Suitberto; Simon, Francisco

2011-03-01

218

Materials processing threshold report. 1: Semiconductor crystals for infrared detectors  

NASA Technical Reports Server (NTRS)

An extensive search was performed of the open literature pertaining to infrared detectors to determine what constitutes a good detector and in what way performance is limited by specific material properties. Interviews were conducted with a number of experts in the field to assess their perceptions of the state of the art and of the utility of zero-gravity processing. Based on this information base and on a review of NASA programs in crystal growth and infrared sensors, NASA program goals were reassessed and suggestions are presented as to possible joint and divergent efforts between NASA and DOD.

Sager, E. V.; Thompson, T. R.; Nagler, R. G.

1980-01-01

219

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

PubMed

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

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

220

Artificially structured thin-film materials and interfaces.  

PubMed

The ability to artificially structure new materials on an atomic scale by using advanced crystal growth methods such as molecular beam epitaxy and metal-organic chemical vapor deposition has recently led to the observation of unexpected new physical phenomena and to the creation of entirely new classes of devices. In particular, the growth of materials of variable band gap in technologically important semiconductors such as GaAs, InP, and silicon will be reviewed. Recent results of studies of multilayered structures and interfaces based on the use of advanced characterization techniques such as high-resolution transmission electron microscopy and scanning tunneling microscopy will be presented. PMID:17782249

Narayanamurti, V

1987-02-27

221

Plastic deformation treated as material flow through adjustable crystal lattice  

NASA Astrophysics Data System (ADS)

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.

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

2014-08-01

222

Activating efficient phosphorescence from purely organic materials by crystal design  

NASA Astrophysics Data System (ADS)

Phosphorescence is among the many functional features that, in practice, divide pure organic compounds from organometallics and inorganics. Considered to be practically non-phosphorescent, purely organic compounds (metal-free) are very rarely explored as emitters in phosphor applications, despite the emerging demand in this field. To defy this paradigm, we describe novel design principles to create purely organic materials demonstrating phosphorescence that can be turned on by incorporating halogen bonding into their crystals. By designing chromophores to contain triplet-producing aromatic aldehydes and triplet-promoting bromine, crystal-state halogen bonding can be made to direct the heavy atom effect to produce surprisingly efficient solid-state phosphorescence. When this chromophore is diluted into the crystal of a bi-halogenated, non-carbonyl analogue, ambient phosphorescent quantum yields reach 55%. Here, using this design, a series of pure organic phosphors are colour-tuned to emit blue, green, yellow and orange. From this initial discovery, a directed heavy atom design principle is demonstrated that will allow for the development of bright and practical purely organic phosphors.

Bolton, Onas; Lee, Kangwon; Kim, Hyong-Jun; Lin, Kevin Y.; Kim, Jinsang

2011-03-01

223

Crystal structure and morphology control of calcium oxalate using biopolymeric additives in crystallization  

NASA Astrophysics Data System (ADS)

Using the acid-rich polymeric additives, poly- L-aspartate (polyD), poly- L-glutamate (polyE), and polyacrylate (polyAA), the structure and morphology of calcium oxalate crystals were controlled during crystallization. In crystallization without the polymeric additives, twinned calcium oxalate monohydrate (COM) crystals were preferentially produced. However, the structural shift of calcium oxalate from a monohydrate (COM) to a dihydrate (COD) form occurred gradually when increasing the polymeric additive concentration, then COD crystals were exclusively crystallized beyond certain critical concentrations of the additives. These critical concentrations actually depended on the molecular configurations of the additives that determined the capability to control the crystallization. When increasing the additive concentration far beyond the critical level, shape modifications without structural changes occurred from a normal octahedral shape (bi-pyramid) to a rod shape (elongated octahedral shape), followed by a dumbbell shape, and finally a sphere shape. Due to its high binding affinity to the crystal surface, polyAA exhibited the most effective elongation in the [0 0 1] direction and clearest development of {1 0 0} faces, while polyE had the least effect on the crystals.

Jung, Taesung; Kim, Woo-Sik; Kyun Choi, Chang

2005-05-01

224

Liquid crystal materials and tunable devices for optical communications  

NASA Astrophysics Data System (ADS)

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 in fiber-optic communications. The curing temperature is found to have significant effects on the PSLC performance. The electro-optic properties of nematic polymer network liquid crystal (PNLC) at different curing temperatures are investigated experimentally. At high curing temperature, a high contrast, low drive voltage, and small hysteresis PNLC is obtained as a result of the formed large LC microdomains. With the help of curing temperature effect, it is able to develop PNLC based optical devices with highly desirable performances for optical communications. Such high performance is generally considered difficult to realize for a PNLC. In fact, the poor performance of PNLC, especially at long wavelengths, has hindered it from practical applications for optical communications for a long time. Therefore, the optimal curing temperature effect discovered in this thesis would enable PSLCs for practical industrial applications. Further more, high birefringence LCs play an important role for near infrared photonic devices. The isothiocyanato tolane liquid crystals exhibit a high birefringence and low viscosity. The high birefringence LC dramatically improves the PSLC contrast ratio while keeping a low drive voltage and fast response time. A free-space optical device by PNLC is experimentally demonstrated and its properties characterized. Most LC devices are polarization sensitive. To overcome this drawback, we have investigated the polymer-stabilized cholesteric LC (PSCLC). Combining the curing temperature effect and high birefringence LC, a polarization independent fiber-optical device is realized with over 30 dB attenuation, ˜12 V rms drive voltage and 11/28 milliseconds (rise/decay) response times. A polymer-stabilized twisted nematic LC (PS TNLC) is also proposed as a variable optical attenuator for optical communications. By using the polarization control system, the device is polarization independent. The polymer network in a PS TNLC not only results in a fast response time (0.9/9 milliseconds for rise/decay respectively), but also removes the backflow effect of TNLC which occurs in the high voltage regime. Another major achievement in this thesis is the first demonstration of an electrically tunable LC-infiltrated photonic crystal fiber (PCF). Two different LC PCF configurations are studied. For the first time, electrically tunable LC PCFs are demonstrated experimentally. The guiding mechanism and polarization properties are studied. Preliminary experimental results are also given for the thermo-optical properties of a LC filled air-core PCF. In conclusion, this dissertation has solved important issues related to PSLC and enables its applications as VOAs and light shutters in optical communications. Through experimental investigations of the LC filled PCFs, a new possibility of developing tunable micro-sized fiber devices is opened for optical communications as well.

Du, Fang

225

On the Crystal Structure of Ln  

SciTech Connect

The crystal structures of La{sub 2}O{sub 2}CO{sub 3} II and Nd{sub 2}O{sub 2}CO{sub 3} II have been shown by means of high-resolution powder neutron (PND) and synchrotron X-ray diffraction (SXRD) combined with selected area electron diffraction (SAED) studies to be far more complex than earlier anticipated, owing to ordering of carbonate groups between (Ln{sub 2}O{sub 2}{sup +2}){sub n} layers. In contrast to earlier descriptions, the carbonate groups appear to be rather regular. Relative to an average model, the SAED patterns show additional scattering in the form of closely distributed, but essentially discrete, spots along < 1/3, 1/3, 1 >. Most of the observed scattering, H, can be described as H=G{+-}m q{sub 1}+n q{sub 2}, where G is the Bragg reflections of the underlying average P6{sub 3}/mmc lattice, q1=[1/3, 1/3, {+-}1/2]*, q2=[1/3, 1/3, {+-}2/3]*, and m and n are integers. The additional scattering reflects ordering of the carbonate groups into trigonal layers between the (Ln{sub 2}O{sub 2}{sup +2}){sub n} layers, but it remains open whether q{sub 1} and q{sub 2} represent two separate structures with different stacking sequences of such layers or whether they correspond to an even more complex stacking sequence. In any case, some disorder and rotational domain twinning are present. Two structure models, one for each modulation wave vector, were constructed. Rietveld-type refinements of PND data of La{sub 2}O{sub 2}CO{sub 3} II were performed, approximating the complex, and at least partly disordered, stacking sequence as a two-phase mixture of the two modulated phases. Satisfactory convergence was achieved with R{sub p}=6.4%, R{sub wp}=8.3%, and {chi}{sup 2}=3.32. The isothermal expansivities, {alpha}{sub p}, for La{sub 2}O{sub 2}CO{sub 3} II and Nd{sub 2}O{sub 2}CO{sub 3} II between 298 and 893 K were determined as 2.92x10{sup {minus}5} and 2.70x10{sup {minus}5} K{sup {minus}1}, respectively.

Olafsen, Anja; Larsson, Ann-Kristin; Fjellvaag, Helmer; Hauback, Bjoern C.

2001-04-01

226

The crystal structure of pyridinium hexafluoroantimonate(V  

E-print Network

TNE CRYSTAL STRUCTURE OF PYRIDINIUM HEXAFLUOROANTIMONATE(V) A Thesis By Richard Franklin Copelsnd, Jr, Submitted to the Graduate Scbool of the Agricultural and Mechanical College of Texas in partial fulfillment of the requirements... of Department) August 1963 Abstract CRYSTAL STRUCTURE OF PYRIDINIUM HEXAFLUOROANTIMONATE(V) (August 1963) Richard Franklin Copeland, Jr. , B S. , A. and M. College of Texas Directed by: Dr. Edward A, Meyers The structure of pyridinium hexafluoroantimonate...

Copeland, Richard Franklin

2012-06-07

227

The solution structure of liquid-crystal polymers with small liquid-crystal thermoset maleimides and nadimides  

SciTech Connect

The solution structure of the deuterated liquid-crystal polyamide polymer (LCP) poly(p-phenylene-2-nitroterephthalamide), alone and mixed with small, rodlike, amide, liquid-crystal molecules (LCT) in N-methyl-2-pyrrolidinone (NMP), is studied using small-angle neutron scattering. Measurements were made as a function of LCP concentration using different LCTs mixed at 20 and 40 wt% relative to LCP. Our motivation for studying this system comes from a need to connect solution structure with film morphology in processing these materials for high-performance molecular composites. Our analysis shows that LCP in NMP forms large domain-like structures. The presence of LCT breaks up the LCP domains into smaller structures, some of which are filamentous LCP-LCT aggregates. This result suggests that the simple entropic description of the solution behavior of mixtures of long and short rods is not adequate in describing systems of this type.

Hjelm, R.P.; Douglas, E.P.; Benicewicz, B.C. [Los Alamos National Lab., NM (United States)

1995-03-01

228

Synthesis, Crystal Structure and Thermal Analysis of (TAGH) 2(TNR)  

Microsoft Academic Search

A new energetic compound (TAGH)2(TNR) (TAG: triaminoguanidine, TNR: 2,4,6-trinitroresorcinol) was prepared by reacting triaminoguanidine with 2,4,6-trinitroresorcinol (styphnic acid) in aqueous solution under nitrogen atmosphere, and characterized by elemental analysis and Fourier transform infrared (FTIR) spectra. Its crystal structure was determined by single crystal X-ray diffraction analysis. The crystal belonged to a monoclinic, C 2\\/c space group. The unit cell parameters

Zhenhua Liu; Guojun Ao; Tonglai Zhang; Li Yang; Jianguo Zhang; Yan Zang

2008-01-01

229

Crystal structure of CsâTiSiâOââ  

Microsoft Academic Search

Crystals of a new titanosilicate phase, CsâTiSiâOââ, were grown from a cesium vanadate flux. The compound has monoclinic symmetry, space group C2\\/c, with a = 13.386(5), b = 7.423(3), c = 15.134(5) â«, β = 107.71(3)°, Z = 4. The crystal structure was solved using single crystal X-ray data (MoKα radiation) and refined to R(F) = 0.039 for 1874 unique

I. E. Grey; R. S. Roth; M. L. Balmer

1997-01-01

230

Reconfigurable 3D photonic crystal structures  

NASA Astrophysics Data System (ADS)

The insertion of high dielectric rods in the low dielectric region of photonics crystal enables the optical properties to be reconfigurable. We show that for a square array of holes, the inserted rods define the waveguide region, wavelength of operation and functionality of the photonic crystal device (directional coupler presented). Also are examined the modification of the resonator state's wavelength and field profile when rods are introduced in the central region of two types of quasi-crystals. Based on these results more elaborate reconfigurable devices can be derived.

Gauthier, R. C.

2013-02-01

231

Structural study of Langmuir liquid crystal monolayer  

NASA Astrophysics Data System (ADS)

A systematic study is reported on monolayer characteristics of Ferroelectric Liquid Crystal (FLC) at the air-water interface, using surface pressure and surface potential isotherms at different temperatures. Dipole moment is calculated by using Helmholtz equation. No significant influence from the sub phase temperature was detected because liquid crystal remains in Sm-C* phase in temperature range 5°C-40°C. FLC was deposited on smooth quartz substrate with good transfer ratio. AFM topography reveals uniform deposition of liquid crystals having well defined domains.

Kaur, Ramneek; Raina, K. K.

2014-04-01

232

Novel photonic crystal cavities and related structures.  

SciTech Connect

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.

Luk, Ting Shan

2007-11-01

233

Crystal and molecular structure of 4'-hexyloxyphenyl 4-pentylbenzoate  

NASA Astrophysics Data System (ADS)

The molecular and crystal structure of 4'-hexyloxyphenyl 4-pentylbenzoate, C6H13O-C6H4-COO-C6H4-C5H11, which is a liquid-crystal compound, was determined by X-ray diffraction. This compound forms a nematic phase upon melting. The crystal contains three crystallographically independent molecules. In one of them, the alkyl chain is disordered. This is indicative of the looseness of the crystal packing in the aliphatic region. The crystal structure is stabilized by the following two types of weak directional interactions: hydrogen bonds with the participation of the terminal O atom of the ester group and the C-H group of one of the benzene rings and C-H…?-system interactions. Only one of the three independent molecules is involved in the latter type of interactions. Hence, the structurization of the mesophase is most likely determined by hydrogen bonding.

Gunina, M. A.; Lermontova, E. Kh.; Pestov, S. M.; Kuz'mina, L. G.

2012-09-01

234

Synthesis, characterization, and crystal structures of novel single and mixed-metal framework materials assembled from 2-(4-pyridyl)thiazole-4-carboxylic acid with cobalt, cadmium, and vanadium oxide  

NASA Astrophysics Data System (ADS)

Three new coordination polymers containing 2-(4-pyridyl)thiazole-4-carboxylate (pytac) with cobalt, vanadium oxide, or cadmium iodide have been synthesized solvothermally, isolated, and characterized by single-crystal X-ray diffraction and powder X-ray diffraction. [Co 3(pytac) 6](H 2O) 8 ( 1), which crystallizes in the space group C2/ c ( a = 24.1418(8) Å, b = 17.5088(6) Å, and c = 14.4562(5) Å, ? = 96.0390(10)°), has 1D hexameric water channels that constitute a 14.4% of the unit cell volume. Co 3(pytac) 2(H 2O) 4V 4O 12 ( 2), which crystallizes in the space group P1¯ ( a = 8.6591(5) Å, b = 9.0044(5) Å, and c = 10.6495(6) Å, ? = 67.1160(10)°, ? = 82.6880(10)°, and ? = 83.9880(10)°), is an extension of the former in that it contains Co(H 2O) 4V 4O 12 in addition to the Co-only 2D layers. [CdI(pytac)(H 2O)]·H 2O ( 3), which also crystallizes in the space group P1¯ ( a = 8.2376(4) Å, b = 8.4859(4) Å, and c = 11.1261(5) Å, ? = 68.2020(10)°, ? = 77.5610(10)°, and ? = 69.1230(10)°), exhibits structural characteristics similar to 2, in that both contain 1D chains where the pytac ligand simultaneously engages in three different coordination modes: chelating, single bond coordination, and ?-2 bridging between two metal centers via carboxylate oxygen atoms.

Ellsworth, Joseph M.; Khaliq, Zeeshan M.; Smith, Mark D.; zur Loye, Hans-Conrad

2008-07-01

235

Structural Materials for Innovative Nuclear Systems  

SciTech Connect

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.

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

2011-07-01

236

Crystal structures of drugs: advances in determination, prediction and engineering  

Microsoft Academic Search

Most marketed pharmaceuticals consist of molecular crystals. The arrangement of the molecules in a crystal determines its physical properties and, in certain cases, its chemical properties, and so greatly influences the processing and formulation of solid pharmaceuticals, as well as key drug properties such as dissolution rate and stability. A thorough understanding of the relationships between physical structures and the

Sharmistha Datta; David J. W. Grant

2004-01-01

237

Structural biological materials: critical mechanics-materials connections.  

PubMed

Spider silk is extraordinarily strong, mollusk shells and bone are tough, and porcupine quills and feathers resist buckling. How are these notable properties achieved? The building blocks of the materials listed above are primarily minerals and biopolymers, mostly in combination; the first weak in tension and the second weak in compression. The intricate and ingenious hierarchical structures are responsible for the outstanding performance of each material. Toughness is conferred by the presence of controlled interfacial features (friction, hydrogen bonds, chain straightening and stretching); buckling resistance can be achieved by filling a slender column with a lightweight foam. Here, we present and interpret selected examples of these and other biological materials. Structural bio-inspired materials design makes use of the biological structures by inserting synthetic materials and processes that augment the structures' capability while retaining their essential features. In this Review, we explain this idea through some unusual concepts. PMID:23413348

Meyers, Marc André; McKittrick, Joanna; Chen, Po-Yu

2013-02-15

238

Isomorph invariance of the structure and dynamics of classical crystals  

NASA Astrophysics Data System (ADS)

This paper shows by computer simulations that some crystalline systems have curves in their thermodynamic phase diagrams, so-called isomorphs, along which structure and dynamics in reduced units are invariant to a good approximation. The crystals are studied in a classical-mechanical framework, which is generally a good description except significantly below melting. The existence of isomorphs for crystals is validated by simulations of particles interacting via the Lennard-Jones pair potential arranged into a face-centered cubic (fcc) crystalline structure; the slow vacancy-jump dynamics of a defective fcc crystal is also shown to be isomorph invariant. In contrast, a NaCl crystal model does not exhibit isomorph invariances. Other systems simulated, though in less detail, are the Wahnström binary Lennard-Jones crystal with the MgZn2 Laves crystal structure, monatomic fcc crystals of particles interacting via the Buckingham pair potential and via a purely repulsive pair potential diverging at a finite separation, an ortho-terphenyl molecular model crystal, and SPC/E hexagonal ice. Except for NaCl and ice, the crystals simulated all have isomorphs. Based on previous simulations of liquid models, we conjecture that crystalline solids with isomorphs include most or all formed by atoms or molecules interacting via metallic or van der Waals forces, whereas covalently bonded or hydrogen-bonded crystals are not expected to have isomorphs; crystals of ions or dipolar molecules constitute a limiting case for which isomorphs are only expected when the Coulomb interactions are relatively weak. We briefly discuss the consequences of the findings for theories of melting and crystallization.

Albrechtsen, Dan E.; Olsen, Andreas E.; Pedersen, Ulf R.; Schrøder, Thomas B.; Dyre, Jeppe C.

2014-09-01

239

Band structures of bilayer radial phononic crystal plate with crystal gliding  

NASA Astrophysics Data System (ADS)

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.

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

2014-09-01

240

Structural materials development and databases  

Microsoft Academic Search

Fusion plants will have a large scale and therefore need a high availability and reliability to generate electricity economically. The materials total life cycle controls the choices of crucial plant components such as blankets and divertors to a high degree. Materials applications so far rely on data obtained with fission reactors up to levels of 80dpa. Such fission simulations miss

B. van der Schaaf; E. Diegele; R. Laesser; A. Moeslang

2006-01-01

241

Structural material irradiations in FFTF  

SciTech Connect

Information is presented concerning the Materials Open Test Assembly (MOTA); instrumentation and control system; MOTA neutronic data; pressurized tube specimens; stress-rupture measurements for reactor materials; miniature specimen design; the Interim Examination and Maintenance (IEM) cell at the FFTF; support services; and general information concerning the FFTF.

Not Available

1985-01-01

242

Structural and mechanical studies of cadmium manganese thiocyanate crystal  

NASA Astrophysics Data System (ADS)

Single crystals of cadmium manganese thiocyanate (CMTC) have been synthesized successfully and grown by slow evaporation method. The structural perfection of the grown crystals has been analyzed by High resolution X-ray diffraction (HRXRD), which shows the crystalline perfection of the grown crystal is quite good. Optical behavior was assessed by UV-Vis analysis and found that no absorption in the UV visible region and it may be useful for second harmonic applications. The mechanical hardness of the grown crystals was studied and Vicker's microhardness, Stiffness constant was calculated.

Manikandan, M. R.; Vijayaprasath, G.; babu, G. Anandha; Bhagavannarayan, G.; Vijayan, N.; Ravi, G.

2012-06-01

243

Material Selection for Cryogenic Support Structures  

NASA Astrophysics Data System (ADS)

Design specifications for the support structures of low temperature instrumentation often call for low thermal conductivity between temperature stages, high stiffness, and specific load bearing capabilities. While overall geometric design plays an important role in both overall stiffness and heat conduction between stages, material selection can affect a structure's properties significantly. In this contribution, we suggest and compare several alternative materials to the current standard materials for building cryogenic support structures.

Kramer, Erik; Kellaris, Nicholas; Daal, Miguel; Sadoulet, Bernard; Golwala, Sunil; Hollister, Matthew

2014-09-01

244

Fluoride crystals: materials for near-infrared solid state lasers  

NASA Astrophysics Data System (ADS)

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.

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

2013-07-01

245

Oxide Thermoelectric Materials: A Structure-Property Relationship  

NASA Astrophysics Data System (ADS)

Recent demand for thermoelectric materials for power harvesting from automobile and industrial waste heat requires oxide materials because of their potential advantages over intermetallic alloys in terms of chemical and thermal stability at high temperatures. Achievement of thermoelectric figure of merit equivalent to unity ( ZT ? 1) for transition-metal oxides necessitates a second look at the fundamental theory on the basis of the structure-property relationship giving rise to electron correlation accompanied by spin fluctuation. Promising transition-metal oxides based on wide-bandgap semiconductors, perovskite and layered oxides have been studied as potential candidate n- and p-type materials. This paper reviews the correlation between the crystal structure and thermoelectric properties of transition-metal oxides. The crystal-site-dependent electronic configuration and spin degeneracy to control the thermopower and electron-phonon interaction leading to polaron hopping to control electrical conductivity is discussed. Crystal structure tailoring leading to phonon scattering at interfaces and nanograin domains to achieve low thermal conductivity is also highlighted.

Nag, Abanti; Shubha, V.

2014-04-01

246

Biomineralized structural materials with functional optical properties  

E-print Network

Many biological structural materials exhibit "mechanical property amplification" through their intricate hierarchical composite designs. In the past several decades, significant progress has been achieved in elucidating ...

Li, Ling, Ph. D. Massachusetts Institute of Technology

2014-01-01

247

Analysis of the structure and morphology of fenoxycarb crystals.  

PubMed

In this paper, we have explored the relationship between surface structure and crystal growth and morphology of fenoxycarb (FC). Experimental vs. predicted morphologies/face indices of fenoxycarb crystals are presented. Atomic-scale surface structures of the crystalline particles, derived from experimentally indexed single crystals, are also modelled. Single crystals of fenoxycarb exhibit a platelet-like morphology which closely matches predicted morphologies. The solvent choice does not significantly influence either morphology or crystal habit. The crystal morphology is dominated by the {001} faces, featuring weakly interacting aliphatic or aromatic groups at their surfaces. Two distinct modes of interaction of a FC molecule in the crystal can be observed, which appear to be principal factors governing the microscopic shape of the crystal: the relatively strong collateral and the much weaker perpendicular bonding. Both forcefield-based and quantum-chemical calculations predict that the aromatic and aliphatic terminated {001} faces have comparably high stability as a consequence of weak intermolecular bonding. Thus we predict that the most developed {001} surfaces of fenoxycarb crystals should be terminated randomly, favouring neither aliphatic nor aromatic termination. PMID:25089714

Zeglinski, Jacek; Svärd, Michael; Karpinska, Jolanta; Kuhs, Manuel; Rasmuson, Ake C

2014-09-01

248

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)

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.

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

2013-04-01

249

Crystal Structure of a Cyclotetraicosaphenylene by Peter Mllera  

E-print Network

Crystal Structure of a Cyclotetraicosaphenylene by Peter Müllera ), Isabel Uso�na ), Volker Henselb was performed using SAINT [9], and the data were corrected semiempirically for absorption and other effects

Müller, Peter

250

Three-Dimensional Visualization of Ice Crystals in Frozen Materials by Near-Infrared Imaging Spectroscopy  

NASA Astrophysics Data System (ADS)

Micro Slicer Spectral Imaging System (MSSIS) has been applied to observe the three-dimensional(3-D) structure and distribution of ice crystals formed in biological materials. MSSIS is composed of a micro-slicer, near-infrared (NIR) illuminator and spectral imaging system. NIR Spectroscopic analysis using MSSIS confirmed that there are a water absorption band around 965 nm and an ice absorption band around 1025 nm. Spectroscopic images of a frozen agar gel and a piece of raw beef at 1,025 nm were obtained by the MSSIS. These images showed the ice crystals could be clearly distinguished from the other components by the different absorbance. The average area of ice crystals was 6,253 ?m2, and the average distances of major and minor axis were 111?m and 62?m respectively. In addition, the 3-D re-constructed image of the ice crystal morphology revealed that they were formed along with the direction of heat transfer. The proposed method provided a novel tool to investigate the effects of freezing conditions on the size, morphology and distribution of ice crystals.

Do, Gab-Soo; Ueno, Shigeaki; Sagara, Yasuyuki; Tsuta, Mizuki; Sugiyama, Junichi

251

Detergent structure in tetragonal crystals of OmpF porin  

Microsoft Academic Search

Background: The high-resolution structures of five porins have been solved by X-ray crystallography including the trigonal crystal form of the trimeric OmpF porin from Escherichia coli. In an accompanying article, the structure of the tetragonal form of OmpF porin is presented. In contrast to the trigonal crystal form, the protein surfaces normally in contact with lipids in the membrane are

E Pebay-Peyroula; RM Garavito; JP Rosenbusch; M Zulauf; PA Timmins

1995-01-01

252

Allophycocyanin and phycocyanin crystal structures reveal facets of phycobilisome assembly.  

PubMed

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

Marx, Ailie; Adir, Noam

2013-03-01

253

Three-way crystal-to-crystal reversible transformation and controlled spin switching by a nonporous molecular material.  

PubMed

Porous materials capable of hosting external molecules are paramount in basic and applied research. Nonporous materials able to incorporate molecules via internal lattice reorganization are however extremely rare since their structural integrity usually does not resist the guest exchange processes. The novel heteroleptic low-spin Fe(II) complex [Fe(bpp)(H2L)](ClO4)2·1.5C3H6O (1; bpp = 2,6-bis(pyrazol-3-yl)pyridine, H2L = 2,6-bis(5-(2-methoxyphenyl)pyrazol-3-yl)pyridine) crystallizes as a compact discrete, nonporous material hosting solvate molecules of acetone. The system is able to extrude one-third of these molecules to lead to [Fe(bpp)(H2L)](ClO4)2·C3H6O (2), switching to the high-spin state while experiencing a profound crystallographic change. Compound 2 can be reversed to the original material upon reabsorption of acetone. Single crystal X-ray diffraction experiments on the latter system (1') and on 2 show that these are reversible single-crystal-to-single-crystal (SCSC) transformations. Likewise, complex 2 can replace acetone by MeOH and H2O to form [Fe(bpp)(H2L)](ClO4)2·1.25MeOH·0.5H2O (3) through a SCSC process that also implies a switch to the spin state. The 3?1 transformation through acetone reabsorption is also demonstrated. Besides the spin switching at room temperature, this series of SCSC transformations causes macroscopic changes in color that can be followed by the naked eye. The reversible exchanges of chemicals are therefore easily sensed at the temperature at which these occur, contrary to what is the case for most of the few existing nonporous spin-based sensors, which feature a large temperature gap between the process monitored and the mechanism of detection. PMID:24555786

Costa, José Sánchez; Rodríguez-Jiménez, Santiago; Craig, Gavin A; Barth, Benjamin; Beavers, Christine M; Teat, Simon J; Aromí, Guillem

2014-03-12

254

The crystal structure of faustite and its copper analogue turquoise  

Microsoft Academic Search

The crystal structure of faustite, ZnAI6(P04MOHhAH20, was determined using single-crystal data (Mo-KIX X-radiation, CCD area detector, 1624 unique reflections, RI = 4.91 %, wR2 = 9.23%), and compared with results of a reinvestigation of the structure of its copper analogue turquoise, CuAI6(P04MOH)gAH20 (2737 unique reflections, RI = 2.81%, wR2 = 6.90%). Both are isostructural and crystallize in space group PI,

U. Kolitsch; G. Giester

2000-01-01

255

Gallium arsenide single crystal solar cell structure and method of making  

NASA Technical Reports Server (NTRS)

A production method and structure for a thin-film GaAs crystal for a solar cell on a single-crystal silicon substrate (10) comprising the steps of growing a single-crystal interlayer (12) of material having a closer match in lattice and thermal expansion with single-crystal GaAs than the single-crystal silicon of the substrate, and epitaxially growing a single-crystal film (14) on the interlayer. The material of the interlayer may be germanium or graded germanium-silicon alloy, with low germanium content at the silicon substrate interface, and high germanium content at the upper surface. The surface of the interface layer (12) is annealed for recrystallization by a pulsed beam of energy (laser or electron) prior to growing the interlayer. The solar cell structure may be grown as a single-crystal n.sup.+ /p shallow homojunction film or as a p/n or n/p junction film. A Ga(Al)AS heteroface film may be grown over the GaAs film.

Stirn, Richard J. (Inventor)

1983-01-01

256

Quantitative crystal structure descriptors from multiplicative congruential generators.  

PubMed

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

Hornfeck, Wolfgang

2012-03-01

257

Crystal structure of actinide metals at high compression  

SciTech Connect

The crystal structures of some light actinide metals are studied theoretically as a function of applied pressure. The first principles electronic structure theory is formulated in the framework of density functional theory, with the gradient corrected local density approximation of the exchange-correlation functional. The light actinide metals are shown to be well described as itinerant (metallic) f-electron metals and generally, they display a crystal structure which have, in agreement with previous theoretical suggestions, increasing degree of symmetry and closed-packing upon compression. The theoretical calculations agree well with available experimental data. At very high compression, the theory predicts closed-packed structures such as the fcc or the hcp structures or the nearly closed-packed bcc structure for the light actinide metals. A simple canonical band picture is presented to explain in which particular closed-packed form these metals will crystallize at ultra-high pressure.

Fast, L. [Uppsala Univ. (Sweden). Physics Dept.; Soederlind, P. [Lawrence Livermore National Lab., CA (United States). Physics Dept.

1995-08-01

258

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

NASA Astrophysics Data System (ADS)

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.

Karthi, S.; Girija, E. K.

2014-04-01

259

Structural and thermal characterization of a semiorganic NLO material: l-alanine cadmium chloride  

Microsoft Academic Search

l-Alaninium cadmium chloride (LACC), a semiorganic nonlinear optical material has been synthesized and its single crystal grown and characterized for its thermal, structural, linear and second order nonlinear optical properties. Powder SHG study shows that LACC is 1.5 times efficient as KDP. Its optical transparency goes down to 200nm comparable to the typical borate crystals like potassium pentaborate.

S. Dhanuskodi; K. Vasantha; P. A. Angeli Mary

2007-01-01

260

Structural and thermal characterization of a semiorganic NLO material: L-alanine cadmium chloride  

NASA Astrophysics Data System (ADS)

L-Alaninium cadmium chloride (LACC), a semiorganic nonlinear optical material has been synthesized and its single crystal grown and characterized for its thermal, structural, linear and second order nonlinear optical properties. Powder SHG study shows that LACC is 1.5 times efficient as KDP. Its optical transparency goes down to 200 nm comparable to the typical borate crystals like potassium pentaborate.

Dhanuskodi, S.; Vasantha, K.; Mary, P. A. Angeli

2007-03-01

261

Managing Training Materials with Structured Text Design.  

ERIC Educational Resources Information Center

Describes characteristics of structured text design; benefits of its use in training; benefits for developers of training materials and steps in preparing training materials. A case study illustrating how the structured text design process solved the sales training needs of the Mercedes-Benz Truck Company is presented. (MBR)

Streit, Les D.; And Others

1986-01-01

262

Bulk Crystal Growth of Nonlinear Optical Organic Materials Using Inverted Vertical Gradient Freeze Method  

NASA Technical Reports Server (NTRS)

A new process for producing large bulk single crystals of benzil (C6H5COCOC6H5) is reported in this paper. Good quality crystals have been successfully grown using this approach to crystal growth. This method seems to be very promising for other thermally stable NLO organic materials also. The entire contents vycor crucible 1.5 inch in diameter and 2 inch deep was converted to single crystal. Purity of the starting growth material is also an important factor in the final quality of the grown crystals. The entire crystal can be very easily taken out of the crucible by simple maneuvering. Initial characterization of the grown crystals indicated that the crystals are as good as other crystals grown by conventional Bridgman Stockbarger technique.

Choi, J.; Cruz, Magda; Metzl, R.; Wang, W. S.; Aggarwal, M. D.; Penn, Benjamin G.; Frazier, Donald O.

1998-01-01

263

Prediction of Phase Diagrams for Hard Materials: Application to Boron Crystals  

NASA Astrophysics Data System (ADS)

Hard materials and refractory materials, such as diamond, are generally stable and have high melting points. The phase diagrams of these materials seem to be relatively simple. However, recent progress of high-pressure experiments along with theoretical predictions by density-functional theoretical (DFT) methods has disclosed the richness of new structures, which has attracted the attention of material researchers. An elemental crystal of boron is an extreme case; there are many polymorphic modifications, and it is only recently that the phase diagram has been established. In the course of studying the phase diagram, a new structure of the ?-phase has been discovered. Now, we have to admit that hard materials are rich sources for materials research. Many metastable phases are hidden behind the widely accepted phase diagrams. How to discover these hidden phases is one of the central issues for materials research. In this paper, experiences with predicting the phase diagram of boron by a theoretical approach are described and impacts on materials research, by taking superconductivity research as a working example, are shown. A combination of the microscopic method of DFT and the macroscopic approach of thermodynamics is an extremely powerful tool.

Shirai, Koun

2013-06-01

264

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

DOEpatents

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.

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

1998-01-01

265

Structures and materials technology for hypersonic aerospacecraft  

NASA Technical Reports Server (NTRS)

Major considerations in structural design of a transatmospheric aerospacecraft are discussed. The general direction of progress in structures and materials technology is indicated, and technical areas in structures and materials where further research and development is necessary are indicated. Various structural concepts under study and materials which appear to be most applicable are discussed. Structural design criteria are discussed with particular attention to the factor-of-safety approach and the probabilistic approach. Structural certification requirements for the aerospacecraft are discussed. The kinds of analyses and tests which would be required to certify the structural integrity, safety, and durability of the aerospacecraft are discussed, and the type of test facility needed to perform structural certification tests is identified.

Mccomb, Harvey G., Jr.; Murrow, Harold N.; Card, Michael F.

1990-01-01

266

Inorganic–organic hybrid materials: synthesis and crystal structures of the layered solids [{M(H 2O)(2,2?-bipy)}V 2O 6] (M=Co, Ni)  

Microsoft Academic Search

Two novel inorganic–organic hybrids [Co(H2O)(2,2?-bipy)V2O6] (1) and [Ni(H2O)(2,2?-bipy)V2O6] (2) have been prepared in 70–78% yields by the hydrothermal reactions of V2O5, LiOH·H2O, 2,2?-bipyridine (2,2?-bipy), MSO4·xH2O (M=Co, x=7, 1; M=Ni, x=6, 2), and H2O carried out in Teflon-lined autoclaves at 160 °C for 96 h. The new solids have been characterized by single crystal X-ray structure analyses, manganometric titration, elemental and

M. Ishaque Khan; Elizabeth Yohannes; Samar Ayesh; Robert J Doedens

2003-01-01

267

Hydrothermal synthesis, crystal structure, and magnetic property of a three-dimensional inorganic–organic hybrid material: Mn(H 2O)[HO 3PCH 2NH(CH 2CO 2) 2  

Microsoft Academic Search

A novel three-dimensional inorganic–organic hybrid compound, Mn(H2O)[HO3PCH2NH(CH2CO2)2] from a hydrothermal reaction of Mn (II) ion with N-(phosphonomethyl)iminodiacetic acid (H4PMIDA) was reported. The compound crystallizes in the monoclinic P21\\/n with cell dimensions of a=5.215(5)Å, b=14.111(15)Å, c=12.727(12)Å, ?=93.646(16)°, V=934.6(16)Å3 and Z=4. In this structure each Mn atom is six-coordinated with the carboxylic groups and phosphonic groups to form layers along the bc

Yong Fan; Guanghua Li; Zhan Shi; Dong Zhang; Jianing Xu; Tianyou Song; Shouhua Feng

2004-01-01

268

crystals  

NASA Astrophysics Data System (ADS)

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.

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

2014-07-01

269

Crystal structure control in Au-free self-seeded InSb wire growth.  

PubMed

In this work we demonstrate experimentally the dependence of InSb crystal structure on the ratio of Sb to In atoms at the growth front. Epitaxial InSb wires are grown by a self-seeded particle assisted growth technique on several different III-V substrates. Detailed investigations of growth parameters and post-growth energy dispersive x-ray spectroscopy indicate that the seed particles initially consist of In and incorporate up to 20 at.% Sb during growth. By applying this technique we demonstrate the formation of zinc-blende, 4H and wurtzite structure in the InSb wires (identified by transmission electron microscopy and synchrotron x-ray diffraction), and correlate this sequential change in crystal structure to the increasing Sb/In ratio at the particle-wire interface. The low ionicity of InSb and the large diameter of the wire structures studied in this work are entirely outside the parameters for which polytype formation is predicted by current models of particle seeded wire growth, suggesting that the V/III ratio at the interface determines crystal structure in a manner well beyond current understanding. These results therefore provide important insight into the relationship between the particle composition and the crystal structure, and demonstrate the potential to selectively tune the crystal structure in other III-V compound materials as well. PMID:21346304

Mandl, Bernhard; Dick, Kimberly A; Kriegner, Dominik; Keplinger, Mario; Bauer, Günther; Stangl, Julian; Deppert, Knut

2011-04-01

270

Reaction intermediates discovered in crystal structures of enzymes.  

PubMed

Crystal structures of enzymes have provided valuable information for the reaction mechanisms. Structures of the enzyme complex with different reaction intermediates are particularly valuable. In several cases, these structures of intermediates were discovered accidently, presumably by trapping in the crystal during freezing prior to X-ray data collection. High to atomic resolution structures reveal the detailed geometry of the reaction intermediate and its interactions within the enzyme active site. In other cases, the protein can be crystallized with its substrate, including examples of protease precursors that represent their own substrates. Examples are described of an FAD-dependent dehydrogenase, HIV protease and caspases, where the structures provide snapshots of steps in the reaction and the conformational changes occurring during the reaction. Complementary techniques such as computational chemistry, neutron crystallography, Laue crystallography, and time-resolved spectroscopy can give a more complete picture of the reaction. PMID:22607752

Weber, Irene T; Agniswamy, Johnson; Fu, Guoxing; Shen, Chen-Hsiang; Harrison, Robert W

2012-01-01

271

Three-dimensional structure and defects in colloidal photonic crystals revealed by tomographic scanning transmission X-ray microscopy.  

PubMed

Self-assembled colloidal crystals have attracted major attention because of their potential as low-cost three-dimensional (3D) photonic crystals. Although a high degree of perfection is crucial for the properties of these materials, little is known about their exact structure and internal defects. In this study, we use tomographic scanning transmission X-ray microscopy (STXM) to access the internal structure of self-assembled colloidal photonic crystals with high spatial resolution in three dimensions for the first time. The positions of individual particles of 236 nm in diameter are identified in three dimensions, and the local crystal structure is revealed. Through image analysis, structural defects, such as vacancies and stacking faults, are identified. Tomographic STXM is shown to be an attractive and complementary imaging tool for photonic materials and other strongly absorbing or scattering materials that cannot be characterized by either transmission or scanning electron microscopy or optical nanoscopy. PMID:22260512

Hilhorst, Jan; van Schooneveld, Matti M; Wang, Jian; de Smit, Emiel; Tyliszczak, Tolek; Raabe, Jörg; Hitchcock, Adam P; Obst, Martin; de Groot, Frank M F; Petukhov, Andrei V

2012-02-21

272

Recent global trends in structural materials research  

NASA Astrophysics Data System (ADS)

Structural materials support the basis of global society, such as infrastructure and transportation facilities, and are therefore essential for everyday life. The optimization of such materials allows people to overcome environmental, energy and resource depletion issues on a global scale. The creation and manufacture of structural materials make a large contribution to economies around the world every year. The use of strong, resistant materials can also have profound social effects, providing a better quality of life at both local and national levels. The Great East Japan Earthquake of 11 March 2011 caused significant structural damage in the Tohoku and Kanto regions of Japan. On a global scale, accidents caused by the ageing and failure of structural materials occur on a daily basis. Therefore, the provision and inspection of structural reliability, safety of nuclear power facilities and construction of a secure and safe society hold primary importance for researchers and engineers across the world. Clearly, structural materials need to evolve further to address both existing problems and prepare for new challenges that may be faced in the future. With this in mind, the National Institute for Materials Science (NIMS) organized the 'NIMS Conference 2012' to host an extensive discussion on a variety of global issues related to the future development of structural materials. Ranging from reconstruction following natural disasters, verification of structural reliability, energy-saving materials to fundamental problems accompanying the development of materials for high safety standards, the conference covered many key issues in the materials industry today. All the above topics are reflected in this focus issue of STAM, which introduces recent global trends in structural materials research with contributions from world-leading researchers in this field. This issue covers the development of novel alloys, current methodologies in the characterization of structural materials and fundamental research on structure-property relationships. We are grateful to the authors who contributed to cover these issues, and sincerely hope that our readers will expand their knowledge of emerging international research within the field of structural materials.

Murakami, Hideyuki; Ohmura, Takahito; Nishimura, Toshiyuki

2013-02-01

273

The Durability of Various Crucible Materials for Aluminum Nitride Crystal growth by Sublimation  

SciTech Connect

Producing high purity aluminum nitride crystals by the sublimation-recondensation technique is difficult due to the inherently reactive crystal growth environment, normally at temperature in excess of 2100 C. The durability of the furnace fixture materials (crucibles, retorts, etc.) at such a high temperature remains a critical problem. In the present study, the suitability of several refractory materials for AlN crystal growth is investigated, including tantalum carbide, niobium carbide, tungsten, graphite, and hot-pressed boron nitride. The thermal and chemical properties and performance of these materials in inert gas, as well as under AlN crystal growth conditions are discussed. TaC and NbC are the most stable crucible materials with very low elemental vapor pressures in the crystal growth system. Compared with refractory material coated graphite crucibles, HPBN crucible is better for AlN self-seeded growth, as crystals tend to nucleate in thin colorless platelets with low dislocation density.

Liu,B.; Edgar, J.; Gu, Z.; Zhuang, D.; Raghothamachar, B.; Dudley, M.; Sarua, A.; Kuball, M.; Meyer, H.

2004-01-01

274

Predicting material parameters for intrinsic point defect diffusion in Silicon Crystal Growth  

E-print Network

Predicting material parameters for intrinsic point defect diffusion in Silicon Crystal Growth Bonn, Wegelerstr. 6, 53115 Bonn, Germany, jager@iam.uni-bonn.de 3 Crystal Growth group, research center growth and subsequent annealing of the crystal. In order to qualitatively describe the formation

Bebendorf, Mario

275

Vanadium-doped lithium thiochromite - Properties, crystal structure and electrochemical performance in rechargeable Li cells  

NASA Astrophysics Data System (ADS)

The physicochemical properties and crystal structure of vanadium-doped lithium thiochromite, produced by thermal synthesis in a sulfur melt and a subsequent delithiation in oxygen-containing aqueous suspension, are described. The compound is characterized by a rigid crystal structure, which can sustain the mechanical tensions developed during lithium intercalation and deintercalation upon cycling. The electrochemical performance of this compound as cathode material in lithium secondary cells, specific capacity of 0.15-0.16 mA h/g, mid-discharge voltage of 2.5 V, and cycling efficiency above 99 percent, make it attractive for practical applications.

Moshtev, R.; Geronov, Y.; Balkanov, I.; Puresheva, B.

1991-03-01

276

Crystal structure of a new modification of lithium vanadate Li3(V,P)O4  

NASA Astrophysics Data System (ADS)

The crystal structure of a new phase of lithium vanadate, phosphate Li3(V,P)O4 obtained by hydrothermal synthesis in the Li3PO4-Li2CO3-V2O5-H2O system, is studied by X-ray diffraction ( R = 0.0298): a = 6.3050(12), b = 10.921(2), and c = 4.9450(10)Å; space group Pbn21, Z = 4, and ?calc = 2.543 g/cm3. Specific crystal chemical features of the new compound are analyzed in comparison with related structures having three-dimensional tetrahedral frameworks that offer promise as anode materials in lithiumion batteries.

Yakovleva, E. V.; Yakubovich, O. V.; Dimitrova, O. V.

2014-09-01

277

Crystal structure of a theta-class glutathione transferase.  

PubMed Central

Glutathione S-transferases (GSTs) are a family of enzymes involved in the cellular detoxification of xenotoxins. Cytosolic GSTs have been grouped into four evolutionary classes for which there are representative crystal structures of three of them. Here we report the first crystal structure of a theta-class GST. So far, all available GST crystal structures suggest that a strictly conserved tyrosine near the N-terminus plays a critical role in the reaction mechanism and such a role has been convincingly demonstrated by site-directed mutagenesis. Surprisingly, the equivalent residue in the theta-class structure is not in the active site, but its role appears to have been replaced by either a nearby serine or by another tyrosine residue located in the C-terminal domain of the enzyme. Images PMID:7774571

Wilce, M C; Board, P G; Feil, S C; Parker, M W

1995-01-01

278

Crystal structure, magnetic and electric properties of ternary neodymium stannides  

Microsoft Academic Search

New ternary Nd12Co6Sn and Nd6Co2Sn compounds were found in the Nd-rich part of the investigated Nd–Co–Sn system. The Nd12Co6Sn intermetallic compound crystallizes with the Sm12Ni6In structure type (space group Im3, a=0.9861(2) nm). The crystal structure of the Nd6Co2Sn stannide belongs to the Ho6Co2Ga structure type (space group Immm, a=0.9268(7) nm, b=0.9285(7) nm, c=0.9839(9) nm). A thermally induced transition was observed

V. Babyuk; P. Staszczuk; O. Bodak; Yu. Gorelenko; L. Romaka; Yu. Stadnyk

2004-01-01

279

Symmetry building Monte Carlo-based crystal structure prediction  

NASA Astrophysics Data System (ADS)

Methods are presented that allow for the automatic increase and preservation of symmetry during global optimization of crystal structures. This systematic building of symmetry allows for its incorporation into structure prediction simulations even when the space group information is not known a priori. It is shown that simulations that build and maintain symmetry converge much more rapidly to ground state crystal structures than when symmetry is ignored, allowing for the treatment of unit cells much larger than would otherwise be possible, especially when beginning from the P1 space group.

Michel, Kyle Jay; Wolverton, C.

2014-05-01

280

Hydrothermal syntheses, crystal structures and magnetic properties of two inorganic-organic hybrid materials: [{Cu(phen)}2(VVO2)2VIVO2(H2O)(PO4)2] and [V4O7(2,2'-bpy)2(HPO4)2] (phen=1,10-phenathroline, bpy=bipyridine)  

Microsoft Academic Search

Two two-dimensional inorganic-organic hybrid materials formulated as [{Cu(phen)}2(VVO2)2VIVO2(H2O)(PO4)2] 1 and [V4O7(2,2'-bpy)2(HPO4)2] 2 have been hydrothermally synthesized and characterized by single-crystal X-ray diffraction. Both crystallize in the triclinic space group P1¯ (no. 2), with cell parameters a=8.118(3), b=9.272(3), c=10.348(5)Å, alpha=96.71(1), beta=100.97(1), gamma=104.66(1)°, V=728.5(5)Å3, Z=1 for 1 and a=8.402(4), b=9.270(5), c=9.676(7)Å, alpha=97.10(1), beta=110.29(1), gamma=98.92(1)°, V=685.4(7)Å3, Z=1 for 2. The structure of 1

Xian-Ming Zhang; Hai-Shun Wu; Song Gao; Xiao-Ming Chen

2003-01-01

281

Hydrothermal syntheses, crystal structures and magnetic properties of two inorganic–organic hybrid materials: [{Cu(phen)} 2(V VO 2) 2V IVO 2(H 2O)(PO 4) 2] and [V 4O 7(2,2?-bpy) 2(HPO 4) 2] (phen=1,10-phenathroline, bpy=bipyridine)  

Microsoft Academic Search

Two two-dimensional inorganic–organic hybrid materials formulated as [{Cu(phen)}2(VVO2)2VIVO2(H2O)(PO4)2] 1 and [V4O7(2,2?-bpy)2(HPO4)2] 2 have been hydrothermally synthesized and characterized by single-crystal X-ray diffraction. Both crystallize in the triclinic space group P1? (no. 2), with cell parameters a=8.118(3), b=9.272(3), c=10.348(5)Å, ?=96.71(1), ?=100.97(1), ?=104.66(1)°, V=728.5(5)Å3, Z=1 for 1 and a=8.402(4), b=9.270(5), c=9.676(7)Å, ?=97.10(1), ?=110.29(1), ?=98.92(1)°, V=685.4(7)Å3, Z=1 for 2. The structure of 1

Xian-Ming Zhang; Hai-Shun Wu; Song Gao; Xiao-Ming Chen

2003-01-01

282

Structure and application of polarizer film for thin-film-transistor liquid crystal displays  

Microsoft Academic Search

Thin-film-transistor liquid crystal displays (TFT-LCDs) are the most popular flat panel displays now. Polarizer film is one of the most important components in the TFT-LCDs, which is a multi-layered complex film developed by the technology of stretching film with dichroic materials. In this paper, a systematic review about polarizer film used for TFT-LCDs is given. Structure, property, function and material

Ji Ma; Xin Ye; Bo Jin

2011-01-01

283

Band gap creation using quasiordered structures based on sonic crystals  

Microsoft Academic Search

It is well known that sonic crystals are periodic structures that present acoustic band gaps attenuation centered at frequencies related with the lattice constant of the structure. We present an approach based on genetic algorithms to create band gaps in a predetermined range of frequencies. The mechanism used by genetic algorithms to achieve this objective is the creation of vacancies

V. Romero-García; E. Fuster; L. M. García-Raffi; E. A. Sánchez-Pérez; M. Sopena; J. Llinares; J. V. Sánchez-Pérez

2006-01-01

284

On automation of the procedure for crystal structure model refinement  

SciTech Connect

The methods of automation of the procedure for crystal structure model refinement from experimental diffraction data, implemented in the ASTRA program package, are described. Such tools as statistical tests, parameter scanning, and data scanning reduce the time necessary for structural investigation. At strong correlations between parameters, especially when the data set is limited, parameter scanning has an advantage over the full-matrix refinement.

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

2008-03-15

285

Boron-oxygen polyanion in the crystal structure of tunellite  

USGS Publications Warehouse

The crystal structure of tunellite, SrO??3B2O 3??4H2O, with infinite sheets of composition n[B6O9(OH)2]2-, has cations and water molecules in the spaces within the sheets. Adjacent sheets are held together by hydrogen bonding through the water molecules. The boron-oxygen polyanions provide the first example in hydrated borate crystals of one oxygen linked to three borons.

Clark, J. R.

1963-01-01

286

Photonics of liquid-crystal structures: A review  

Microsoft Academic Search

The original results of studies of the electro-optical and laser effects which have been performed at the Laboratory of Liquid\\u000a Crystals of the Institute of Crystallography, Russian Academy of Sciences, over the last few years are reviewed. Cholesteric\\u000a liquid crystals as vivid representatives of photonic structures and their behavior in an electric field are considered in\\u000a detail. The formation of

S. P. Palto; L. M. Blinov; M. I. Barnik; V. V. Lazarev; B. A. Umanskii; N. M. Shtykov

2011-01-01

287

Tamm states at the interface between a conventional material and a one dimensional photonic crystal with metamaterials  

NASA Astrophysics Data System (ADS)

Using the Green's function formalism, Tamm states of localized modes are investigated at the interface separating auniform conventional material and a one-dimensional semi-infinite photonic crystal consisting of a series of alternating conventional materials and metamaterials. We investigate how the presence of such metamaterials influences the band structure of collective modes that appear in the photonic crystal, with special attention to the power spectrum of collective excitations and the dispersion relations. It is shown that there is one localized backward TE mode with frequencies below the resonance frequency of the metamaterial magnetic permeability and above such frequency there are one forward TM, and two backward TM and TE localized modes.

Becerra O, G.; Granada E, J. C.

2014-12-01

288

Epitaxial growth, structure, and magnetism of epitaxial Ni80Fe20 single-crystal, bicrystal, and quad-crystal films  

E-print Network

Epitaxial growth, structure, and magnetism of epitaxial Ni80Fe20 single-crystal, bicrystal epitaxy MBE growth and structural and magnetic characterizations of high-quality single-crystal, bi the conclusion is made. II. SAMPLE PREPARATION AND MEASUREMENTS The crystal growth was carried out in a MBE

Huang, Jung-Chun

289

Structure of ice crystallized from supercooled water  

PubMed Central

The freezing of water to ice is fundamentally important to fields as diverse as cloud formation to cryopreservation. At ambient conditions, ice is considered to exist in two crystalline forms: stable hexagonal ice and metastable cubic ice. Using X-ray diffraction data and Monte Carlo simulations, we show that ice that crystallizes homogeneously from supercooled water is neither of these phases. The resulting ice is disordered in one dimension and therefore possesses neither cubic nor hexagonal symmetry and is instead composed of randomly stacked layers of cubic and hexagonal sequences. We refer to this ice as stacking-disordered ice I. Stacking disorder and stacking faults have been reported earlier for metastable ice I, but only for ice crystallizing in mesopores and in samples recrystallized from high-pressure ice phases rather than in water droplets. Review of the literature reveals that almost all ice that has been identified as cubic ice in previous diffraction studies and generated in a variety of ways was most likely stacking-disordered ice I with varying degrees of stacking disorder. These findings highlight the need to reevaluate the physical and thermodynamic properties of this metastable ice as a function of the nature and extent of stacking disorder using well-characterized samples. PMID:22232652

Malkin, Tamsin L.; Murray, Benjamin J.; Brukhno, Andrey V.; Anwar, Jamshed; Salzmann, Christoph G.

2012-01-01

290

Synthesis, growth, structural, spectroscopic and optical studies of a semiorganic NLO crystal: Zinc guanidinium phosphate  

NASA Astrophysics Data System (ADS)

The semi-organic nonlinear optical (NLO) crystal, zinc guanidinium phosphate (ZGuP) has been grown through synthesis between zinc sulphate, guanidine carbonate and orthophosphoric acid from its aqueous solution by slow solvent evaporation technique. Solubility of the synthesized material has been determined for various temperatures using water as solvent. The grown crystal has been characterized by powder X-ray diffraction to confirm the crystal structure. Investigation has been carried out to assign the vibrational frequencies of the grown crystals by Fourier transform infrared spectroscopy technique. 1H and 13C FT-NMR have been recorded to elucidate the molecular structure. The optical absorption study confirms the suitability of the crystal for device applications. The second harmonic generation (SHG) efficiency of ZGuP is found to be 1.825 times that of potassium dihydrogen phosphate (KDP). Thermal behavior of the grown crystals has been studied by thermogravimetric and differential thermal analysis. The mechanical properties of the grown crystals have been studied using Vickers microhardness tester.

Suvitha, A.; Murugakoothan, P.

2012-02-01

291

Pericentriolar material structure and dynamics  

PubMed Central

A centrosome consists of two barrel-shaped centrioles embedded in a matrix of proteins known as the pericentriolar material (PCM). The PCM serves as a platform for protein complexes that regulate organelle trafficking, protein degradation and spindle assembly. Perhaps most important for cell division, the PCM concentrates tubulin and serves as the primary organizing centre for microtubules in metazoan somatic cells. Thus, similar to other well-described organelles, such as the nucleus and mitochondria, the cell has compartmentalized a multitude of vital biochemical reactions in the PCM. However, unlike these other organelles, the PCM is not membrane bound, but rather a dynamic collection of protein complexes and nucleic acids that constitute the organelle's interior and determine its boundary. How is the complex biochemical machinery necessary for the myriad centrosome functions concentrated and maintained in the PCM? Recent advances in proteomics and RNAi screening have unveiled most of the key PCM components and hinted at their molecular interactions ( table 1). Now we must understand how the interactions between these molecules contribute to the mesoscale organization and the assembly of the centrosome. Among outstanding questions are the intrinsic mechanisms that determine PCM shape and size, and how it functions as a biochemical reaction hub. PMID:25047613

Woodruff, Jeffrey B.; Wueseke, Oliver; Hyman, Anthony A.

2014-01-01

292

Ultrafast characterization of phase-change material crystallization properties in the melt-quenched amorphous phase.  

PubMed

Phase change materials are widely considered for application in nonvolatile memories because of their ability to achieve phase transformation in the nanosecond time scale. However, the knowledge of fast crystallization dynamics in these materials is limited because of the lack of fast and accurate temperature control methods. In this work, we have developed an experimental methodology that enables ultrafast characterization of phase-change dynamics on a more technologically relevant melt-quenched amorphous phase using practical device structures. We have extracted the crystallization growth velocity (U) in a functional capped phase change memory (PCM) device over 8 orders of magnitude (10(-10) < U < 10(-1) m/s) spanning a wide temperature range (415 < T < 580 K). We also observed direct evidence of non-Arrhenius crystallization behavior in programmed PCM devices at very high heating rates (>10(8) K/s), which reveals the extreme fragility of Ge2Sb2Te5 in its supercooled liquid phase. Furthermore, these crystallization properties were studied as a function of device programming cycles, and the results show degradation in the cell retention properties due to elemental segregation. The above experiments are enabled by the use of an on-chip fast heater and thermometer called as microthermal stage (MTS) integrated with a vertical phase change memory (PCM) cell. The temperature at the PCM layer can be controlled up to 600 K using MTS and with a thermal time constant of 800 ns, leading to heating rates ?10(8) K/s that are close to the typical device operating conditions during PCM programming. The MTS allows us to independently control the electrical and thermal aspects of phase transformation (inseparable in a conventional PCM cell) and extract the temperature dependence of key material properties in real PCM devices. PMID:24798660

Jeyasingh, Rakesh; Fong, Scott W; Lee, Jaeho; Li, Zijian; Chang, Kuo-Wei; Mantegazza, Davide; Asheghi, Mehdi; Goodson, Kenneth E; Wong, H-S Philip

2014-06-11

293

Development of Measurement System for Three-Dimensional Structure of Ice Crystals in Raw Beef Samples  

NASA Astrophysics Data System (ADS)

Micro-Slicer Image Processing System (MSIPS) has been developed for measuring the three-dimensional(3-D) structure and distribution of ice crystals formed in biological materials. The system has functions to reconstruct the 3-D image based on the image data of exposed cross sections obtained by multi-slicing of a frozen sample with the minimum thickness of 1?m and to display the internal structure as well as an arbitrary cross section of the sample choosing observation angles. The effects of freezing conditions on the morphology and distribl1tion of ice crystals were demonstrated quantitatively from the observations of raw beef stained by fluorescent indicator. The 3-D image of the sample demonstrated that the growth of ice columns was restricted by the intrinsic structure of muscle fibers. The proposed method provided a new tool to investigate the effects of freezing conditions on the size, morphology and distribution of ice crystals.

Do, Gab-Soo; Sagara, Yasuyuki; Tabata, Mizuho; Kudoh, Ken-Ichi; Higuchi, Toshiro

294

Silicon dioxide nanoporous structure with liquid crystal for optical sensors  

NASA Astrophysics Data System (ADS)

It has been studied the spectral characteristics of the porous silicon dioxide and cholesteric liquid crystal. It has been shown that doping of the EE1 cholesteric liquid crystal with Fe3O4 magnetite nanoparticles doesn't shift significantly the position of the transmittance minimum of the material. It has been found that the deformation of chiral pitch of cholesteric liquid crystal with magnetite is observed in case of doping of porous nanocomposite host with following shifting of minimum of transmittance into short wavelength direction. It has been shown that influence of carbon monoxide on optical characteristics of the cholesteric liquid crystal with magnetite can be explained by the interaction of CARBON MONOXIDE molecules with magnetite nanodopants.

Sushynskyi, Orest; Vistak, Maria; Gotra, Zenon; Fechan, Andriy; Mikityuk, Zinoviy

2013-05-01

295

Photonic Crystal and Photonic BandGap Structures for Light Extraction and Emission Control  

Microsoft Academic Search

Research into photonic crystal (PhC) and photonic band-gap (PBG) structures has been motivated, from the start, by their possible\\u000a use in controlling, modifying and enhancing the light emission process from high refractive index solid materials. This chapter\\u000a considers the possible role of such structures when incorporated into semiconductor diode based light-emitting devices. Both\\u000a light-emitting diodes (LEDs) and lasers will be

Richard M. De La Rue

296

Revolutionary opportunities for materials and structures study  

NASA Technical Reports Server (NTRS)

The revolutionary opportunities for materials and structures study was performed to provide Government and Industry focus for advanced materials technology. Both subsonic and supersonic engine studies and aircraft fuel burn and DOC evaluation are examined. Year 2010 goal materials were used in the advanced engine studies. These goal materials and improved component aero yielded subsonic fuel burn and DOC improvements of 13.4 percent and 5 percent, respectively and supersonic fuel burn and DOC improvements of 21.5 percent and 18 percent, respectively. Conclusions are that the supersonic study engine yielded fuel burn and DOC improvements well beyond the program goals; therefore, it is appropriate that advanced material programs be considered.

Schweiger, F. A.

1987-01-01

297

Revolutionary opportunities for materials and structures study  

SciTech Connect

The revolutionary opportunities for materials and structures study was performed to provide Government and Industry focus for advanced materials technology. Both subsonic and supersonic engine studies and aircraft fuel burn and DOC evaluation are examined. Year 2010 goal materials were used in the advanced engine studies. These goal materials and improved component aero yielded subsonic fuel burn and DOC improvements of 13.4 percent and 5 percent, respectively and supersonic fuel burn and DOC improvements of 21.5 percent and 18 percent, respectively. Conclusions are that the supersonic study engine yielded fuel burn and DOC improvements well beyond the program goals; therefore, it is appropriate that advanced material programs be considered.

Schweiger, F.A.

1987-02-01

298

Crystal growth and twinned crystal structure of Sr2CaWO6.  

PubMed

Single crystals of Sr(2)CaWO(6) have been prepared by sintering at high temperature. Powder samples were compressed into rods and heated up to 1953 K. This seems a promising new route for further studies of the structure and physical properties of double perovskites. The structural model of Sr(2)CaWO(6) includes a quantitative description of the twinning shown by the diffraction pattern that should be present in almost any single-crystal specimen for this type of compound. PMID:20305344

Madariaga, G; Faik, A; Breczewski, T; Igartua, J M

2010-04-01

299

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

DOEpatents

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

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

1994-08-23

300

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

DOEpatents

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.

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

301

Fabrication of large binary colloidal crystals with a NaCl structure  

PubMed Central

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

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

2009-01-01

302

Crystal structure tuning in GaAs nanowires using HCl.  

PubMed

The use of HCl during growth of nanowires presents new possibilities for controlling the growth dynamics and resulting nanowire properties. In this paper, we investigate the effects of in situ HCl on the growth of Au-seeded GaAs nanowires in a growth regime where both wurtzite and zinc blende crystal structures are possible to achieve. We find that HCl changes the crystal structure of the nanowires from pure wurtzite to defect-free zinc blende. By comparing the growth of wurtzite-zinc blende heterostructures with and without the addition of HCl, it is deduced that HCl mainly interacts with Ga species prior incorporation, reducing the amount of Ga available to contribute to the growth. We conclude that the change in crystal structure is related to the reduction of Ga adatoms, and demonstrate the realization of wurtzite-zinc blende heterostructures with atomically sharp interfaces achieved only by adding HCl. PMID:24931099

Jacobsson, Daniel; Lehmann, Sebastian; Dick, Kimberly A

2014-07-21

303

Compact Couplers for Photonic Crystal Laser-Driven Accelerator Structures  

SciTech Connect

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.

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

304

Crystal structure of simple metals at high pressures  

SciTech Connect

The effects of pressure on the crystal structure of simple (or sp-) elements are analysed in terms of changes in coordination number, packing density, and interatomic distances, and general rules are established. In the polyvalent elements from groups 14-17, the covalently bonded structures tend to transform to metallic phases with a gradual increase in coordination number and packing density, a behaviour normally expected under pressure. Group 1 and 2 metallic elements, however, show a reverse trend towards structures with low packing density due to intricate changes in their electronic structure. Complex crystal structures such as host-guest and incommensurately modulated structures found in these elements are given special attention in this review in an attempt to determine their role in the observed phase-transition sequences.

Degtyareva, Olga (Edinburgh)

2010-10-22

305

New crystal structural families of lanthanide chloride alcohol/water complexes  

SciTech Connect

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.

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

2012-01-01

306

Flicker vortex structures in multiferroic materials  

E-print Network

1 Flicker vortex structures in multiferroic materials Z. Zhao,1,2 X. Ding,2 and E. K. H. Salje1* 1 Department of Earth Sciences, University of Cambridge, Cambridge CB2 3EQ, UK 2 State Key Laboratory for Mechanical Behavior of Materials, Xi...

Zhao, Z.; Ding, X.; Salje, E. K. H.

2014-09-17

307

Introduction to session on materials and structures  

NASA Technical Reports Server (NTRS)

A review was given of the development of composites for aircraft. Supporting base technology and the Aircraft Energy Efficiency Composites Program are included. Specific topics discussed include: (1) environmental effects on materials; (2) material quality and chemical characterization; (3) design and analysis methods; (4) structural durability; (5) impact sensitivity; (6) carbon fiber electrical effects; and (7) composite components.

Vosteen, L. F.

1978-01-01

308

New crystal structures of PII-type ATPases: excitement continues.  

PubMed

P-type ATPases are ATP-powered ion pumps, classified into five subfamilies (PI-PV). Of these, PII-type ATPases, including Ca2+-ATPase, Na+,K+-ATPase and gastric H+,K+-ATPase, among others, have been the most intensively studied. Best understood structurally and biochemically is Ca2+-ATPase from sarcoplasmic reticulum of fast twitch skeletal muscle (sarco(endo)plasmic reticulum Ca2+-ATPase 1a, SERCA1a). Since publication of the first crystal structure in 2000, it has continuously been a source of excitement, as crystal structures for new reaction intermediates always show large structural changes. Crystal structures now exist for most of the reaction intermediates, almost covering the entire reaction cycle. This year the crystal structure of a missing link, the E1·Mg2+ state, finally appeared, bringing another surprise: bound sarcolipin (SLN). The current status of two other important PII-type ATPases, Na+,K+-ATPase and H+,K+-ATPase, is also briefly described. PMID:23871101

Toyoshima, Chikashi; Cornelius, Flemming

2013-08-01

309

Structural Order in Liquids Induced by Interfaces with Crystals  

Microsoft Academic Search

Interfaces between solids and liquids are important for a range of materials processes, including soldering and brazing, liquid-phase sintering, crystal growth, and lubrication. There is a wealth of fundamental studies on solid-liquid interfaces in materials, primarily focused on thermodynamics (relative interface energies and segregation effects) from high-temperature wetting experiments, which is often applied to processing design. Less is known about

Wayne D. Kaplan; Yaron Kauffmann

2006-01-01

310

Relationship between Crystallization Behavior and Structure in Cocoa Butter  

Microsoft Academic Search

Cocoa butter was crystallized statically from the melt to various temperatures in the range of -20 to 26 °C and annealed for up to 45 days. During this period, the polymorphism of the solid state was monitored using differential scanning calorimetry and powder X-ray diffraction. Moreover, the microstructure of the materials was imaged using polarized light microscopy. Below -15 °C,

Alejandro G. Marangoni; Sara E. McGauley

2003-01-01

311

Complementary shapes in columnar liquid crystals: Structural control in homo- and heteronuclear bimetallic assemblies  

SciTech Connect

A comprehensive study of the liquid-crystalline properties of 51 bimetallic compounds based upon 1,3,5-triketonate and 1,3,5,7-tetraketonate ligands is reported. These materials are liquid crystalline when six or more side chains are appended to the mesogenic core, and only columnar phases were observed. Most of the liquid crystals were homonuclear dicopper complexes. Schiff-base derivatives of some of the triketones allowed for the synthesis of heteronuclear bimetallic liquid crystals. The NiCu and NiPd Schiff-base complexes are the first heteronuclear liquid crystals with proximate (strongly interacting) metal centers. Other heteronuclear complexes investigated were not liquid crystalline due to the tendency to retain coordinated solvent or to form strongly associated structures in the absence of axial ligands. The use of complementary shapes was demonstrated as a means to generate average relative organizations (correlations) between the complexes. The presence of these correlated structures was shown through comparisons of the structures, phase behavior, and the immiscibility between materials having the same phase but different shapes. Correlated structures were shown which produce average rotations of 90{degrees} and 180{degrees} between nearest-neighbor molecules. A crystal structure of one compound confirmed that a similar superstructure was exhibited in the solid state. In addition, it was found that the correlated structures exhibit relatively short (3.29 {angstrom}) correlations between the mesogens, thereby allowing for strong intermolecular interactions. The ability to control the orientation and relative position of transition metal centers in liquid crystals has applications in the design of new liquid-crystalline materials with useful magnetic and electronic properties. 32 refs., 8 figs., 8 tabs.

Serrette, A.G.; Lai, C.K.; Swager, T.M. [Univ. of Pennsylvania, Philadelphia, PA (United States)

1994-12-01

312

Electronic structure of the CuBS2 crystal  

NASA Astrophysics Data System (ADS)

The band structure and spectra of the total and projected densities of states of a new crystal of the chalcopyrite family, namely, CuBS2, have been calculated in terms of the density functional theory. It has been found that the crystal is a pseudo-direct-band-gap semiconductor, and the best theoretical estimate of the optical band gap is 3.44 eV. The upper valence band of the CuBS2 crystal basically consists of the contributions from the p states of S atoms and the d states of Cu atoms. The crystal splitting is 0.2 eV. The bottom of the conduction band is basically formed by the sp states of boron and sulfur atoms with an admixture of the s states of copper atoms.

Basalaev, Yu. M.; Gordienko, A. B.; Filippov, S. I.

2012-09-01

313

Internal motion in protein crystal structures  

PubMed Central

The binding states of the substrates and the environment have significant influence on protein motion. We present the analysis of such motion derived from anisotropic atomic displacement parameters (ADPs) in a set of atomic resolution protein structures. Local structural motion caused by ligand binding as well as functional loops showing cooperative patterns of motion could be inferred. The results are in line with proposed protonation states, hydrogen bonding patterns and the location of distinctly flexible regions: we could locate the mobile active site loop in a virus integrase, distinguish the subdomains in RNAse A and hydroxynitrile lyase, and reconstruct the molecular architecture in a xylanase. We demonstrate that the ADP-based motion analysis provides information at high level of detail and that the structural changes needed for substrate attachment or release may be derived from single X-ray structures. PMID:20198682

Schmidt, Andrea; Lamzin, Victor S

2010-01-01

314

Internal motion in protein crystal structures.  

PubMed

The binding states of the substrates and the environment have significant influence on protein motion. We present the analysis of such motion derived from anisotropic atomic displacement parameters (ADPs) in a set of atomic resolution protein structures. Local structural motion caused by ligand binding as well as functional loops showing cooperative patterns of motion could be inferred. The results are in line with proposed protonation states, hydrogen bonding patterns and the location of distinctly flexible regions: we could locate the mobile active site loop in a virus integrase, distinguish the subdomains in RNAse A and hydroxynitrile lyase, and reconstruct the molecular architecture in a xylanase. We demonstrate that the ADP-based motion analysis provides information at high level of detail and that the structural changes needed for substrate attachment or release may be derived from single X-ray structures. PMID:20198682

Schmidt, Andrea; Lamzin, Victor S

2010-05-01

315

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

NASA Astrophysics Data System (ADS)

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.

Liu, Chunlei

316

Current approaches to predicting molecular organic crystal structures  

Microsoft Academic Search

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

Graeme M. Day

2011-01-01

317

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

NASA Astrophysics Data System (ADS)

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.

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

2014-11-01

318

Formation of the structure of gold nanoclusters during crystallization  

SciTech Connect

The structure formation in gold nanoparticles 1.6-5.0 nm in diameter is studied by molecular dynamics simulation using a tight-binding potential. The simulation shows that the initial fcc phase in small Au clusters transforms into other structural modifications as temperature changes. As the cluster size increases, the transition temperature shifts toward the melting temperature of the cluster. The effect of various crystallization conditions on the formation of the internal structure of gold nanoclusters is studied in terms of microcanonical and canonical ensembles. The stability boundaries of various crystalline isomers are analyzed. The obtained dependences are compared with the corresponding data obtained for copper and nickel nanoparticles. The structure formation during crystallization is found to be characterized by a clear effect of the particle size on the stability of a certain isomer modification. Nickel and copper clusters are shown to exhibit common features in the formation of their structural properties, whereas gold clusters demonstrate much more complex behavior.

Gafner, Yu. Ya., E-mail: ygafner@khsu.ru; Goloven'ko, Zh. V.; Gafner, S. L. [Khakassian State University (Russian Federation)] [Khakassian State University (Russian Federation)

2013-02-15

319

Structure of self - assembled two-dimensional spherical crystals  

NASA Astrophysics Data System (ADS)

Dense spherical particles on a flat surface usually pack into a simple triangular lattice, similar to billiard balls at the start of a game. The minimum energy configuration for interacting particles on the curved surface of a sphere, however, presents special difficulties, as recognized already by J.J. Thomson. We describe experimental investigations of the structure of two-dimensional spherical crystals. The crystals, formed by beads self-assembled on water droplets in oil, serve as model systems for exploring very general theories about the minimum energy configurations of particles with arbitrary repulsive interactions on curved surfaces. Above a critical system size we find that crystals develop distinctive high-angle grain boundaries or "scars" not found in planar crystals. The number of excess defects in a scar is shown to grow linearly with the dimensionless system size. First experiments where the melting of the crystal structure was observable will be discussed. Dynamic triangulation methods allow the analysis of the dynamics of the defects. Possible modifications towards mechanically stabilized self assembly structures result in so called Colloidosomes, which are promising for many different encapsulation purposes.

Bausch, Andreas R.

2004-03-01

320

Photonics of liquid-crystal structures: A review  

SciTech Connect

The original results of studies of the electro-optical and laser effects which have been performed at the Laboratory of Liquid Crystals of the Institute of Crystallography, Russian Academy of Sciences, over the last few years are reviewed. Cholesteric liquid crystals as vivid representatives of photonic structures and their behavior in an electric field are considered in detail. The formation of higher harmonics in the periodic distribution of the director field in a helical liquid crystal structure and, correspondingly, the new (anharmonic) mode of electro-optical effects are discussed. Another group of studies is devoted to bistable light switching by an electric field in chiral nematics. Polarization diffraction gratings controlled by an electric field are also considered. The results of studies devoted to microlasers on various photonic structures with cholesteric and nematic liquid crystals are considered in detail. Particular attention is given to the new regime: leaky-mode lasing. Designs of liquid crystal light amplifiers and their polarization, field, and spectral characteristics are considered in the last section.

Palto, S. P., E-mail: palto@online.ru; Blinov, L. M.; Barnik, M. I.; Lazarev, V. V.; Umanskii, B. A.; Shtykov, N. M. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

2011-07-15

321

Crystal structure and microstructure of cholesteryl oleyl carbonate.  

PubMed

The crystal structure as well as the microstructure, i.e., size and strain, of crystallites of cholesteryl oleyl carbonate was determined from X-ray powder diffraction data. The X-ray line broadening was analyzed through the refinement of TCH-pseudo-Voigt function parameters (isotropic effects) and the refinement of multipolar functions, i.e., symmetrized cubic harmonics (anisotropic effects). The crystal structure turns out to be primitive monoclinic, space group Pc, type I monolayer having two molecules per unit cell with parameters: a=18.921±0.006?, b=12.952±0.003?, c=9.276±0.002? and ?=91.32±0.03°. The average size of a well ground specimen of crystallites was 60nm. The average micro-strain, e.g., 45×10(-4) has been tentatively attributed to fatty chain conformational disorder. The unit cell parameters, including the lamellar thickness, of COC crystal is very closely similar to those of another, structurally similar cholesterol ester, e.g., cholesteryl oleate (CO) crystal, space group P2(1), type II monolayer. Type I monolayer structure has been established for COC on the basis of the intensity calculations of the XRD profiles of both CO and COC. The dipolar and structural disorder in a 4:1 molar, binary mixture of CO and COC can be accommodated in an induced smectic phase with a lamellar thickness, which is nearly equal to that of pure CO or pure COC. PMID:20951687

Das, Pradip; De, Joyes

2011-01-01

322

CRYSTAL STRUCTURE ANALYSIS OF A PUTATIVE OXIDOREDUCTASE FROM KLEBSIELLA PNEUMONIAE  

SciTech Connect

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.

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

2009-01-01

323

Integrated design of structures, controls, and materials  

NASA Technical Reports Server (NTRS)

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.

Blankenship, G. L.

1994-01-01

324

A hybrid computational-experimental approach for automated crystal structure solution  

NASA Astrophysics Data System (ADS)

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 NH3BH3; Li2O2, relevant to Li-air batteries; and high-pressure silane, SiH4.

Meredig, Bryce; Wolverton, C.

2013-02-01

325

A preliminary review of organic materials single crystal growth by the Czochralski technique  

NASA Technical Reports Server (NTRS)

The growth of single crystals of organic compounds by the Czochralski method is reviewed. From the literature it is found that single crystals of benzil, a nonlinear optical material with a d sub 11 value of 11.2 + or - 1.5 x d sub 11 value of alpha quartz, has fewer dislocations than generally contained in Bridgman crystals. More perfect crystals were grown by repeated Czochralski growth. This consists of etching away the defect-containing portion of a Czochralski grown crystal and using it as a seed for further growth. Other compounds used to grow single crystals are benzophenone, 12-tricosanone (laurone), and salol. The physical properties, growth apparatus, and processing conditions presented in the literature are discussed. Moreover, some of the possible advantages of growing single crystals of organic compounds in microgravity to obtain more perfect crystals than on Earth are reviewed.

Penn, B. G.; Shields, A. W.; Frazier, D. O.

1988-01-01

326

Crystal structure and vibrational spectral studies of a new organic-inorganic crystal: 4-Benzylpiperidinium trioxonitrate  

NASA Astrophysics Data System (ADS)

Single crystals of a new organic-inorganic crystal, 4-benzylpiperidinium trioxonitrate (4-BPPN) were grown by slow evaporation at room temperature and were characterized by X-ray diffraction, DTA-TG measurement, FT-IR and FT-Raman spectroscopies. The title compound crystallizes in the monoclinic system P21/c at room temperature with the following parameters: a = 12.787(8) Å, b = 9.007(5) Å, c = 11.120(5) Å, ? = 95.974(2)° and Z = 4. Its crystal structure is packing of alternated inorganic and organic layers parallel to (a, c) planes. The different components are connected by a bi-dimensional network of N-H⋯O hydrogen bonds. The ability of ions to form spontaneous three-dimensional structure through N-H⋯O hydrogen bond is fully utilized. These hydrogen bonds give notable vibrational effects. The optimized molecular structure and the vibrational spectra were calculated by the Density Functional Theory (DFT) method using the B3LYP function with the 6-31G(d) basis set. All observed vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our DFT calculations as a primary source of attribution and also by comparison with the previous results for similar compounds. Good consistency is found between the calculated results and the experimental structure, IR, and Raman spectra.

Kessentini, Yassmin; Ben Ahmed, Ali; Al-Juaid, Salih S.; Mhiri, Tahar; Elaoud, Zakaria

2014-08-01

327

Crystal structure and vibrational spectral studies of a new organic-inorganic crystal: 4-Benzylpiperidinium trioxonitrate.  

PubMed

Single crystals of a new organic-inorganic crystal, 4-benzylpiperidinium trioxonitrate (4-BPPN) were grown by slow evaporation at room temperature and were characterized by X-ray diffraction, DTA-TG measurement, FT-IR and FT-Raman spectroscopies. The title compound crystallizes in the monoclinic system P21/c at room temperature with the following parameters: a=12.787(8)Å, b=9.007(5)Å, c=11.120(5)Å, ?=95.974(2)° and Z=4. Its crystal structure is packing of alternated inorganic and organic layers parallel to (a, c) planes. The different components are connected by a bi-dimensional network of N-H?O hydrogen bonds. The ability of ions to form spontaneous three-dimensional structure through N-H?O hydrogen bond is fully utilized. These hydrogen bonds give notable vibrational effects. The optimized molecular structure and the vibrational spectra were calculated by the Density Functional Theory (DFT) method using the B3LYP function with the 6-31G(d) basis set. All observed vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our DFT calculations as a primary source of attribution and also by comparison with the previous results for similar compounds. Good consistency is found between the calculated results and the experimental structure, IR, and Raman spectra. PMID:24755637

Kessentini, Yassmin; Ben Ahmed, Ali; Al-Juaid, Salih S; Mhiri, Tahar; Elaoud, Zakaria

2014-08-14

328

A new approach to hybrid nanocomposite materials with periodic structures.  

PubMed

Hybrid core-shell polymer-semiconductor or polymer-metal microspheres were used in the "bottom-top" approach to production of nanocomposite materials with periodic structures. In the first step CdS and Ag nanocrystals were synthesized in situ on the surface of polymer microspheres using ion exchange between the counter ions in the electrical double layer of latex beads and ions in the liquid medium. In the second step a low-Tg polymeric shell was synthesized on the surface of hybrid particles, which upon annealing of the periodic array of three-layer microbeads formed a matrix. The proposed strategy employing hybrid microspheres as the functional structural blocks shows a new way to produce optically responsive materials with periodicity commensurable with the wavelength of light, an intrinsic property of photonic crystals. PMID:12465942

Zhang, Jiguang; Coombs, Neil; Kumacheva, Eugenia

2002-12-11

329

A structural model for grain boundaries in nanocrystalline materials  

SciTech Connect

Molecular-dynamics simulations have been used to synthesize and characterize a fully dense, three-dimensional, relaxed nanocrystalline material with an average grain size of 4.3 nm by crystallization from the melt. In spite of some striking similarities, the atomic structures of the highly constrained grain boundaries in this material are considerably less ordered and their energies are less anisotropic than those well-known from bicrystal studies. Although this GB phase is neither bulk-glass like nor can it be described in terms of structural models derived from bicrystal studies, the concept of a cement-like phase connecting the nanometer-sized grains, reminiscent of Rosenhains`s amorphous-cement model, describes the observations well.

Phillpot, S.R.; Wolf, D. [Argonne National Lab., Argonne, IL (United States). Materials Science Div.] [Argonne National Lab., Argonne, IL (United States). Materials Science Div.; Gleiter, H. [Forschungszentrum Karlsruhe (Germany)] [Forschungszentrum Karlsruhe (Germany)

1995-10-15

330

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

NASA Astrophysics Data System (ADS)

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.

Chen, Feng

2009-10-01

331

Evidence from Crystal Structures in Regard to Atomic Structures  

Microsoft Academic Search

The distribution of valence electrons in the diamond and similar crystals.-Because of the cubical symmetry, the equivalent scattering power of all the atoms, and the absence of pyro- and piezo-electric effect, the atoms in the diamond cannot be held together as a result of the transfer of electrons from atom to atom. Symmetry requirements also eliminate any cubical arrangement of

Maurice L. Huggins

1926-01-01

332

Graphene as a protein crystal mounting material to reduce background scatter  

PubMed Central

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

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

2013-01-01

333

Crystal structure of catechol O-methyltransferase.  

PubMed

Catechol O-methyltransferase (COMT, EC 2.1.1.6) is important in the central nervous system because it metabolizes catecholamine neurotransmitters such as dopamine. The enzyme catalyses the transfer of the methyl group from S-adenosyl-L-methionine (AdoMet) to one hydroxyl group of catechols. COMT also inactivates catechol-type compounds such as L-DOPA. With selective inhibitors of COMT in combination with L-DOPA, a new principle has been realized in the therapy of Parkinson's disease. Here we solve the atomic structure of COMT to 2.0 A resolution, which provides new insights into the mechanism of the methyl transfer reaction. The co-enzyme-binding domain is strikingly similar to that of an AdoMet-dependent DNA methylase, indicating that all AdoMet methylases may have a common structure. PMID:8127373

Vidgren, J; Svensson, L A; Liljas, A

1994-03-24

334

Crystal structures and morphologies of fractionated milk fat in nanoemulsions.  

PubMed

The triacylglycerol (TAG) crystal structures and morphologies of fractionated milk lipids in nanoemulsions were investigated at 4°C. Droplet size (0.17 versus 1.20?m), lipid composition (stearin versus olein) and cooling rate (1 versus 10°Cmin(-1)) had an influence on the structural properties. Five crystal polymorphs (?, ?'1, ?'2, ?1, and ?2) were formed with either triple and/or double chain length structures in the solid phases of the emulsified systems. X-ray scattering peak intensities were reduced with the nanoemulsion particles. The internal structure of TAG exhibited stacking of individual lamellar layers (3.8-4.2nm). Various anisometric shapes of fat nanoparticles were formed due to a highly sharp curvature of the nano-size droplets. The shape of olein nanoparticles was more polyhedral compared to the stearin. TAG crystals arranged in a planar-layered organisation at the slower cooling rate. These differences imply that the nanometric confinement of oil droplets modifies the fat crystal habit. PMID:25308656

Truong, Tuyen; Morgan, Garry P; Bansal, Nidhi; Palmer, Martin; Bhandari, Bhesh

2015-03-15

335

Unusual Features of Crystal Structures of Some Simple Copper Compounds  

ERIC Educational Resources Information Center

Some simple copper compounds have unusual crystal structures. Cu[subscript 3]N is cubic with N atoms at centers of octahedra formed by 6 Cu atoms. Cu[subscript 2]O (cuprite) is also cubic; O atoms are in tetrahedra formed by 4 Cu atoms. These tetrahedra are linked by sharing vertices forming two independent networks without linkages between them.…

Douglas, Bodie

2009-01-01

336

Crystal Structures of Thermostable Xylose Isomerases from Thermus caldophilus and  

E-print Network

of XI makes it a useful enzyme for converting glucose to fructose for the industrial production of high-fructose corn syrup. However, XIs in general have higher KM and lower kcat for D-glucose than for D of Science and Technology, Daejon 305-333, Korea The crystal structures of highly thermostable xylose

Suh, Se Won

337

Structure of desheptapeptide (B24–B30) insulin in a new crystal form  

Microsoft Academic Search

The structure of desheptapeptide (B24–B30) insulin (DHPI) in a new crystal form (form B) has been determined and refined to\\u000a 0.2 nm resolution. The crystals were obtained under the same crystallization condition as previously reported crystal form\\u000a (form A). The overall structures of the two crystal forms are similar but obvious differences can be observed in crystal packing\\u000a and local

Sujin Bao; Jiping Zhang; Wenrui Chang; Dongcai Liang

1999-01-01

338

Crystal structure of photolysed carbonmonoxy-myoglobin.  

PubMed

Myoglobin is a globular haem protein that reversibly binds ligands such as O2 and CO. Single photons of visible light can break the covalent bond between CO and the haem iron in carbon-monoxy-myoglobin (MbCO) and thus form an unstable intermediate, Mb*CO, with the CO inside the protein. The ensuing rebinding process has been extensively studied as a model for the interplay of dynamics, structure and function in protein reactions. We have used X-ray crystallography at liquid-helium temperatures to determine the structure of Mb*CO to a resolution of 1.5 A. The photodissociated CO lies on top of the haem pyrrole ring C. Comparison with the CO-bound and unligated myoglobin structures reveals that on photodissociation of the CO, the haem 'domes', the iron moves partially out of the haem plane, the iron-proximal histidine bonds is compressed, the F helix is strained and the distal histidine swings towards the outside of the ligand-binding pocket. PMID:7935843

Schlichting, I; Berendzen, J; Phillips, G N; Sweet, R M

1994-10-27

339

Band structures of phononic-crystal plates in the form of a sandwich-layered structure.  

PubMed

This study investigates the propagation of Lamb waves in phononic-crystal plates in the form of a sandwich-layered structure. The composite plates are composed of periodic layers bilaterally deposited on both sides of the homogeneous core layer. Using the analyses of the band structures and the transmission spectra, it is revealed that the core layer may induce significant modulations to the lower-order Lamb modes. The modulations are ascribed to the reshaped particle displacement fields of the eigenmodes. Prominently, the core layer made of soft material (rubber) combines the identical eigenmodes of the periodic layers into a pair of asymmetric and symmetric modes in which case the periodic layers vibrate independently. However, the core layer made of hard material (tungsten) or medium hardness material (silicon) couples the periodic layers tightly, in which case the composites vibrate as a whole. In addition, it is found that the phononic band gaps are very sensitive to the thickness of the core layer; this could be indispensable to practical applications such as bandgap tuning. PMID:22087902

Cheng, Y; Liu, X J; Wu, D J

2011-11-01

340

Crystal Structure and Stereochemistry Study of 2-Substituted Benzoxazole Derivatives  

PubMed Central

The structure of 2-[(4-chlorophenylazo) cyanomethyl] benzoxazole, C15H9ClN4O (I), has triclinic (P1?) symmetry. The structure displays N–H ? N hydrogen bonding. The structure of 2-[(arylidene) cyanomethyl] benzoxazoles, C17H10N2O3 (II), has triclinic (P1?) symmetry. The structure displays C–H ? N, C–H ? C hydrogen bonding. In (I), the chlorophenyl and benzoxazole groups adopt a trans configuration with respect to the central cyanomethyle hydrazone moiety. Compound (II) crystallized with two molecules in the asymmetric unit shows cisoid conformation between cyano group and benzoxazole nitrogen, contrary to (I). In (II) the benzodioxole has an envelope conformation (the C17 atom is the flap atom). The molecular geometry obtained using molecular mechanics (MM) calculations has been discussed along with the results of single crystal analysis. PMID:24944828

Mabied, Ahmed F.; Shalaby, Elsayed M.; Zayed, Hamdia A.; El-Kholy, Esmat; Farag, Ibrahim S. A.; Ahmed, Naima A.

2014-01-01

341

Photonic Crystal Electrode to be Used in Organic LED Structures  

NASA Astrophysics Data System (ADS)

In this work we report the possibility to obtain a high refractive index grid anode directly on the substrate surface by fabricating a relatively large-area photonic crystal (PC) structure using the combinations of electron beam lithography (EBL) and focused ion beam (FIB) techniques. The performance of the realized photonic crystal (PC) structure were enhanced by milling the ITO layer until the glass substrate and by removing the further refractive index jump between the PC and the substrate. The good properties of highly conductive poly(3,4 ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS), ensured a continuous path for the current and a high refractive index jump for the PC structure by filling the holes in the PC structure.

Petti, L.; Rippa, M.; Capasso, R.; Nenna, G.; De Girolamo Del Mauro, A.; La Ferrara, V.; Pacheri Madathil, A.; Minarini, C.

2013-01-01

342

Domain Structures in Nematic Liquid Crystals on a Polycarbonate Surface  

PubMed Central

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

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

2013-01-01

343

Crystal Structure of the Bacillus subtilis Superoxide Dismutase  

SciTech Connect

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.

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

2008-06-01

344

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

Microsoft Academic Search

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

Kazumasa Matusita; Takayuki Komatsu; Ryosuke Yokota

1984-01-01

345

Structure and switching dynamics in ferroelectric crystal and liquid crystal thin films  

NASA Astrophysics Data System (ADS)

The structure and switching dynamics of ferroelectric solid state and liquid crystal thin films were investigated experimentally using x-ray scattering, dielectric measurements, and optical microspectroscopy. Crystalline piezoelectric ferroelectric films, formed by sol-gel and sputter deposition, were developed and analyzed for application as high speed nonvolatile memories. Ferroelectric liquid crystal devices were studied for application as fast electro-optic light valves in spatial light modulator applications. A novel thermo-optical effect in ferroelectric lead magnesium niobate suitable for use in pressure sensing applications was discovered.

Clark, Noel A.; Scott, James F.

1993-03-01

346

Molecular and crystal structures of 4-acylphenyl 4'-alkyloxybenzoates  

NASA Astrophysics Data System (ADS)

The crystal structures of four liquid-crystal (LC) compounds belonging to 4-acylphenyl 4'-alkyloxybenzoates with the general formula C n H2 n + 1-C(O)-C6H4-O-C(O)-C6H4-O-C m H2 m + 1 numbered as 1/6, 1/7, 2/7, and 3/7 (the numbers in the code indicate the ratios of the numbers of alkyl-chain units, n/ m) are determined. Compounds 1/6 and 1/7 form smectic and nematic phases, but they are monotropic mesogens, whereas compounds 2/7 and 3/7 form only an enantiotropic smectic phase. Compound 3/7 crystallizes in two crystal modifications—triclinic with Z' = 2 ( 3/7 tr ) and monoclinic with Z' = 4 (sp. gr. P2, 3/7 mon ). All crystals consist of alternating aromatic and aliphatic regions and are characterized by the presence of weak directional interactions, such as C-H...O hydrogen bonds and ?-stacking interactions. This provides the necessary conditions for the formation of a mesophase, and the existence of two types of structure-forming units is in line with the formation of a smectic phase. An explanation is proposed for the monotropic properties of 1/6 and 1/7.

Konstantinov, I. I.; Churakov, A. V.; Kuz'mina, L. G.

2013-01-01

347

Magnetic assembly of nonmagnetic particles into photonic crystal structures.  

PubMed

We report the rapid formation of photonic crystal structures by assembly of uniform nonmagnetic colloidal particles in ferrofluids using external magnetic fields. Magnetic manipulation of nonmagnetic particles with size down to a few hundred nanometers, suitable building blocks for producing photonic crystals with band gaps located in the visible regime, has been difficult due to their weak magnetic dipole moment. Increasing the dipole moment of magnetic holes has been limited by the instability of ferrofluids toward aggregation at high concentration or under strong magnetic field. By taking advantage of the superior stability of highly surface-charged magnetite nanocrystal-based ferrofluids, in this paper we have been able to successfully assemble 185 nm nonmagnetic polymer beads into photonic crystal structures, from 1D chains to 3D assemblies as determined by the interplay of magnetic dipole force and packing force. In a strong magnetic field with large field gradient, 3D photonic crystals with high reflectance (83%) in the visible range can be rapidly produced within several minutes, making this general strategy promising for fast creation of large-area photonic crystals using nonmagnetic particles as building blocks. PMID:20945882

He, Le; Hu, Yongxing; Kim, Hyoki; Ge, Jianping; Kwon, Sunghoon; Yin, Yadong

2010-11-10

348

Synthesis, crystal structure, and photoluminescence of a zinc metalloporphyrin  

NASA Astrophysics Data System (ADS)

A zinc metalloporphyrin, ZnTCPP(acetone) ( 1) (TCPP = meso-tetra(4-carboxyphenyl)porphyrin), has been prepared via a solvothermal reaction and structurally characterized by single-crystal X-ray diffraction. Compound 1 features an isolated structure with a planar macrocycle and an embedded zinc ion binded to four pyrrole nitrogen atoms and one acetone oxygen atom. Photoluminescent investigation reveals that compound 1 displays an intensive emission in the red region.

Chen, Wen-Tong; Yi, Xiu-Guang; Luo, Zhi-Gang; Fu, Hong-Ru; Liu, Juan

2014-07-01

349

Crystal structure of new AsS2 compound  

NASA Astrophysics Data System (ADS)

AsS2 single crystals have been obtained for the first time from an As2S3 melt at pressures above 6 GPa and temperatures above 800 K in the As2S3 ? AsS + AsS2 reaction. The monoclinic structure of the new high-pressure phase is solved by X-ray diffraction analysis and compared to the structure of high-pressure AsS phase, which was studied previously.

Bolotina, N. B.; Brazhkin, V. V.; Dyuzheva, T. I.; Lityagina, L. M.; Kulikova, L. F.; Nikolaev, N. A.; Verin, I. A.

2013-01-01

350

The crystal structure of gold telluride iodide AuTel  

Microsoft Academic Search

The crystal structure of AuTel has been determined. It is monoclinic with space group P21\\/c, a = 7.3130, b = 7.6242, c = 7.2550 Å, beta = 106.263°, and Z = 4. Intensities were measured on an automatic diffractometer, and the structure was refined, with anisotropic temperature factors, to R = 0.055. With a distorted square-planar coordination by three bridging

J. Fenner; D. Mootz

1978-01-01

351

Estimation of diffusion anisotropy in microporous crystalline materials and optimization of crystal orientation in membranes  

NASA Astrophysics Data System (ADS)

The complex nature of the porous networks in microporous materials is primarily responsible for a high degree of intracrystalline diffusion anisotropy. Although this is a well-understood phenomenon, little attention has been paid in the literature with regards to classifying such anisotropy and elucidating its effect on the performance of membrane-based separation systems. In this paper, we develop a novel methodology to estimate full diffusion tensors based on the detailed description of the porous network geometry through our recent advances for the characterization of such networks. The proposed approach explicitly accounts for the tortuosity and complex connectivity of the porous framework, as well as for the variety of diffusion regimes that may be experienced by a guest molecule while it travels through the different localities of the crystal. Results on the diffusion of light gases in silicalite demonstrate good agreement with results from experiments and other computational techniques that have been reported in the literature. A comprehensive computational study involving 183 zeolite frameworks classifies these structures in terms of a number of anisotropy metrics. Finally, we utilize the computed diffusion tensors in a membrane optimization model that determines optimal crystal orientations. Application of the model in the context of separating carbon dioxide from nitrogen demonstrates that optimizing crystal orientation can offer significant benefit to membrane-based separation processes.

Gounaris, Chrysanthos E.; First, Eric L.; Floudas, Christodoulos A.

2013-09-01

352

CdTe:Ti crystals: materials for optical sensors in the near-IR region  

NASA Astrophysics Data System (ADS)

The Ti-doped CdTe semiinsulating crystals of high optical quality were grown by the vertical Bridgman technique. The complex optical, photoelectric and photorefractive measurements of CdTe doped with Ti atoms were carried out. It allowed to our knowledge for the first time to determine the photorefractive characteristics of these crystals. Studies of the optical absorption and photodiffusion current made it possible to determine the nature and energy structure of impurity and intrinsic defects as well as to establish their role in the photorefractive effect. It was shown that the excited 3T1(P) state is in resonance with the conduction band. As a result of it the auto-ionization of electrons to the conduction band under the laser excitation take place. The energy-level diagram both of impurity and intrinsic defects in the CdTe:Ti crystals was constructed. It was shown that titanium dopant have advantage over other dopants and that CdTe:Ti has better characteristics for a potential applications. Obtained parameters: high optical holographic gain coefficient (up to 0.60 cm-1), low background absorption (about 0.1 - 0.2 cm-1), high optical quality and homogeneity, almost electronic type photoconductivity (electron-hole competition factor equals 0.94) show that this material can be effectively used as sensor components for both optical and photoelectric applications in the near infrared region.

Gnatenko, Yuriy P.; Gamernyk, Roman V.; Borshch, Anatoly O.; Kukhtarev, Nickolai; Kukhtareva, Tatiana; Bukivskij, Petro M.; Faryna, Ivan O.; Volkov, Vladyslav I.; Paranchych, Stepan Y.; Paranchych, Lidia D.

2004-03-01

353

Crystal structure of interleukin 8: Symbiosis of NMR and crystallography  

SciTech Connect

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.

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

354

Crystal growth, spectral, structural and optical studies of ?-conjugated stilbazolium crystal: 4-bromobenzaldehyde-4'-N'-methylstilbazolium tosylate.  

PubMed

Nonlinear optical (NLO) organic compound, 4-bromobenzaldehyde-4'-N'-methylstilbazolium tosylate was synthesized by reflux method. The formation of molecular complex was confirmed from (1)H NMR, FT-IR and FT-Raman spectral analyses. The single crystals were grown by slow evaporation solution growth method and the crystal structure and atomic packing of grown crystal was identified. The morphology and growth axis of grown crystal were determined. The crystal perfection was analyzed using high resolution X-ray diffraction study on (001) plane. Thermal stability, decomposition stages and melting point of the grown crystal were analyzed. The optical absorption coefficient (?) and energy band gap (E(g)) of the crystal were determined using UV-visible absorption studies. Second harmonic generation efficiency of the grown crystal was examined by Kurtz powder method with different particle size using 1064 nm laser. Laser induced damage threshold study was carried out for the grown crystal using Nd:YAG laser. PMID:24531108

Krishna Kumar, M; Sudhahar, S; Bhagavannarayana, G; Mohan Kumar, R

2014-05-01

355

Influence law of structural characteristics on the surface roughness of a magnetorheological-finished KDP crystal.  

PubMed

A new nonaqueous and abrasive-free magnetorheological finishing (MRF) method is adopted for processing potassium dihydrogen phosphate (KDP) crystal due to its low hardness, high brittleness, temperature sensitivity, and water solubility. This paper researches the influence of structural characteristics on the surface roughness of MRF-finished KDP crystal. The material removal by dissolution is uniform layer by layer when the polishing parameters are stable. The angle between the direction of the polishing wheel's linear velocity and the initial turning lines will affect the surface roughness. If the direction is perpendicular to the initial turning lines, the polishing can remove the lines. If the direction is parallel to the initial turning lines, the polishing can achieve better surface roughness. The structural characteristic of KDP crystal is related to its internal chemical bonds due to its anisotropy. During the MRF finishing process, surface roughness will be improved if the structural characteristics of the KDP crystal are the same on both sides of the wheel. The processing results of (001) plane crystal show we can get the best surface roughness (RMS of 0.809 nm) if the directions of cutting and MRF polishing are along the (110) direction. PMID:25402879

Chen, Shaoshan; Li, Shengyi; Hu, Hao; Li, Qi; Tie, Guipeng

2014-11-01

356

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

NASA Astrophysics Data System (ADS)

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.

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

2014-09-01

357

Crystal structure and physical characterization of neotame methanol solvate  

Microsoft Academic Search

The crystal structure of the methanol solvate (empirical formula: 2C20H30N2O5·3CH3OH) of a new dipeptide sweetener, neotame (N-(3,3-dimethylbutyl)-L-a-aspartyl-L-phenylalanine 1-methyl ester), has been determined. Crystal data: a = 9.8989(1), b = 18.1331(1), c = 27.5725(1) Å, orthorhombic, space group P212121, with Z = 4. Each unit cell includes 8 neotame and 12 methanol molecules. Disorder exists in one neotame molecule and one

Zedong Dong; Victor G. Young; Brian E. Padden; Steve A. Schroeder; Indra Prakash; Eric J. Munson; David J. W. Grant

1999-01-01

358

Fractal structures of dendrites in GaSe crystals  

NASA Astrophysics Data System (ADS)

Solidification of melts at substantial supercooling is associated with instability on the growth front. This causes growth of dendrites, which form as a branched tree in a crystal. In the layered melt-grown GaSe crystals dendrites are observed, if growth rates are rather high [N.N. Kolesnikov, E.B. Borisenko, D.N. Borisenko, V.K. Gartman, Influence of growth conditions on microstructure and properties of GaSe crystals, J. Crystal Growth 300 (2) (2007) 294-298]. Models based on solution of the thermal diffusion problem are traditionally used to describe dendrite growth. Solution of this problem requires information about several physical parameters, such as diffusion coefficient, heat conductivity coefficient and supercooling at the solid/liquid interface. The study of scale invariance of dendrites formed in a crystal provides a new approach to solution of the dynamic growth problem. The calculated fractal dimensionality of the experimentally observed dendrites in GaSe crystals is D=1.7. It coincides with dimensionality of the clusters obtained through computer simulation in terms of the model of diffusion-limited aggregation (DLA). This result provides a new approach to description of the dynamics of dendrite growth. We have shown that the dendrite growth mechanism in the layered semiconductor crystals can be described by a two-dimensional DLA model. It is shown that probabilistic simulation can be used to show the development of a dendrite in any material. In contrast to the classical theories of dendrite growth, this approach does not require information on physical parameters.

Kolesnikov, N. N.; Borisenko, E. B.; Borisenko, D. N.; Bozhko, S. I.

2008-07-01

359

Electronic structures of lead iodide based low-dimensional crystals  

NASA Astrophysics Data System (ADS)

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.

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

2003-04-01

360

Zeolitic materials with hierarchical porous structures.  

PubMed

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

Lopez-Orozco, Sofia; Inayat, Amer; Schwab, Andreas; Selvam, Thangaraj; Schwieger, Wilhelm

2011-06-17

361

Investigating crystal microstructure of niobium materials by an x-ray diffraction reciprocal space mapping technique  

NASA Astrophysics Data System (ADS)

An x-ray diffraction reciprocal spacing mapping (RSM) technique was applied to investigate crystal quality of Nb films and bulk materials, relevant to superconducting radio frequency applications. The RSM study used different x-ray penetration depths to study material processes after two different surface treatments: mechanical polishing or energetic condensation (a plasma process). The study revealed the material's microstructure evolution for the two different processes. The RSM plots revealed crystal quality of the materials at different thickness. The novel, differential-depth RSM technique presented in this study substantiated the following facts: (1) For a heteroepitaxial Nb film Nb(100)/MgO(100), a film thickening process, via a cathodic arc-discharge Nb ion deposition (energetic condensation), created a near-perfect single crystal Nb on the surface top layer. (2) For a fine mechanically polished single-crystal bulk Nb material, the microstructure on the top surface layer is more disordered than that at a greater depth.

Yang, Qiguang; Williams, Frances; Zhao, Xin; Reece, Charles; Krishnan, Mahadevan

2014-01-01

362

Structural characteristics and second order nonlinear optical properties of borate crystals  

E-print Network

and related effects of an assigned crystal. It might not only form the basis but also provide an opportunityStructural characteristics and second order nonlinear optical properties of borate crystals D. Xue optical (NLO) responses of some typical borate crystals with various crystal structures have been

Osnabrück, Universität

363

Structural biological materials: Overview of current research  

NASA Astrophysics Data System (ADS)

Through specific biological examples this article illustrates the complex designs that have evolved in nature to address strength, toughness, and weight optimization. Current research is reviewed, and the structure of some shells, bones, antlers, crab exoskeletons, and avian feathers and beaks is described using the principles of materials science and engineering by correlating the structure with mechanical properties. In addition, the mechanisms of deformation and failure are discussed.

Chen, P.-Y.; Lin, A. Y.-M.; Stokes, A. G.; Seki, Y.; Bodde, S. G.; McKittrick, J.; Meyers, M. A.

2008-06-01

364

Crystal structure and mechanistic investigation of the twister ribozyme.  

PubMed

We present a crystal structure at 2.3-Å resolution of the recently described nucleolytic ribozyme twister. The RNA adopts a previously uncharacterized compact fold based on a double-pseudoknot structure, with the active site at its center. Eight highly conserved nucleobases stabilize the core of the ribozyme through the formation of one Watson-Crick and three noncanonical base pairs, and the highly conserved adenine 3' of the scissile phosphate is bound in the major groove of an adjacent pseudoknot. A strongly conserved guanine nucleobase directs its Watson-Crick edge toward the scissile phosphate in the crystal structure, and mechanistic evidence supports a role for this guanine as either a general base or acid in a concerted, general acid-base-catalyzed cleavage reaction. PMID:25038788

Liu, Yijin; Wilson, Timothy J; McPhee, Scott A; Lilley, David M J

2014-09-01

365

Materials Chemistry Issues in the Development of a Single-Crystal Solar/Thermal Refractive Secondary Concentrator  

NASA Technical Reports Server (NTRS)

A translucent crystal concentrates and transmits energy to a heat exchanger, which in turn heats a propellant gas, working gas of a dynamic power system, or a thermopile. Materials are the limiting issue in such a system. Central is the durability of the crystal, which must maintain the required chemical, physical/optical, and mechanical properties as it is heated and cooled. This report summarizes available data to date on the materials issues with this system. We focus on the current leading candidate materials, which are sapphire (Al2O3) for higher temperatures and silica (SiO2) for lower temperatures. We use data from thermochemical calculations; laboratory coupon tests with silica and sapphire; and system tests with sapphire. The required chemical properties include low-vapor pressure and interfacial stability with supporting structural materials. Optical properties such as transmittance and index of refraction must be maintained. Thermomechanical stability is a major challenge for a large, single-crystal ceramic and has been discussed in another report. In addition to the crystal, other materials in the proposed system include refractory metals (Nb, Ta, Mo, W, and Re), carbon (C), and high-temperature ceramic insulation. The major issue here is low levels of oxygen, which lead to volatile refractory metal oxides and rapid consumption of the refractory metal. Interfacial reactions between the ceramic crystal and refractory metal are also discussed. Finally, high-temperature ceramic insulating materials are also likely to be used in this system. Outgassing is a major issue for these materials. The products of outgassing are typically reactive with the refractory metals and must be minimized.

Jacobson, Nathan S.; Biering, Robert C.

2005-01-01

366

Trapping of topological-structural defects in Coulomb crystals.  

PubMed

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

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

2013-03-29

367

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

DOEpatents

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.

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

1998-07-07

368

Crystal and molecular structure of N-methylpiperidine betaine hydrochloride  

NASA Astrophysics Data System (ADS)

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.

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

2003-06-01

369

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

NASA Astrophysics Data System (ADS)

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.

Coleman, David Anthony

2002-08-01

370

Crystal structure of a putative isochorismatase hydrolase from Oleispira antarctica  

PubMed Central

Isochorismatase-like hydrolases (IHL) constitute a large family of enzymes divided into five structural families (by SCOP). IHLs are crucial for siderophore-mediated ferric iron acquisition by cells. Knowledge of the structural characteristics of these molecules will enhance the understanding of the molecular basis of iron transport, and perhaps resolve which of the mechanisms previously proposed in the literature is the correct one. We determined the crystal structure of the apo-form of a putative isochorismatase hydrolase OaIHL (PDB code: 3LQY) from the antarctic ?-proteobacterium Oleispira antarctica, and did comparative sequential and structural analysis of its closest homologs. The characteristic features of all analyzed structures were identified and discussed. We also docked isochorismate to the solved crystal structure by in silico methods, to highlight the interactions of the active center with the substrate. The putative isochorismate hydrolase OaIHL from Oleispira antarctica possesses the typical catalytic triad for IHL proteins. Its active center resembles those IHLs with a D-K-C catalytic triad, rather than those variants with a D-K-X triad. OaIHL shares some structural and sequential features with other members of the IHL superfamily. In silico docking results showed that despite small differences in active site composition, isochorismate binds to in the structure of OaIHL in a similar mode to its binding in phenazine biosynthesis protein PhzD (PDB code 1NF8). PMID:22350524

Goral, Anna M.; Tkaczuk, Karolina L.; Chruszcz, Maksymilian; Kagan, Olga; Savchenko, Alexei; Minor, Wladek

2012-01-01

371

Syntheses, Crystal Structures, and Catalytic Activities of Two Inorganic–Organic Hybrid Materials: [py]2[Hpy]3[PMo12O40]·H2O and [btx]2[Mo8O26]·H2O  

Microsoft Academic Search

Two novel organic–inorganic hybrid supramolecular compounds based on organic cations and POMs, namely, [py]2[Hpy]3[PMo12O40]·H2O (1) and [btx]2[Mo8O26]·H2O (2) [btx = 1,6-bis(triethylmethylammonium)xylol], have been hydrothermally synthesized and characterized by single-crystal x-ray diffraction, infrared (IR) spectroscopy, and thermal gravimetric analysis (TGA). The compound 1 crystallizes in the monoclinic, space group P2(1)\\/c with a = 17.7932(18) Å, b = 19.427(2) Å, c =

Yun-Yin Niu; Hai-Juan Du; Ling-Fang Wang; Wen-Long Dong; Xiao-Rui Lv

2011-01-01

372

Hierarchically Structured Materials for Lithium Batteries  

SciTech Connect

Lithium-ion battery (LIB) is one of the most promising power sources to be deployed in electric vehicles (EV), including solely battery powered vehicles, plug-in hybrid electric vehicles, and hybrid electrical vehicles. With the increasing demand on devices of high energy densities (>500 Wh/kg) , new energy storage systems, such as lithium-oxygen (Li-O2) batteries and other emerging systems beyond the conventional LIB also attracted worldwide interest for both transportation and grid energy storage applications in recent years. It is well known that the electrochemical performances of these energy storage systems depend not only on the composition of the materials, but also on the structure of electrode materials used in the batteries. Although the desired performances characteristics of batteries often have conflict requirements on the micro/nano-structure of electrodes, hierarchically designed electrodes can be tailored to satisfy these conflict requirements. This work will review hierarchically structured materials that have been successfully used in LIB and Li-O2 batteries. Our goal is to elucidate 1) how to realize the full potential of energy materials through the manipulation of morphologies, and 2) how the hierarchical structure benefits the charge transport, promotes the interfacial properties, prolongs the electrode stability and battery lifetime.

Xiao, Jie; Zheng, Jianming; Li, Xiaolin; Shao, Yuyan; Zhang, Jiguang

2013-09-25

373

Hierarchically structured materials for lithium batteries.  

PubMed

The lithium-ion battery (LIB) is one of the most promising power sources to be deployed in electric vehicles, including solely battery powered vehicles, plug-in hybrid electric vehicles, and hybrid electric vehicles. With the increasing demand for devices of high-energy densities (>500 Wh kg(-1)), new energy storage systems, such as lithium-oxygen (Li-O2) batteries and other emerging systems beyond the conventional LIB, have attracted worldwide interest for both transportation and grid energy storage applications in recent years. It is well known that the electrochemical performance of these energy storage systems depends not only on the composition of the materials, but also on the structure of the electrode materials used in the batteries. Although the desired performance characteristics of batteries often have conflicting requirements with the micro/nano-structure of electrodes, hierarchically designed electrodes can be tailored to satisfy these conflicting requirements. This work will review hierarchically structured materials that have been successfully used in LIB and Li-O2 batteries. Our goal is to elucidate (1) how to realize the full potential of energy materials through the manipulation of morphologies, and (2) how the hierarchical structure benefits the charge transport, promotes the interfacial properties and prolongs the electrode stability and battery lifetime. PMID:24067410

Xiao, Jie; Zheng, Jianming; Li, Xiaolin; Shao, Yuyan; Zhang, Ji-Guang

2013-10-25

374

Hierarchically structured materials for lithium batteries  

NASA Astrophysics Data System (ADS)

The lithium-ion battery (LIB) is one of the most promising power sources to be deployed in electric vehicles, including solely battery powered vehicles, plug-in hybrid electric vehicles, and hybrid electric vehicles. With the increasing demand for devices of high-energy densities (>500 Wh kg-1), new energy storage systems, such as lithium-oxygen (Li-O2) batteries and other emerging systems beyond the conventional LIB, have attracted worldwide interest for both transportation and grid energy storage applications in recent years. It is well known that the electrochemical performance of these energy storage systems depends not only on the composition of the materials, but also on the structure of the electrode materials used in the batteries. Although the desired performance characteristics of batteries often have conflicting requirements with the micro/nano-structure of electrodes, hierarchically designed electrodes can be tailored to satisfy these conflicting requirements. This work will review hierarchically structured materials that have been successfully used in LIB and Li-O2 batteries. Our goal is to elucidate (1) how to realize the full potential of energy materials through the manipulation of morphologies, and (2) how the hierarchical structure benefits the charge transport, promotes the interfacial properties and prolongs the electrode stability and battery lifetime.

Xiao, Jie; Zheng, Jianming; Li, Xiaolin; Shao, Yuyan; Zhang, Ji-Guang

2013-10-01

375

Structural materials for large superconducting magnets  

SciTech Connect

Insuring structural integrity of large superconducting magnet systems requires knowledge of the low temperature behavior of many materials. This review describes recent research on alloys, nonmetallics and conductor composites related to their structural roles in these magnets. Special attention is paid to joining methods and their effect on the structure. It is encouraging to note that a reasonable amount of data are now available on a number of commercial alloys. It is somewhat disconcerting to see a rapid increase in design stress levels over the past several years, during which time few large magnets have been put into operation. 30 refs.

Fickett, F.R.; McHenry, H.I.

1981-09-01

376

Random hcp and fcc structures in thermoresponsive microgel crystals  

NASA Astrophysics Data System (ADS)

Monodisperse thermoresponsive poly(N-isopropylacrylamide) (PNIPAM) microgel particles having a diameter of 520 nm were synthesized by free-radical precipitation polymerization and centrifuged to obtain a concentrated suspension. The centrifuged mother suspension was made to self-order into a crystalline state by repeated annealing beyond the volume phase transition (VPT) of the particles. We report here the three-dimensional (3D) real space structure, determined using a confocal laser scanning microscope, of PNIPAM microgel crystal samples prepared by two different recrystallized routes: (1) solidifying a shear melted colloidal liquid (referred as as-prepared sample) and (2) slow cooling of a colloidal liquid (referred as recrystallized sample). We have recorded images of several regions of the crystal with each region containing 15 horizontal crystal planes for determining the in-plane [two-dimensional (2D)] and 3D pair-correlation functions. The 2D pair-correlation function g(r) revealed hexagonal long-range order of particles in the layers with a lattice constant of 620 nm. The analysis of stacking sequence of layers recorded on as-prepared sample has revealed the existence of stacking disorder with an average stacking probability ?~0.42. This value of ? together with the analysis of 3D pair-correlation function determined from particle positions revealed the structure of microgel crystals in the as-prepared sample to be random hexagonal close packing. We report the first observation of a split second peak in the 3D g(r) of the microgel crystals obtained from a shear melted liquid. Upon melting the sample above VPT and recrystallizing it the split second peak disappeared and the crystals are found to have a face centered cubic (fcc) structure with ?~0.95. From simulations, the split second peak is shown to arise from the displacement of some of the B-planes from the ideal hcp positions. The present results are discussed in light of those reported for charged and hard sphere colloidal crystals and plausible reasons for observing two different structures are also explained.

Brijitta, J.; Tata, B. V. R.; Joshi, R. G.; Kaliyappan, T.

2009-08-01

377

Crystal structure of four-stranded Oxytricha telomeric DNA  

NASA Technical Reports Server (NTRS)

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.

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

1992-01-01

378

Rigidity analysis of protein biological assemblies and periodic crystal structures  

PubMed Central

Background We initiate in silico rigidity-theoretical studies of biological assemblies and small crystals for protein structures. The goal is to determine if, and how, the interactions among neighboring cells and subchains affect the flexibility of a molecule in its crystallized state. We use experimental X-ray crystallography data from the Protein Data Bank (PDB). The analysis relies on an effcient graph-based algorithm. Computational experiments were performed using new protein rigidity analysis tools available in the new release of our KINARI-Web server http://kinari.cs.umass.edu. Results We provide two types of results: on biological assemblies and on crystals. We found that when only isolated subchains are considered, structural and functional information may be missed. Indeed, the rigidity of biological assemblies is sometimes dependent on the count and placement of hydrogen bonds and other interactions among the individual subchains of the biological unit. Similarly, the rigidity of small crystals may be affected by the interactions between atoms belonging to different unit cells. We have analyzed a dataset of approximately 300 proteins, from which we generated 982 crystals (some of which are biological assemblies). We identified two types of behaviors. (a) Some crystals and/or biological assemblies will aggregate into rigid bodies that span multiple unit cells/asymmetric units. Some of them create substantially larger rigid cluster in the crystal/biological assembly form, while in other cases, the aggregation has a smaller effect just at the interface between the units. (b) In other cases, the rigidity properties of the asymmetric units are retained, because the rigid bodies did not combine. We also identified two interesting cases where rigidity analysis may be correlated with the functional behavior of the protein. This type of information, identified here for the first time, depends critically on the ability to create crystals and biological assemblies, and would not have been observed only from the asymmetric unit. For the Ribonuclease A protein (PDB file 5RSA), which is functionally active in the crystallized form, we found that the individual protein and its crystal form retain the flexibility parameters between the two states. In contrast, a derivative of Ribonuclease A (PDB file 9RSA), has no functional activity, and the protein in both the asymmetric and crystalline forms, is very rigid. For the vaccinia virus D13 scaffolding protein (PDB file 3SAQ), which has two biological assemblies, we observed a striking asymmetry in the rigidity cluster decomposition of one of them, which seems implausible, given its symmetry. Upon careful investigation, we tracked the cause to a placement decision by the Reduce software concerning the hydrogen atoms, thus affecting the distribution of certain hydrogen bonds. The surprising result is that the presence or lack of a very few, but critical, hydrogen bonds, can drastically affect the rigid cluster decomposition of the biological assembly. Conclusion The rigidity analysis of a single asymmetric unit may not accurately reflect the protein's behavior in the tightly packed crystal environment. Using our KINARI software, we demonstrated that additional functional and rigidity information can be gained by analyzing a protein's biological assembly and/or crystal structure. However, performing a larger scale study would be computationally expensive (due to the size of the molecules involved). Overcoming this limitation will require novel mathematical and computational extensions to our software. PMID:24564201

2013-01-01

379

BE.442 Molecular Structure of Biological Materials, Fall 2005  

E-print Network

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 ...

Zhang, Shuguang, Dr.

380

BE.442 Molecular Structure of Biological Materials, Fall 2002  

E-print Network

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 ...

Zhang, Shuguang, Dr.

381

Probabilistic analysis of a materially nonlinear structure  

NASA Technical Reports Server (NTRS)

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.

Millwater, H. R.; Wu, Y.-T.; Fossum, A. F.

1990-01-01

382

Crystal Structure of a Hyperactive Escherichia coli Glycerol Kinase Mutant Gly230 f Asp Obtained Using Microfluidic Crystallization Devices,  

E-print Network

Crystal Structure of a Hyperactive Escherichia coli Glycerol Kinase Mutant Gly230 f Asp Obtained ABSTRACT: The crystal structure of an Escherichia coli glycerol kinase mutant Gly230 f Asp (GKG230D GK monomer conformations in the presence of glycerol and in the absence of a nucleotide substrate

Quake, Stephen R.

383

Utilization and Modification of Perovskite-Type Layered Structures as Inorganic-Organic Hybrid Materials  

Microsoft Academic Search

The aromatic ammonium-based layered halide compounds were obtained of bis(4-nitroanilinium)tetrachlorocadmate and bis(2-methyl-4-nitroanilinium) tetrachlorocadmate, aiming at a new type of inorganic-organic hybrid layered material. X-ray diffraction analyses of the single crystals revealed that both of the crystals take an alternate layered structure of the organic bilayer and the inorganic sheet. Cadmium ion and chloride anions form six-coordinated octahedra whose corner anions

Reiko Azumi; Kazumasa Honda; Midori Goto; Junji Akimoto; Yoshinao Oosawa; Hiroaki Tachibana; Motoo Tanaka; Mutsuyoshi Matsumoto

1996-01-01

384

The Crystal and Molecular Structure of Acetatochlorobis(4-methylpyridine)oxovanadium (IV)  

NASA Technical Reports Server (NTRS)

The crystal and molecular structure of the title compound, VOCl(O2CCH3)(4-CH3C5H4N)2, has been determined by single-crystal x-ray diffraction. The material crystallizes in the space group P 1(bar) (#2) with a = 7.822(2), b = 8.023(l), c = 14.841(2) Angstroms, alpha = 99.73(l), beta = 91.41(l), and gamma = 117.13(l). The coordination geometry around the vanadium is a highly distorted octahedron. The molecule is remarkable for being a monomeric oxovanadium (IV) carboxylate. A generalized synthetic strategy is proposed for the preparation of oxovanadium (IV) monomers.

Schupp, John D.; Hepp, Aloysius F.; Duraj, Stan A.; Richman, Robert M.; Fanwick, Phillip E.; Hakimzadeh, Roshanak (Technical Monitor)

2001-01-01

385

Micro-spectroscopic mapping: revealing internal structures of zircon crystals  

NASA Astrophysics Data System (ADS)

Natural zircon crystals typically deviate from perfect crystallinity and ideal chemical composition. If non-ideality features are not homogeneously distributed within a crystal but show a heterogeneity pattern, this is referred to as its "internal structure". Internal structures of zircon are mostly first caused by the heterogeneous incorporation of trace elements during crystal growth. Over time, these primary patterns may become more complex after being overprinted by radioactive self-irradiation and heterogeneous alteration or recrystallization. Internal structures may provide valuable information about the origin and post-growth history of zircon crystals. Further, they need to be recognized for sound microprobe dating, for instance to avoid biased results when straddling zones of different age. Revealing internal structures has thus become an important tool in zircon research. It is mostly done by means of backscattered electrons or cathodoluminescence imaging. These two techniques are advantageous over optical microscopy in the cross-polarized mode as the volume resolution is better and simple polished mounts instead of doubly-sided sections are needed. A disadvantage, however, is that the impact of electron beam during analysis causes local structural changes. Quantitative studies of the real structure of zircon samples, such as determination of the degree of the radiation damage, is therefore tainted with potential uncertainty when being done after electron probe analysis. As an alternative, we present images of internal zircon structures generated through visible laser excitation and mapping of the Raman and photoluminescence light. Due to the time-consuming mapping procedure, such images will perhaps not be routinely used. For detailed studies, however, they may provide most valuable information. Photoluminescence maps provide, for instance, information on both the distribution of rare earth elements (band integrals) and the short-range order (band broadening) whereas Raman-based images are most sensitive for revealing patterns of heterogeneous radiation damage. Application of micro-spectroscopic mappings to the study of zircon crystals from the Gold Butte block, Nevada, and the Adirondack Mountains, New York State, are presented.

Nasdala, L.; Reiners, P. W.; Hanchar, J. M.

2003-04-01

386

Crystal structure of BIS(Betaine) hydrochloride monohydrate  

NASA Astrophysics Data System (ADS)

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.

Chen, Xiao-Ming; Mak, Thomas C. W.

1990-11-01

387

Crystal structure of bis(pyridine betaine) hydrochloride monohydrate  

NASA Astrophysics Data System (ADS)

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.

Xiao-Ming, Chen; Mak, Thomas C. W.

1990-04-01

388

Electrical test structures replicated in silicon-on-insulator material  

SciTech Connect

Measurements of the linewidths of submicrometer features made by different metrology techniques have frequently been characterized by differences of up to 90 nm. The purpose of the work reported here is to address the special difficulties that this phenomenon presents to the certification of reference materials for the calibration of linewidth-measurement instruments. Accordingly, a new test structure has been designed, fabricated, and undergone preliminary tests. Its distinguishing characteristics are assured cross-sectional profile geometries with known side-wall slopes, surface planarity, and compositional uniformity when it is formed in mono-crystalline material at selected orientations to the crystal lattice. To allow the extraction of electrical linewidth, the structure is replicated in a silicon film of uniform conductivity which is separated from the silicon substrate by a buried oxide layer. The utilization of a Silicon-On-Insulator (SKI) substrate further allows the selective removal of substrate material from local regions below the reference features, thus facilitating measurements by optical and electron-beam transmission microscopy. The combination of planar feature surfaces having known side-wall slopes is anticipated to eliminate factors which are believed to be responsible for methods divergence in linewidth measurements, a capability which is a prerequisite for reliable certification of the linewidths of features on reference materials.

Cresswell, M.W.; Ghoshtagore, R.N.; Allen, R.A.; Linholm, L.W.; Villarrubia, J.S. [National Inst. of Standards and Technology, Gaithersburg, MD (United States); Sniegowski, J.J. [Sandia National Labs., Albuquerque, NM (United States)

1996-02-27

389

Rheology, microrheology and structure of soft materials  

NASA Astrophysics Data System (ADS)

We study the relationship between the bulk rheological properties and the micron-scale structure and rheology of different types of soft materials. The materials studied are Laponite, a colloidal clay suspension; Carbopol, a dispersion of microgel particles; hydroxyethyl cellulose, a linear polymer solution; and hydrophobically modified hydroxyethyl cellulose, an associative polymer. Bulk properties are measured using conventional shear rheometry. The micron-scale measurements are performed using techniques based on multiple particle tracking and dynamic light scattering. From the thermal motion of suspended tracer particles, we obtain information about the local structure and viscoelastic properties of the materials. We investigate the evolution of Laponite from a liquid to a gel and find that the process is length-scale dependent. We study the properties of Carbopol as a function of microgel concentration and find that as concentration increases, a jamming transition occurs which is related to the onset of yield stress on the bulk scale. We compare the viscoelastic properties of hydroxyethylcellulose and its associative derivative and observe that the hydrophobic interactions in the latter lead to much slower dynamics than in the unmodified polymer. A study of the stress relaxation in hydroxyethylcellulose showed that it depended on both the wait time after the application and removal of a large strain and on the type and magnitude of the deformation applied. Our work exploits the unique ability of microrheological techniques to probe both the rheology and structure of soft materials on the microscopic scale, which enables a better understanding of the relationship between bulk scale properties and microscopic structure in these systems. Keywords. Rheology, microrheology, soft materials, particle tracking, dynamic light scattering, viscoelasticity, yield stress, gelation, polymers.

Oppong, Felix K.

390

Acetylcholinesterase inhibition by fasciculin: Crystal structure of the complex  

Microsoft Academic Search

The crystal structure of the snake toxin fasciculin, bound to mouse acetylcholinesterase (mAChE), at 3.2 Å resolution reveal s a synergistic three-point anchorage consistent with the picomolar dissociation constant of the complex. Loop II of fasciculin contains a cluster of hydrophobic residues that interact with the peripheral anionic site of the enzyme and sterically occlude substrate access to the catalytic

Yves Bourne; Palmer Taylor; Pascale Marchot

1995-01-01

391

Lithium niobate: Summary of physical properties and crystal structure  

Microsoft Academic Search

Ferroelectric lithium niobate (LiNbO3) is widely used in integrated and guided-wave optics because of its favorable optical, piezoelectric, electro-optic, elastic, photoelastic, and photorefractive properties. However, detailed summaries of its pertinent physical properties and crystal structure are not readily available. In this tutorial paper, the important tensor physical properties and their mathematical descriptions are compiled and presented. The essential features of

R. S. Weis; T. K. Gaylord

1985-01-01

392

Crystal structures explain functional properties of two E. coli porins  

Microsoft Academic Search

Porins form aqueous channels that aid the diffusion of small hydrophilic molecules across the outer membrane of Gram-negative bacteria. The crystal structures of matrix porin and phosphoporin both reveal trimers of identical subunits, each subunit consisting of a 16-stranded anti-parallel beta-barrel containing a pore. A long loop inside the barrel contributes to a constriction of the channel where the charge

S. W. Cowan; T. Schirmer; G. Rummel; M. Steiert; R. Ghosh; R. A. Pauptit; J. N. Jansonius; J. P. Rosenbusch

1992-01-01

393

Crystal structure of an H\\/ACA box ribonucleoprotein particle  

Microsoft Academic Search

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

Ling Li; Keqiong Ye

2006-01-01

394

Crystal Structures of Cisplatin Bound to a Human Copper Chaperone  

SciTech Connect

Copper trafficking proteins, including the chaperone Atox1 and the P{sub 1B}-type ATPase ATP7B, have been implicated in cellular resistance to the anticancer drug cisplatin. We have determined two crystal structures of cisplatin-Atox1 adducts that reveal platinum coordination by the conserved CXXC copper-binding motif. Direct interaction of cisplatin with this functionally relevant site has significant implications for understanding the molecular basis for resistance mediated by copper transport pathways.

Boal, Amie K.; Rosenzweig, Amy C.; (NWU)

2010-08-16

395

Incommensurate composite crystal structure of scandium-II  

SciTech Connect

The long-unknown crystal structure of the high pressure phase scandium-II was solved by powder x-ray diffraction and was found to have tetragonal host channels along the c axis and guest chains that are incommensurate with the host, as well as the high pressure phases of Ba, Sr, Bi, and Sb. The pressure dependences of the lattice constants, the incommensurability, the atomic distances, and the atomic volume were investigated.

Fujihisa, Hiroshi; Gotoh, Yoshito; Yamawaki, Hiroshi; Sakashita, Mami; Takeya, Satoshi; Honda, Kazumasa [National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565 (Japan); Akahama, Yuichi; Kawamura, Haruki [Graduate School of Material Science, University of Hyogo, 3-2-1 Koto, Kamigohri, Hyogo 678-1297 (Japan)

2005-10-01

396

Micro-machined infrared emitter with metallic photonic crystals structure  

NASA Astrophysics Data System (ADS)

Infrared emitter (IR) with photonic crystal structure formed by a hexagonal array of holes has been designed. The processes for fabricating the emitter are developed basing on using silicon-on-insulator (SOI) wafer. The emission spectrum of the IR emitter is measured with spectroradiometer. The experimental results show that the infrared emitter exhibits a strong narrow-band emission in middle infrared range. The wavelengths of the measured emission peaks agree well with the theoretical prediction.

Li, Fangqiang; San, Haisheng; Cheng, Meijing; Chen, Xuyuan

2009-05-01

397

Interferometric studies of domain structures in potassium niobate single crystals  

Microsoft Academic Search

Interferometric studies of domain structures in KNbO3 single crystals, grown by using excess of K2CO3 as a flux are reported. The surface deformations produced on the pseudocubic (001) planes by the stable patterns of 90°, 60° and 180° domains have been studied and discussed. If the observed plane is not the plane of the shear, the 90° domains are inclined

K G Deshmukh; S G Ingle

1971-01-01

398

Structural materials: understanding atomic scale microstructures  

SciTech Connect

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.

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

399

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

NASA Astrophysics Data System (ADS)

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.

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

2014-03-01

400

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.

2011-10-11

401

Growth and structural, optical, and electrical properties of zincite crystals  

SciTech Connect

An X-ray diffraction study of ZnO crystals grown by the hydrothermal method has revealed reflections that give grounds to assign them to the sp. gr. P3 rather than to P6{sub 3}mc. The distribution of Zn1, Zn2, O1, and O2 over structural positions, along with vacancies and incorporated zinc atoms, explains the dissymmetrization observed in terms of the kinetic (growth) phase transition of the order-disorder type, which is caused by ordering Zn and O atoms over structural positions. The color of crystals of refined compositions (Zn{sub 0.975}{open_square}{sub 0.025})Zn{sub i(0.015)}(O{sub 0.990}{open_square}{sub 0.010}) (green) and (Zn{sub 0.965}{open_square}{sub 0.035})Zn{sub i(0.035)}O (bright green) is related to different oxygen contents, which is confirmed by the results of electron probe X-ray microanalysis and absorption spectroscopy. The degree of the structural quality of crystals, their resistivity, and activation energy are also related to oxygen vacancies.

Kaurova, I. A., E-mail: kaurova_irina@mail.ru [Moscow Open State University (Russian Federation); Kuz'micheva, G. M. [Lomonosov State Academy of Fine Chemical Technology (Russian Federation)] [Lomonosov State Academy of Fine Chemical Technology (Russian Federation); Rybakov, V. B. [Moscow State University (Russian Federation)] [Moscow State University (Russian Federation)

2013-03-15

402

Effect of material properties on reverse flow in nematic liquid crystal devices with homeotropic alignment  

NASA Astrophysics Data System (ADS)

Reverse flow is undesirable in liquid crystal devices with vertical alignment. The influence of the material properties on the onset of backflow is investigated for commercially available negative dielectric liquid crystals. It is shown that the threshold voltage VBF for the occurrence of backflow is an important material characteristic. This threshold is relevant for applications and a large value is desired in devices to avoid backflow while keeping a wide applicable voltage range. Accurate finite element simulation of the liquid crystal hydrodynamics allows extraction of VBF and the unknown Miesowicz coefficients ?ij. The resulting values are tabulated at 20.0 °C.

Vanbrabant, Pieter J. M.; Beeckman, Jeroen; Neyts, Kristiaan; James, Richard; Fernandez, F. Anibal

2009-10-01

403

Study of relation between crystal structure and laser damage of calcium flouride  

NASA Astrophysics Data System (ADS)

The artificially grown calcium fluoride is one of key materials for microlithography and used for excimer laser optics etc. Such calcium fluoride is required high laser durability and laser induced bulk damage threshold (LIDT). However, the artificially grown calcium fluoride is not a complete crystal, and there are a lot of sub-grain boundaries inside the crystal that have the possibility of causing degradation of laser durability and LIDT. Moreover, mechanical properties of calcium fluoride are different according to the crystal axis, therefore there is a possibility that mechanical properties influences LIDT. In this study, we examined the relation between crystal structure and LIDT. First, we examined the relation between the crystal axis and LITD of single crystal calcium fruoride. The relation between the crystallographic axis and LIDT that the laser enters was examined. The ArF excimer laser and the fifth high harmonic of the Nd:YAG laser at 213nm were used for the irradiation source of light. We prepared samples that optical axes were <111>, <110> and <001> from the same crystal. From the result of this examination, when the laser irradiated in <111> axis, LIDT was the highest. Next, we observed the damage with polarizing microscope and optical microscope. The result of this observation suggested that the laser damage of calcium fluoride was related to the crystal orientation. Finally, we investigated the damage mechanism of calcium fluoride. It is thought that the laser irradiation induced stress is relaxed most easily when the optical axis is <111>. Therefore, LIDT of calcium fluoride is supposed to be highest when the optical axis is <111>.

Azumi, Minako; Nakahata, Eiichiro

2010-11-01

404

Tunable porous organic crystals: structural scope and adsorption properties of nanoporous steroidal ureas.  

PubMed

Previous work has shown that certain steroidal bis-(N-phenyl)ureas, derived from cholic acid, form crystals in the P6(1) space group with unusually wide unidimensional pores. A key feature of the nanoporous steroidal urea (NPSU) structure is that groups at either end of the steroid are directed into the channels and may in principle be altered without disturbing the crystal packing. Herein we report an expanded study of this system, which increases the structural variety of NPSUs and also examines their inclusion properties. Nineteen new NPSU crystal structures are described, to add to the six which were previously reported. The materials show wide variations in channel size, shape, and chemical nature. Minimum pore diameters vary from ~0 up to 13.1 Å, while some of the interior surfaces are markedly corrugated. Several variants possess functional groups positioned in the channels with potential to interact with guest molecules. Inclusion studies were performed using a relatively accessible tris-(N-phenyl)urea. Solvent removal was possible without crystal degradation, and gas adsorption could be demonstrated. Organic molecules ranging from simple aromatics (e.g., aniline and chlorobenzene) to the much larger squalene (M(w) = 411) could be adsorbed from the liquid state, while several dyes were taken up from solutions in ether. Some dyes gave dichroic complexes, implying alignment of the chromophores in the NPSU channels. Notably, these complexes were formed by direct adsorption rather than cocrystallization, emphasizing the unusually robust nature of these organic molecular hosts. PMID:24147834

Natarajan, Ramalingam; Bridgland, Lydia; Sirikulkajorn, Anchalee; Lee, Ji-Hun; Haddow, Mairi F; Magro, Germinal; Ali, Bakhat; Narayanan, Sampriya; Strickland, Peter; Charmant, Jonathan P H; Orpen, A Guy; McKeown, Neil B; Bezzu, C Grazia; Davis, Anthony P

2013-11-13

405

Unified approach for determining tetragonal tungsten bronze crystal structures.  

PubMed

Tetragonal tungsten bronze (TTB) oxides are one of the most important classes of ferroelectrics. Many of these framework structures undergo ferroelastic transformations related to octahedron tilting deformations. Such tilting deformations are closely related to the rigid unit modes (RUMs). This paper discusses the whole set of RUMs in an ideal TTB lattice and possible crystal structures which can emerge owing to the condensation of some of them. Analysis of available experimental data for the TTB-like niobates lends credence to the obtained theoretical predictions. PMID:24815976

Smirnov, M; Saint-Grégoire, P

2014-05-01

406

Surface induced structures in nematic liquid crystal colloids  

E-print Network

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 polyimide surfaces using micron size masks). These bulk structures arise from non-zero 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.

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

2014-05-30

407

Structural evolvement and thermoelectric properties of Cu3-xSnxSe3 compounds with diamond-like crystal structures.  

PubMed

Polycrystalline samples of Cu3-xSnxSe3 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 Cu3-xSnxSe3 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

Fan, Jing; Schnelle, Walter; Antonyshyn, Iryna; Veremchuk, Igor; Carrillo-Cabrera, Wilder; Shi, Xun; Grin, Yuri; Chen, Lidong

2014-10-22

408

Organic single crystals as tools for the rational design of materials for organic electronics  

NASA Astrophysics Data System (ADS)

Organic electronic materials hold great promise for the development of technologies either technically impossible or economically unviable with traditional inorganic components. The ability to process them from solution in a grossly simplified manner through additive processes such as screen and inkjet printing has afforded the possibility of affordably fabricating circuits, displays, lighting, and even photovoltaics on large, flexible substrates. Furthermore, their diversity of composition and their unique solid-state properties have borne the concept of true rational material design for specific applications. By tuning light absorption and emission for photovoltaics and light-emitting diodes, for example, the solar absorption spectrum may be optimally harvested and the gamut of natural lighting colors covered with a small toolbox of organic building blocks. Similarly, chemical sensors' sensitivity and specificity may be chosen based on targeted analyte binding. In order to realize these functionalities, however, a fundamental understanding of several aspects of the relationship between molecular functionality and macroscopic optoelectronic properties must be further developed. In particular, the correlation between molecular proximity and orientation within the solid state organic thin film or single crystal and charge transport efficiency must be clearly understood. Furthermore, effective strategies for specifying packing motif based on molecular structure are essential to effect the desired intermolecular interactions. Here, we develop experimental techniques targeted at elucidating explicitly the relationship between molecular proximity and orientation in the solid state. We investigate the physics of the tool---the single-crystal field-effect transistor---in order to both aid the understanding of parasitic and scaling effects and also to ensure the results are free of experimental artifacts. We then explore the relationship between molecular structure and packing motif within a series of organic analogues, and correlate quantum mechanical calculations describing their intermolecular interactions and their observed electrical properties.

Reese, Colin

409

Crystallization Times of Ge-Te Phase Change Materials as a Function of Composition  

SciTech Connect

The crystallization times of Ge-Te phase change materials with variable Ge concentrations (29.5-72.4 at. %) were studied. A very strong dependence of the crystallization time on the composition for as-deposited, amorphous films was confirmed, with a minimum for the stoichiometric composition GeTe. The dependence is weaker for melt-quenched, amorphous material and crystallization times are between one to almost four orders of magnitude shorter than for as-deposited materials. This is promising for applications because recrystallization from the melt-quenched phase is the relevant process for optical and solid state memory, and fast crystallization and weak dependence on compositional variations are desirable.

S Raoux; H Cheng; M Caldwell; H Wong

2011-12-31

410

Nonlinearity in structural and electronic materials  

SciTech Connect

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.

Bishop, A.R.; Beardmore, K.M.; Ben-Naim, E. [and others

1997-11-01

411

Ifluence of crystallization and entrainment of cooler material on the emplacement of basaltic aa lava flows  

NASA Technical Reports Server (NTRS)

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.

Crisp, Joy; Baloga, Stephen

1994-01-01

412

32nd Structures, Structural Dynamics, and Materials Conference  

Microsoft Academic Search

Predictive methods\\/computer codes for the computational simulation of acoustic fatigue resistance of hot composite structures subjected to acoustic excitation emanating from an adjacent vibrating component are discussed. Select codes developed over the past two decades at the NASA Lewis Research Center are used. The codes include computation of acoustic noise generated from a vibrating component, degradation in material properties of

S. N. Singhal; P. L. N. Murthy; C. C. Chamis; V. K. Nagpal; E. Sutjahjo

1991-01-01

413

Substrate selectivity of bacterial monoacylglycerol lipase based on crystal structure.  

PubMed

Lipases, which are conserved from bacteria to mammals, catalyze the hydrolysis of acylglycerol to free fatty acids and glycerol. Monoacylglycerol lipase (MGL) specifically catalyzes the hydrolysis of monoacylglycerol. Although there have been numerous studies of the structure of lipases, there have been few studies of MGL. Here, we report the crystal structure of authentic MGL isolated from Bacillus sp. H257 (bMGL). The crystal diffracts to 1.96 Å resolution. It belongs to space group P21212, and the unit cell parameters are a=99.7 Å, b=106.1 Å and c=43.0 Å. As in other lipases, three structural features for lipase activity are conserved in bMGL: the glycine-X-serine-X-glycine motif, catalytic triad and cap region. The structure of bMGL appears to be closed, as the cap region covers the active site entrance. The isolated bMGL hydrolyzed 2-AG, a known human MGL-specific substrate. Based on a 2-AG bound model, we discuss the substrate selectivity. The functional and structural features of bMGL provide insight how its substrate selectivity is determined and how specific inhibitors of bacterial MGL could be designed, which may be useful for development of novel antibiotics. PMID:24894647

Tsurumura, Toshiharu; Tsuge, Hideaki

2014-09-01

414

Materials with supramolecular chirality : liqid crystals and polymers for catalysis  

E-print Network

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 ...

Martin, Karen Villazor

2005-01-01

415

Crystal Structures of Intermediates in the Nitroalkane Oxidase Reaction  

SciTech Connect

The flavoenzyme nitroalkane oxidase is a member of the acyl-CoA dehydrogenase superfamily. Nitroalkane oxidase catalyzes the oxidation of neutral nitroalkanes to nitrite and the corresponding aldehydes or ketones. Crystal structures to 2.2 {angstrom} resolution or better of enzyme complexes with bound substrates and of a trapped substrate-flavin adduct are described. The D402N enzyme has no detectable activity with neutral nitroalkanes. The structure of the D402N enzyme crystallized in the presence of 1-nitrohexane or 1-nitrooctane shows the presence of the substrate in the binding site. The aliphatic chain of the substrate extends into a tunnel leading to the enzyme surface. The oxygens of the substrate nitro group interact both with amino acid residues and with the 2'-hydroxyl of the FAD. When nitroalkane oxidase oxidizes nitroalkanes in the presence of cyanide, an electrophilic flavin imine intermediate can be trapped (Valley, M. P., Tichy, S. E., and Fitzpatrick, P. F. (2005) J. Am. Chem. Soc. 127, 2062-2066). The structure of the enzyme trapped with cyanide during oxidation of 1-nitrohexane shows the presence of the modified flavin. A continuous hydrogen bond network connects the nitrogen of the CN-hexyl-FAD through the FAD 2'-hydroxyl to a chain of water molecules extending to the protein surface. Together, our complementary approaches provide strong evidence that the flavin cofactor is in the appropriate oxidation state and correlates well with the putative intermediate state observed within each of the crystal structures. Consequently, these results provide important structural descriptions of several steps along the nitroalkane oxidase reaction cycle.

Heroux, A.; Bozinovski, D; Valley, M; Fitzpatrick, P; Orville, A

2009-01-01

416

Crystal structure and crystal chemistry of melanovanadite, a natural vanadium bronze.  

USGS Publications Warehouse

The crystal structure of melanovanadite from Minas Ragra, Peru, has been determined in space group P1. The triclinic unit cell (non-standard) has a 6.360(2), b 18.090(9), c 6.276(2) A, alpha 110.18(4)o, beta 101.62(3)o, gamma 82.86(4)o. A subcell with b' = b/2 was found by crystal-structure analysis to contain CaV4O10.5H2O. The subcell has a layer structure in which the vanadate sheet consists of corner-shared tetrahedral VO4 and double square-pyramidal V2O8 groups, similar to that previously found in synthetic CsV2O5. Refinement of the full structure (R = 0.056) showed that the Ca atom, which half-occupies a general position in the subcell, is 90% ordered at one of these sites in the whole unit cell. Bond length-bond strength estimates indicate that the tetrahedra contain V5+, and the square pyramids, V4+.-J.A.Z.

Konnert, J. A.; Evans, Jr, H. T.

1987-01-01

417

Silicon-based filters, resonators and acoustic channels with phononic crystal structures  

NASA Astrophysics Data System (ADS)

This paper discusses the phenomenon of phononic crystal silicon-based filters, resonators and acoustic channels structured in geometrical periodic arrays created by a single silicon material. Component structured geometrical periodic array refers to a structure of square stubbed rods arranged in repeated arrays on a silicon plate. The study discovered that the band gap of the phononic crystal structure can be modulated under different heights and rotational angles of periodically arrayed square stubbed rods. In addition to band gap modulation, we used the finite element method (FEM) and supercell techniques to analyse the resonance characteristics of defect-containing phononic crystal structures with a larger band gap size design. In addition, the paper also investigated the effects on acoustic channels. Previous studies have already analysed defect-containing resonator and channel phenomenon by the plane-wave expansion method with supercell techniques. However, the FEM can solve numerical issues of extreme difficulty to reach convergence. The results of this study elaborated on the manufacturing feasibility of silicon-based acoustic resonance and filter devices under a complementary metal-oxide-semiconductor synchronization process.

Huang, Zi-Gui

2011-06-01

418

Resonant X-ray scattering: a tool for structure elucidation in liquid crystals.  

PubMed

The use of resonant X-ray scattering to determine structures in liquid crystal systems is surveyed. This powerful experimental technique utilises "forbidden reflections" to determine the subtle differences in interlayer orientation that differentiate several smectic systems. The technique relies on the materials containing an atom to which the X-ray energy can be tuned, usually sulphur or selenium. Experiments are often carried out on free-standing films that provide a highly monodomain structure that allows high-resolution measurements to be made, and, hence, structural details to be determined. Alternatively, resonant scattering has been demonstrated for materials contained in glass devices that permit the application of electric fields to the system, in a manner analogous to that used in liquid crystal devices. The resonant scattering technique provides unequivocal descriptions of the packing in smectic systems, and the way in which the packing is distorted in electric fields. This Minireview describes the principles behind resonant X-ray scattering, its application to liquid crystals and some of the potential for the future. PMID:16463325

Gleeson, Helen F; Hirst, Linda S

2006-02-13

419

Crystal structure of isoflavone reductase from alfalfa (Medicago sativa L.).  

PubMed

Isoflavonoids play important roles in plant defense and exhibit a range of mammalian health-promoting activities. Isoflavone reductase (IFR) specifically recognizes isoflavones and catalyzes a stereospecific NADPH-dependent reduction to (3R)-isoflavanone. The crystal structure of Medicago sativa IFR with deletion of residues 39-47 has been determined at 1.6A resolution. Structural analysis, molecular modeling and docking, and comparison with the structures of other NADPH-dependent enzymes, defined the putative binding sites for co-factor and substrate and potential key residues for enzyme activity and substrate specificity. Further mutagenesis has confirmed the role of Lys144 as a catalytic residue. This study provides a structural basis for understanding the enzymatic mechanism and substrate specificity of IFRs as well as the functions of IFR-like proteins. PMID:16600295

Wang, Xiaoqiang; He, Xianzhi; Lin, Jianqiao; Shao, Hui; Chang, Zhenzhan; Dixon, Richard A

2006-05-19

420

Crystal Structure of a Fructokinase Homolog from Halothermothrix orenii  

SciTech Connect

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.

Khiang, C.; Seetharaman, J; Kasprzak, J; Cherlyn, N; Patel, B; Love, C; Bujnicki, J; Sivaraman, J

2010-01-01

421

Low frequency phononic band structures in two-dimensional arc-shaped phononic crystals  

NASA Astrophysics Data System (ADS)

The low frequency phononic band structures of two-dimensional arc-shaped phononic crystals (APCs) were studied by the transfer matrix method in cylindrical coordinates. The results showed the first phononic band gaps (PBGs) of APCs from zero Hz with low modes. Locally resonant (LR) gaps were obtained with higher-order rotation symmetry, due to LR frequencies corresponding to the speeds of acoustic waves in the materials. These properties can be efficiently used in a structure for low frequencies that are forbidden, or in a device that permits a narrow window of frequencies.

Xu, Zhenlong; Wu, Fugen; Guo, Zhongning

2012-07-01

422

Tungsten - Yttrium Based Nuclear Structural Materials  

NASA Astrophysics Data System (ADS)

The challenging problem currently facing the nuclear science community in this 21st century is design and development of novel structural materials, which will have an impact on the next-generation nuclear reactors. The materials available at present include reduced activation ferritic/martensitic steels, dispersion strengthened reduced activation ferritic steels, and vanadium- or tungsten-based alloys. These materials exhibit one or more specific problems, which are either intrinsic or caused by reactors. This work is focussed towards tungsten-yttrium (W-Y) based alloys and oxide ceramics, which can be utilized in nuclear applications. The goal is to derive a fundamental scientific understanding of W-Y-based materials. In collaboration with University of Califonia -- Davis, the project is designated to demonstrate the W-Y based alloys, ceramics and composites with enhanced physical, mechanical, thermo-chemical properties and higher radiation resistance. Efforts are focussed on understanding the microstructure, manipulating materials behavior under charged-particle and neutron irradiation, and create a knowledge database of defects, elemental diffusion/segregation, and defect trapping along grain boundaries and interfaces. Preliminary results will be discussed.

Ramana, Chintalapalle; Chessa, Jack; Martinenz, Gustavo

2013-04-01

423

Indigo carmine: An organic crystal as a positive-electrode material for rechargeable sodium batteries  

PubMed Central

Using sodium, instead of lithium, in rechargeable batteries is a way to circumvent the lithium's resource problem. The challenge is to find an electrode material that can reversibly undergo redox reactions in a sodium-electrolyte at the desired electrochemical potential. We proved that indigo carmine (IC, 5,5?-indigodisulfonic acid sodium salt) can work as a positive-electrode material in not only a lithium-, but also a sodium-electrolyte. The discharge capacity of the IC-electrode was ~100?mAh g?1 with a good cycle stability in either the Na or Li electrolyte, in which the average voltage was 1.8?V vs. Na+/Na and 2.2?V vs. Li+/Li, respectively. Two Na ions per IC are stored in the electrode during the discharge, testifying to the two-electron redox reaction. An X-ray diffraction analysis revealed a layer structure for the IC powder and the DFT calculation suggested the formation of a band-like structure in the crystal. PMID:24413423

Yao, Masaru; Kuratani, Kentaro; Kojima, Toshikatsu; Takeichi, Nobuhiko; Senoh, Hiroshi; Kiyobayashi, Tetsu

2014-01-01

424

Monomer structure of a hyperthermophilic ?-glucosidase mutant forming a dodecameric structure in the crystal form.  

PubMed

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

Nakabayashi, Makoto; Kataoka, Misumi; Watanabe, Masahiro; Ishikawa, Kazuhiko

2014-07-01

425

Monomer structure of a hyperthermophilic ?-glucosidase mutant forming a dodecameric structure in the crystal form  

PubMed Central

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

Nakabayashi, Makoto; Kataoka, Misumi; Watanabe, Masahiro; Ishikawa, Kazuhiko

2014-01-01

426

Modulated crystal structure of Pr2SbO2.  

PubMed

The crystal structure of commensurately modulated Pr2SbO2 was solved in the orthorhombic superspace group Immm(0?0)000, q = 3/4b*, a = 13.5790?(15), b = 3.9818?(18), c = 4.0041?(18)?Å (T = 40?K) from a crystal twinned by reticular pseudomerohedry applying the twin law (1?0?0, 0?0?1, 0?-1?0), corresponding to a rotation by 90° along the reciprocal a axis. The formation of Zintl-type Sb(2-)-Sb(2-) dumbbells in Pr2(3+)Sb(2-)O2(2-) is considered to be accountable for its semiconducting properties, as observed previously. The space group for the three-dimensional commensurate supercell a = 13.5790?(15), b = 15.9272?(18), c = 4.0041?(18)?Å (T = 40?K) is Pmnm. PMID:24253079

Magdysyuk, Oxana V; Nuss, Jürgen; Jansen, Martin

2013-12-01

427

Influence of structural parameters on tunable photonic band gaps modulated by liquid crystals  

NASA Astrophysics Data System (ADS)

Tunable photonic crystals (PCs), which are infiltrated with nematic liquid crystals (LCs), tune photonic band gap (PBG) by rotating directors of LCs when applied with the external electrical field. Using the plane wave expansion method, we simulated the PBG structure of two-dimensional tunable PCs with a triangular lattice of circular column, square column and hexagon column, respectively. When PCs are composed of LCs and different substrate materials such as germanium (Ge) and silicon (Si), the influence of structural parameters including column shape and packing ration on PBG is discussed separately. Numerical simulations show that absolute PBG can't be found at any conditions, however large tuning range of polarized wave can be achieved by rotating directors of LCs. The simulation results provide theoretical guidance for the fabrication of field-sensitive polarizer with big tunable band range.

Huang, Aiqin; Zheng, Jihong; Jiang, Yanmeng; Zhou, Zengjun; Tang, Pingyu; Zhuang, Songlin

2011-10-01

428

Study of structural modification of CdZnTe bulk crystals induced by bismuth doping  

NASA Astrophysics Data System (ADS)

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.

Carcelén, V.; Redondo-Cubero, A.; Gutiérrez-Puebla, E.; Rodríguez-Velamazán, J. A.; Monge, M. A.; Diéguez, E.; Marero, D. Martín y.

2010-01-01

429

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