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Sample records for diffractive structure functions

  1. Measurement of the longitudinal proton structure function in diffraction at the H1 experiment and prospects for diffraction at LHC

    Energy Technology Data Exchange (ETDEWEB)

    Salek, David

    2011-05-15

    A measurement of the longitudinal diffractive structure function F{sub L}{sup D} using the H1 detector at HERA is presented. The structure function is extracted from first measurements of the diffractive cross section ep{yields}eXY at centre of mass energies {radical}(s) of 225 and 252 GeV at high values of inelasticity y, together with a new measurement at {radical}(s) of 319 GeV, using data taken in 2006 and 2007. Previous H1 data at {radical}(s) of 301 GeV complete the kinematic coverage needed to extract F{sub L}{sup D} in the range of photon virtualities 2.5diffractive parton densities extracted in NLO QCD fits to previous diffractive DIS data and to a model which additionally includes a higher twist contribution derived from a colour dipole approach. The photoabsorption ratio for diffraction RD is extracted for Q{sup 2}>7 GeV{sup 2} and compared to the analogous quantity for inclusive DIS. (orig.)

  2. Measurement of the open-charm contribution to the diffractive proton structure function

    CERN Document Server

    Chekanov, S; Krakauer, D A; Loizides, J H; Magill, S; Musgrave, B; Repond, J; Yoshida, R; Mattingly, M C K; Antonioli, P; Bari, G; Basile, M; Bellagamba, L; Boscherini, D; Bruni, A; Bruni, G; Cara Romeo, G; Cifarelli, Luisa; Cindolo, F; Contin, A; Corradi, M; De Pasquale, S; Giusti, P; Iacobucci, G; Margotti, A; Nania, R; Palmonari, F; Pesci, A; Sartorelli, G; Zichichi, A; Aghuzumtsyan, G; Bartsch, D; Brock, I; Goers, S; Hartmann, H; Hilger, E; Irrgang, P; Jakob, H P; Kappes, A; Katz, U F; Kind, O; Meyer, U; Paul, E; Rautenberg, J; Renner, R; Stifutkin, A; Tandler, J; Voss, K C; Wang, M; Weber, A; Bailey, D S; Brook, N H; Cole, J E; Foster, B; Heath, G P; Heath, H F; Robins, S; Rodrigues, E; Scott, J; Tapper, R J; Wing, M; Capua, M; Mastroberardino, A; Schioppa, M; Susinno, G; Kim, J Y; Kim, Y K; Lee, J H; Lim, I T; Pac, M Y; Caldwell, A; Helbich, M; Liu, X; Mellado, B; Ning, Y; Paganis, S; Ren, Z; Schmidke, W B; Sciulli, F; Chwastowski, J; Eskreys, Andrzej; Figiel, J; Olkiewicz, K; Stopa, P; Zawiejski, L; Adamczyk, L; Bold, T; Grabowska-Bold, I; Kisielewska, D; Kowal, A M; Kowal, M; Kowalski, T; Przybycien, M B; Suszycki, L; Szuba, D; Szuba, J; Kotanski, A; Slominski, W; Bauerdick, L A T; Behrens, U; Bloch, I; Borras, K; Chiochia, V; Dannheim, D; Drews, G; Fourletova, J; Fricke, U; Geiser, A; Göbel, F; Göttlicher, P; Gutsche, O; Haas, T; Hain, W; Hartner, G F; Hillert, S; Kahle, B; Kötz, U; Kowalski, H; Kram, G; Labes, H; Lelas, D; Löhr, B; Mankel, R; Melzer-Pellmann, I A; Moritz, M; Nguyen, C N; Notz, D; Petrucci, M C; Polini, A; Raval, A; Schneekloth, U; Selonke, F; Stoesslein, U; Wessoleck, H; Wolf, G; Youngman, C; Zeuner, W; Schlenstedt, S; Barbagli, G; Gallo, E; Genta, C; Pelfer, P G; Bamberger, A; Benen, A; Coppola, N; Germany, L M; Bell, M; Bussey, P J; Doyle, A T; Glasman, C; Hamilton, J; Hanlon, S; Lee, S W; Lupi, A; Saxon, D H; Skillicorn, I O; Gialas, I; Bodmann, B; Carli, T; Holm, U; Klimek, K; Krumnack, N; Lohrmann, E; Milite, M; Salehi, H; Stonjek, S; Wick, K; Ziegler, A; Collins-Tooth, C; Foudas, C; Goncalo, R; Long, K R; Tapper, A D; Cloth, P; Filges, D; Nagano, K; Tokushuku, K; Yamada, S; Yamazaki, Y; Barakbaev, A N; Boos, E G; Pokrovskiy, N S; Zhautykov, B O; Lim, H; Son, D; Barreiro, F; González, O; Labarga, L; Del Peso, J; Tassi, E; Terron, J; Vázquez, M; Barbi, M; Corriveau, F; Gliga, S; Lainesse, J; Padhi, S; Stairs, D G; Tsurugai, T; Antonov, A; Danilov, P; Dolgoshein, B A; Gladkov, D; Sosnovtsev, V V; Suchkov, S; Dementiev, R K; Ermolov, P F; Golubkov, Yu A; Katkov, I I; Khein, L A; Korzhav--, I A; Kuzmin, V A; Levchenko, B B; Lukina, O Yu; Proskuryakov, A S; Shcheglova, L M; Vlasov, N N; Zotkin, S A; Grijpink, S; Koffeman, E; Kooijman, P; Maddox, E; Pellegrino, A; Schagen, S; Tiecke, H G; Velthuis, J J; Wiggers, L; De Wolf, E; Brümmer, N; Bylsma, B; Durkin, L S; Ling, T Y; Cooper-Sarkar, A M; Cottrell, A; Devenish, R C E; Ferrando, J; Grzelak, G; Patel, S; Sutton, M R; Walczak, R; Bertolin, A; Brugnera, R; Carlin, R; Dal Corso, F; Dusini, S; Garfagnini, A; Limentani, S; Longhin, A; Parenti, A; Posocco, M; Stanco, L; Turcato, M; Heaphy, E A; Metlica, F; Oh, B Y; Whitmore, J J; Iga, Y; D'Agostini, Giulio; Marini, G; Nigro, A; Hart, J C; McCubbin, N A; Heusch, C A; Park, I H; Pavel, N; Abramowicz, H; Gabareen, A; Kananov, S; Kreisel, A; Levy, A; Kuze, M; Abe, T; Fusayasu, T; Kagawa, S; Kohno, T; Tawara, T; Yamashita, T; Hamatsu, R; Hirose, T; Inuzuka, M; Kitamura, S; Matsuzawa, K; Nishimura, T; Arneodo, M; Ferrero, M I; Monaco, V; Ruspa, M; Sacchi, R; Solano, A; Koop, T; Levman, G M; Martin, J F; Mirea, A; Butterworth, J M; Gwenlan, C; Hall-Wilton, R; Jones, T W; Lightwood, M S; West, B J; Ciborowski, J; Ciesielski, R; Nowak, R J; Pawlak, J M; Sztuk, J; Tymieniecka, T; Ukleja, A; Ukleja, J; Adamus, M; Plucinsky, P P; Eisenberg, Y; Gladilin, L K; Hochman, D; Karshon, U; Kcira, D; Lammers, S; Li, L; Reeder, D D; Savin, A A; Smith, W H; Dhawan, S; Straub, P B; Bhadra, S; Catterall, C D; Fourletov, S; Hartner, G; Menary, S R; Soares, M; Standage, J

    2003-01-01

    Production of D*+/-(2010) mesons in diffractive deep inelastic scattering has been measured with the ZEUS detector at HERA using an integrated luminosity of 82 pb^{-1}. Diffractive events were identified by the presence of a large rapidity gap in the final state. Differential cross sections have been measured in the kinematic region 1.5 1.5 GeV and |\\eta(D*+/-)| < 1.5. The measured cross sections are compared to theoretical predictions. The results are presented in terms of the open-charm contribution to the diffractive proton structure function. The data demonstrate a strong sensitivity to the diffractive parton densities.

  3. Measurement of the diffractive longitudinal structure function F{sub L}{sup D} at HERA

    Energy Technology Data Exchange (ETDEWEB)

    Aaron, F.D. [National Institute for Physics and Nuclear Engineering (NIPNE), Bucharest (Romania); Bucharest Univ. (Romania). Faculty of Physics; Alexa, C. [National Institute for Physics and Nuclear Engineering (NIPNE), Bucharest (Romania); Andreev, V. [Lebedev Physical Institute, Moscow (RU)] (and others)

    2011-07-15

    First measurements are presented of the diffractive cross section {sigma}{sub ep{yields}}{sub eXY} at centre-of-mass energies {radical}(s) of 225 and 252 GeV, together with a precise new measurement at {radical}(s) of 319 GeV, using data taken with the H1 detector in the years 2006 and 2007. Together with previous H1 data at {radical}(s) of 301 GeV, the measurements are used to extract the diffractive longitudinal structure function F{sub L}{sup D} in the range of photon virtualities 4.0{<=} Q{sup 2} {<=}44.0 GeV{sup 2} and fractional proton longitudinal momentum loss 5.10{sup -4}{<=}x{sub P}{<=}3.10{sup -3}. The measured F{sub L}{sup D} is compared with leading twist predictions based on diffractive parton densities extracted in NLO QCD fits to previous measurements of diffractive Deep-Inelastic Scattering and with a model which additionally includes a higher twist contribution derived from a colour dipole approach. The ratio of the diffractive cross section induced by longitudinally polarised photons to that for transversely polarised photons is extracted and compared with the analogous quantity for inclusive Deep-Inelastic Scattering. (orig.)

  4. Patterson-function direct methods for structure determination of organic compounds from powder diffraction data. XVI.

    Science.gov (United States)

    Rius, Jordi

    2011-01-01

    A new type of direct methods (DM) called Patterson-function DM are presented that directly explore the Patterson instead of the modulus function. Since they work with the experimental intensities, they are particularly well suited for handling powder diffraction data. These methods are based on the maximization of the sum function S(P) ∝ ∑H(I(H)-)G(-H)(Φ) in terms of the Φ phases of the structure factors. The quantity accessible from the experiment is I(H), the equidistributed multiplet intensity of reflection H, and is the average intensity taken over all non-systematically absent reflections. G(-H)(Φ) is the calculated structure-factor amplitude of the squared structure that includes the positivity and the atomicity of the density function in its definition. The S(P) sum function can be optimized with the Patterson-function tangent formula (TF) using a variant of the S-FFT algorithm [Rius et al. (2007), Acta Cryst. A63, 131-134]. It is important that overlapped reflections also participate in the phase refinement, so that not only the resolved reflections but the whole pattern contribute decisively to the refinement. The increase in effective data resolution minimizes Fourier series termination effects and improves the accuracy of G(Φ). The Patterson-function TF has been applied to synchrotron powder data of various organic compounds. In all cases the molecules were easily identified in the respective Fourier maps. By way of illustration the method is applied to synchrotron powder data of a dimer formed by 30 symmetry-independent non-H atoms. Since single-crystal data may be regarded as overlap-free powder data, it is clear that Patterson-function DM can cope with powder and single-crystal data.

  5. Towards an unified description of total and diffractive structure functions at HERA in the QCD dipole picture

    CERN Document Server

    Bialas, A; Royon, C; Royon, Ch.

    1998-01-01

    It is argued that the QCD dipole picture allows to build an unified theoretical description -based on BFKL dynamics- of the total and diffractive nucleon structure functions. This description is in qualitative agreement with the present collection of data obtained by the H1 collaboration. More precise theoretical estimates, in particular the determination of the normalizations and proton transverse momentum behaviour of the diffractive components, are shown to be required in order to reach definite conclusions.

  6. Neutron powder diffraction studies as a function of temperature of structure II hydrate formed from propane

    Science.gov (United States)

    Rawn, C.J.; Rondinone, A.J.; Chakoumakos, B.C.; Circone, S.; Stern, L.A.; Kirby, S.H.; Ishii, Y.

    2003-01-01

    Neutron powder diffraction data confirm that hydrate samples synthesized with propane crystallize as structure type II hydrate. The structure has been modeled using rigid-body constraints to describe C3H8 molecules located in the eight larger polyhedral cavities of a deuterated host lattice. Data were collected at 12, 40, 100, 130, 160, 190, 220, and 250 K and used to calculate the thermal expansivity from the temperature dependence of the lattice parameters. The data collected allowed for full structural refinement of atomic coordinates and the atomic-displacement parameters.

  7. Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

    DEFF Research Database (Denmark)

    van de Streek, Jacco; Neumann, Marcus A

    2014-01-01

    is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom.......In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published...... minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom...

  8. Structure from diffraction methods

    CERN Document Server

    Bruce, Duncan W; Walton, Richard I

    2014-01-01

    Inorganic materials show a diverse range of important properties that are desirable for many contemporary, real-world applications. Good examples include recyclable battery cathode materials for energy storage and transport, porous solids for capture and storage of gases and molecular complexes for use in electronic devices. An understanding of the function of these materials is necessary in order to optimise their behaviour for real applications, hence the importance of 'structure-property relationships'. The chapters presented in this volume deal with recent advances in the characterisatio

  9. Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).

    Science.gov (United States)

    van de Streek, Jacco; Neumann, Marcus A

    2014-12-01

    In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom.

  10. Structure-function Investigation of Operando Nanostructured Materials Using Coherent X-ray Diffractive Imaging

    Science.gov (United States)

    Ulvestad, Andrew

    Nanostructured devices promise to help solve grand challenges of our time, including renewable energy generation, storage, and mitigating climate change. Their power lies in the particular influence of the surface on the total free energy when dimensions approach the nanoscale and it is well known that different sizes, shapes, and defects can drastically alter material properties. However, this strength represents a considerable challenge for imaging techniques that can be limited in terms of sample environments, average over large ensembles of particles, and/or lack adequate spatiotemporal resolution for studying the relevant physical processes. The focus of this thesis is the development of in situ coherent X-ray diffractive imaging (CXDI) and its application in imaging strain evolution in battery cathode nanoparticles. Using in situ CXDI, the compressive/tensile strain field in the pristine state is revealed, and found to be linked to a particular concentration of strain inducing Jahn-Teller ions. The evolution of strain during the first charge/discharge cycle shows that the cathode nanoparticle exhibits phase separation. Using the 3D strain field, the strain field energy is calculated and shows interesting hysteresis between charge and discharge. Strain evolution during a disconnection event, in which the cathode nanoparticle is no longer able to exchange electrons and ions with its environment, reveals the formation of a poorly conducting interphase layer. Finally, strain fields were used to study dislocation dynamics in battery nanoparticles. Using the full 3D information, the dislocation line structure is mapped and shown to move in response to charge transfer. The dislocation is used as a way to probe the local material properties and it is discovered that the material enters an ``auxetic", or negative Poisson's ratio, regime.

  11. Crystal Structure of 17α-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Kaduk, James; Gindhart, Amy; Blanton, Thomas

    2017-07-01

    The crystal structure of 17α-dihydroequilin has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. 17α-dihydroequilin crystallizes in space group P212121 (#19) with a = 6.76849(1) Å, b = 8.96849(1) Å, c = 23.39031(5) Å, V = 1419.915(3) Å3, and Z = 4. Both hydroxyl groups form hydrogen bonds to each other, resulting in zig-zag chains along the b-axis. The powder diffraction pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ as the entry 00-066-1608.

  12. Diffraction structural biology – a new horizon

    Energy Technology Data Exchange (ETDEWEB)

    Yamane, Takashi [Nagoya Industrial Science Research Institute, 1-13 Yotsuya-dori, Chikusa-ku, Nagoya 464-0819 (Japan); Helliwell, John R. [University of Manchester, Manchester M13 9PL (United Kingdom); Johnson, John E. [Scripps Research Institute, San Diego, CA (United States); Yasuoka, Noritake, E-mail: nori-yasuoka@nifty.com [AIST Kansai Center, 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577 (Japan); Sakabe, Noriyoshi [Photon Factory, KEK, 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan)

    2013-11-01

    An introductory overview to the special issue papers on diffraction structural biology in this issue of the journal. An introductory overview to the special issue papers on diffraction structural biology in this issue of the journal.

  13. Advances in structure research by diffraction methods

    CERN Document Server

    Hoppe, W

    1974-01-01

    Advances in Structure Research by Diffraction Methods: Volume 5 presents discussions on application of diffraction methods in structure research. The book provides the aspects of structure research using various diffraction methods. The text contains 2 chapters. Chapter 1 reviews the general theory and experimental methods used in the study of all types of amorphous solid, by both X-ray and neutron diffraction, and the detailed bibliography of work on inorganic glasses. The second chapter discusses electron diffraction, one of the major methods of determining the structures of molecules in the

  14. Advances in structure research by diffraction methods

    CERN Document Server

    Brill, R

    1970-01-01

    Advances in Structure Research by Diffraction Methods reviews advances in the use of diffraction methods in structure research. Topics covered include the dynamical theory of X-ray diffraction, with emphasis on Ewald waves in theory and experiment; dynamical theory of electron diffraction; small angle scattering; and molecular packing. This book is comprised of four chapters and begins with an overview of the dynamical theory of X-ray diffraction, especially in terms of how it explains all the absorption and propagation properties of X-rays at the Bragg setting in a perfect crystal. The next

  15. Neutron diffraction evidence for kinetic arrest of first order magneto-structural phase transitions in some functional magnetic materials.

    Science.gov (United States)

    Siruguri, V; Babu, P D; Kaushik, S D; Biswas, Aniruddha; Sarkar, S K; Krishnan, Madangopal; Chaddah, P

    2013-12-11

    Neutron diffraction measurements, performed in the presence of an external magnetic field, have been used to show structural evidence for the kinetic arrest of the first order phase transition from (i) the high temperature austenite phase to the low temperature martensite phase in the magnetic shape memory alloy Ni37Co11Mn42.5Sn9.5, (ii) the higher temperature ferromagnetic phase to the lower temperature antiferromagnetic phase in the half-doped charge ordered compound La0.5Ca0.5MnO3 and (iii) the formation of glass-like arrested states in both compounds. The cooling and heating under unequal fields protocol has been used to establish phase coexistence of metastable and equilibrium states, and also to demonstrate the devitrification of the arrested metastable states in the neutron diffraction patterns. We also explore the field–temperature dependent kinetic arrest line TK(H), through the transformation of the arrested phase to the equilibrium phase. This transformation has been observed isothermally in reducing H, as also on warming in constant H. TK is seen to increase as H increases in both cases, consistent with the low-T equilibrium phase having lower magnetization.

  16. Imaging molecular structure with photoelectron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Boll, Rebecca

    2014-07-02

    The possibility to study the structure of polyatomic gas-phase molecules by photoelectron diffraction is investigated with the goal of developing a method capable of imaging ultrafast photochemical reactions with femtosecond temporal and sub-Angstroem spatial resolution. The fluorine 1s-level of adiabatically laser-aligned 1-ethynyl-4-fluorobenzene (C{sub 8}H{sub 5}F) molecules was ionized by X-ray pulses from the Linac Coherent Light Source Free-Electron Laser, and the angular distributions of photoelectrons with kinetic energies between 30 and 60 eV were recorded by velocity map imaging. Comparison with density functional theory calculations allows relating the measured distributions to the molecular structure. The results of an IR-pump, X-ray-probe experiment on aligned 1,4-dibromobenzene (C{sub 6}H{sub 4}Br{sub 2})molecules are presented to explore the potential of photoelectron diffraction for time-resolved imaging. The influence of the alignment laser pulse on the pumping and probing step is discussed. Laser-alignment is contrasted with determination of the molecular orientation by photoelectron-photoion coincidences for an exemplary data set on 1-ethynyl-4-fluorobenzene molecules recorded at the PETRA III synchrotron. Both methods are evaluated with respect to their applicability to record time-dependent snapshots of molecular structure. The results obtained in this work indicate possible future avenues for investigating ultrafast molecular dynamics using X-ray Free-Electron Lasers.

  17. Structure factor determination of amorphous materials by neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Cuello, Gabriel J [Institut Laue Langevin, 6 rue Jules Horowitz, BP 156, F-38042 Grenoble Cedex 9 (France)], E-mail: cuello@ill.eu

    2008-06-18

    An introduction is given to structure factor determination by means of neutron diffraction. The method of isotopic substitution, which allows us to separate the partial correlation functions, is also presented. Suitable instruments, the experimental procedures, and corrections are described. Other less-conventional techniques such as isomorphic substitution and anomalous dispersion are also discussed. Finally, examples of the structure factor determination in chalcogenide, molecular, telluride and phosphate glasses are discussed in order to illustrate the usefulness of the neutron diffraction technique.

  18. New-corrected functions of X-ray powder diffraction

    Institute of Scientific and Technical Information of China (English)

    ZHANG QingLi; LIU WenPeng; DING LiHua; JIANG HaiHe; YIN ShaoTang

    2009-01-01

    X-ray powder diffraction is an indispensable technique to study material structure,phase transition and so on.It is necessary for high quality diffraction data to get high-precision diffraction angle.This work proposed four corrected functions of X-ray powder diffraction angle.Two methods,linearization method and modified Levenberg-Marquardt iteration method,are given to solve the function parameters,and the modified Levenberg-Marquardt method has fast convergent speed and stable solution.Two methods can give closed parameters,including those of Lu,Liu,and Chu functions and polynomial.New-corrected functions were used to fit the diffraction angle error of the tetragonal rutile polycrystalline TiO_2 mixed with Gd_(0.45)Y_(2.55)Sc_2Ga_3O_(12) as a standard sample,and the computation result indicates that these functions can characterize the diffraction error very well.In some cases,the new-corrected functions can describe the diffraction angle error better than the reported corrected functions.At the same time,the lattice parameter of Gd_(0.45)Y_(2.55)Sc_2Ga_3O_(12) was computed with two methods.When the corrected function parameters and lattice parameters were solved by the least square method,the interaction of the function parameters and lattice parameters would result in great error.However,when the X-ray diffraction angles were corrected by corrected functions using a standard sample,the authentic lattice parameters can be obtained by the least square fitting.

  19. Analysis of structure and vibrational dynamics of the BeTe(001) surface using X-ray diffraction, Raman spectroscopy, and density functional theory

    DEFF Research Database (Denmark)

    Kumpf, C.; Müller, A.; Weigand, W.;

    2003-01-01

    The atomic structure and lattice dynamics of epitaxial BeTe(001) thin films are derived from surface x-ray diffraction and Raman spectroscopy. On the Te-rich BeTe(001) surface [1 (1) over bar0]-oriented Te dimers are identified. They cause a (2 X 1) superstructure and induce a pronounced buckling...... in the underlying Te layer. The Be-rich surface exhibits a (4 X 1) periodicity with alternating Te dimers and Te-Be-Te trimers. A vibration eigenfrequency of 165 cm(-1) is observed for the Te-rich surface, while eigenmodes at 157 and 188 cm(-1) are found for the Be-rich surface. The experimentally derived atomic...... geometry and the vibration modes are in very good agreement with the results of density functional theory calculations....

  20. Diffraction Anomalous Near-Edge Structure

    Science.gov (United States)

    Moltaji, Habib O., Jr.

    1995-11-01

    To determine the atomic structure about atom of an element in a sample of a condensed multicomponent single crystal, contrast radiation is proposed with the use of Diffraction Anomalous Near-Edge Structure (DANES), which combines the long-range order sensitivity of the x-ray diffraction and short-range order of the x-ray absorption near-edge techniques. This is achieved by modulating the photon energy of the x-ray beam incident on the sample over a range of energies near an absorption edge of the selected element. Due to anomalous dispersion, x-ray diffraction, and x-ray absorption, the DANES intensity with respect to the selected element is obtained in a single experiment. I demonstrate that synchrotron DANES measurements for the single crystal of thin film and the powder samples and provide the same local atomic structural information as the x-ray absorption near-edge with diffraction condition and can be used to provide enhanced site selectivity. I demonstrate calculations of DAFS intensity and measurements of polarized DANES and XANES intensity.

  1. The optimization of diffraction structures based on the principle selection of the main criterion

    Science.gov (United States)

    Kravets, O.; Beletskaja, S.; Lvovich, Ya; Lvovich, I.; Choporov, O.; Preobrazhenskiy, A.

    2017-02-01

    The possibilities of optimizing the characteristics of diffractive structures are analysed. A functional block diagram of a subsystem of diffractive structure optimization is shown. Next, a description of the method for the multicriterion optimization of diffractive structures is given. We then consider an algorithm for selecting the main criterion in the process of optimization. The algorithm efficiency is confirmed by an example of optimization of the diffractive structure.

  2. From atomic structure to excess entropy: a neutron diffraction and density functional theory study of CaO-Al2O3-SiO2 melts

    Science.gov (United States)

    Liu, Maoyuan; Jacob, Aurélie; Schmetterer, Clemens; Masset, Patrick J.; Hennet, Louis; Fischer, Henry E.; Kozaily, Jad; Jahn, Sandro; Gray-Weale, Angus

    2016-04-01

    Calcium aluminosilicate \\text{CaO}-\\text{A}{{\\text{l}}2}{{\\text{O}}3}-\\text{Si}{{\\text{O}}2} (CAS) melts with compositions {{≤ft(\\text{CaO}-\\text{Si}{{\\text{O}}2}\\right)}x}{{≤ft(\\text{A}{{\\text{l}}2}{{\\text{O}}3}\\right)}1-x} for x  text{A}{{\\text{l}}2}{{\\text{O}}3}\\right)}x}{{≤ft(\\text{Si}{{\\text{O}}2}\\right)}1-x} for x≥slant 0.5 are studied using neutron diffraction with aerodynamic levitation and density functional theory molecular dynamics modelling. Simulated structure factors are found to be in good agreement with experimental structure factors. Local atomic structures from simulations reveal the role of calcium cations as a network modifier, and aluminium cations as a non-tetrahedral network former. Distributions of tetrahedral order show that an increasing concentration of the network former Al increases entropy, while an increasing concentration of the network modifier Ca decreases entropy. This trend is opposite to the conventional understanding that increasing amounts of network former should increase order in the network liquid, and so decrease entropy. The two-body correlation entropy S 2 is found to not correlate with the excess entropy values obtained from thermochemical databases, while entropies including higher-order correlations such as tetrahedral order, O-M-O or M-O-M bond angles and Q N environments show a clear linear correlation between computed entropy and database excess entropy. The possible relationship between atomic structures and excess entropy is discussed.

  3. Flexible filamentous virus structure from fiber diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Stubbs, Gerald; Kendall, Amy; McDonald, Michele; Bian, Wen; Bowles, Timothy; Baumgarten, Sarah; McCullough, Ian; Shi, Jian; Stewart, Phoebe; Bullitt, Esther; Gore, David; Ghabrial, Said (IIT); (BU-M); (Vanderbilt); (Kentucky)

    2008-10-24

    Fiber diffraction data have been obtained from Narcissus mosaic virus, a potexvirus from the family Flexiviridae, and soybean mosaic virus (SMV), a potyvirus from the family Potyviridae. Analysis of the data in conjunction with cryo-electron microscopy data allowed us to determine the symmetry of the viruses and to make reconstructions of SMV at 19 {angstrom} resolution and of another potexvirus, papaya mosaic virus, at 18 {angstrom} resolution. These data include the first well-ordered data ever obtained for the potyviruses and the best-ordered data from the potexviruses, and offer the promise of eventual high resolution structure determinations.

  4. Multidataset Refinement Resonant Diffraction, and Magnetic Structures.

    Science.gov (United States)

    Attfield, J Paul

    2004-01-01

    The scope of Rietveld and other powder diffraction refinements continues to expand, driven by improvements in instrumentation, methodology and software. This will be illustrated by examples from our research in recent years. Multidataset refinement is now commonplace; the datasets may be from different detectors, e.g., in a time-of-flight experiment, or from separate experiments, such as at several x-ray energies giving resonant information. The complementary use of x rays and neutrons is exemplified by a recent combined refinement of the monoclinic superstructure of magnetite, Fe3O4, below the 122 K Verwey transition, which reveals evidence for Fe(2+)/Fe(3+) charge ordering. Powder neutron diffraction data continue to be used for the solution and Rietveld refinement of magnetic structures. Time-of-flight instruments on cold neutron sources can produce data that have a high intensity and good resolution at high d-spacings. Such profiles have been used to study incommensurate magnetic structures such as FeAsO4 and β-CrPO4. A multiphase, multidataset refinement of the phase-separated perovskite (Pr0.35Y0.07Th0.04Ca0.04Sr0.5)MnO3 has been used to fit three components with different crystal and magnetic structures at low temperatures.

  5. 2010 Diffraction Methods in Structural Biology

    Energy Technology Data Exchange (ETDEWEB)

    Dr. Ana Gonzalez

    2011-03-10

    Advances in basic methodologies have played a major role in the dramatic progress in macromolecular crystallography over the past decade, both in terms of overall productivity and in the increasing complexity of the systems being successfully tackled. The 2010 Gordon Research Conference on Diffraction Methods in Structural Biology will, as in the past, focus on the most recent developments in methodology, covering all aspects of the process from crystallization to model building and refinement, complemented by examples of structural highlights and complementary methods. Extensive discussion will be encouraged and it is hoped that all attendees will participate by giving oral or poster presentations, the latter using the excellent poster display area available at Bates College. The relatively small size and informal atmosphere of the meeting provides an excellent opportunity for all participants, especially younger scientists, to meet and exchange ideas with leading methods developers.

  6. Structure of molten yttrium aluminates: a neutron diffraction study

    Energy Technology Data Exchange (ETDEWEB)

    Cristiglio, V [Centre de Recherche sur les Materiaux a Haute Temperature, CNRS-CRMHT, 1d avenue de la Recherche Scientifique, 45071 Orleans cedex 2 (France); Hennet, L [Centre de Recherche sur les Materiaux a Haute Temperature, CNRS-CRMHT, 1d avenue de la Recherche Scientifique, 45071 Orleans cedex 2 (France); Cuello, G J [Institut Laue-Langevin, 6 rue Jules Horowitz, BP48 Grenoble cedex 9 (France); Pozdnyakova, I [Centre de Recherche sur les Materiaux a Haute Temperature, CNRS-CRMHT, 1d avenue de la Recherche Scientifique, 45071 Orleans cedex 2 (France); Johnson, M R [Institut Laue-Langevin, 6 rue Jules Horowitz, BP48 Grenoble cedex 9 (France); Fischer, H E [Institut Laue-Langevin, 6 rue Jules Horowitz, BP48 Grenoble cedex 9 (France); Zanghi, D [Centre de Recherche sur les Materiaux a Haute Temperature, CNRS-CRMHT, 1d avenue de la Recherche Scientifique, 45071 Orleans cedex 2 (France); Van, Q Vu [Institute of Mathematical and Physical Sciences, University of Wales, Aberystwyth SY23 3BZ (United Kingdom); Wilding, M C [Institute of Mathematical and Physical Sciences, University of Wales, Aberystwyth SY23 3BZ (United Kingdom); Greaves, G N [Institute of Mathematical and Physical Sciences, University of Wales, Aberystwyth SY23 3BZ (United Kingdom); Price, D L [Centre de Recherche sur les Materiaux a Haute Temperature, CNRS-CRMHT, 1d avenue de la Recherche Scientifique, 45071 Orleans cedex 2 (France)

    2007-10-17

    We used the aerodynamic levitation technique combined with CO{sub 2} laser heating to study the structure of liquid yttrium aluminates above their melting point with neutron diffraction. For various yttria contents, we determined the structure factors and corresponding pair correlation functions describing the short-range order in the liquids. In particular, we derived Al-O and Y-O bond distances and coordination numbers. Experimental data are compared with ab initio molecular dynamics, carried out using the VASP code where the interatomic forces are obtained from density functional theory. In particular, partial pair correlation functions have been calculated and are in relatively good agreement with the experimental observations.

  7. Integration of macromolecular diffraction data using radial basis function networks.

    Science.gov (United States)

    Pokrić, B; Allinson, N M; Helliwell, J R

    2000-11-01

    This paper presents a novel approach for intensity calculation of X-ray diffraction spots based on a two-stage radial basis function (RBF) network. The first stage uses pre-determined reference profiles from a database as basis functions in order to locate the diffraction spots and identify any overlapping regions. The second-stage RBF network employs narrow basis functions capable of local modifications of the reference profiles leading to a more accurate observed diffraction spot approximation and therefore accurate determination of spot positions and integrated intensities.

  8. Multidataset Refinement Resonant Diffraction, and Magnetic Structures

    OpenAIRE

    Attfield, J. Paul

    2004-01-01

    The scope of Rietveld and other powder diffraction refinements continues to expand, driven by improvements in instrumentation, methodology and software. This will be illustrated by examples from our research in recent years. Multidataset refinement is now commonplace; the datasets may be from different detectors, e.g., in a time-of-flight experiment, or from separate experiments, such as at several x-ray energies giving resonant information. The complementary use of x rays and neutrons is exe...

  9. Optical laue diffraction on photonic structures designed by laser lithography

    Science.gov (United States)

    Samusev, K. B.; Rybin, M. V.; Lukashenko, S. Yu.; Limonov, M. F.

    2016-06-01

    Two-dimensional photonic crystals with square symmetry C 4v were obtained using the laser lithography method. The structure of these samples was studied by scanning electron microscopy. Optical Laue diffraction for monochromatic light was studied experimentally depending on the incidence angle of laser beam and lattice constant. Interpretation of the observed diffraction patterns is given in the framework of the Laue diffraction mechanism for an one-dimensional chain of scattering elements. Red thresholds for different diffraction orders were determined experimentally and theoretically. The results of calculations are in an excellent agreement with experiment.

  10. First measurement of the deep-inelastic structure of proton diffraction

    CERN Document Server

    Ahmed, T; Lindner, A; Lindström, G; Link, J; Linsel, F; Lipinski, J; List, B; Lobo, G; Loch, P; Lohmander, H; Lomas, J; López, G C; Lubimov, V; Lüke, D; Magnussen, N; Malinovskii, E I; Mani, S; Maracek, R; Marage, P; Marks, J; Marshall, R; Martens, J; Martin, R; Martyn, H U; Martyniak, J; Masson, S; Mavroidis, T; Maxfield, S J; McMahon, S J; Mehta, A; Meier, K; Mercer, D; Merz, T; Meyer, C A; Meyer, H; Meyer, J; Migliori, A; Mikocki, S; Milstead, D; Moreau, F; Morris, J V; Mroczko, E; Müller, G; Müller, K; Murín, P; Nagovizin, V; Nahnhauer, R; Naroska, Beate; Naumann, T; Newman, P R; Newton, D; Neyret, D; Nguyen, H K; Nicholls, T C; Niebergall, F; Niebuhr, C B; Niedzballa, C; Nisius, R; Nowak, G; Noyes, G W; Nyberg-Werther, M; Oakden, M; Oberlack, H; Obrock, U; Olsson, J E; Ozerov, D; Panaro, E; Panitch, A; Pascaud, C; Patel, G D; Peppel, E; Pérez, E; Phillips, J P; Pichler, C; Pieuchot, A; Pitzl, D; Pope, G; Prell, S; Prosi, R; Rabbertz, K; Rädel, G; Raupach, F; Reimer, P; Reinshagen, S; Ribarics, P; Rick, H; Riech, V; Riedlberger, J; Riess, S; Rietz, M; Rizvi, E; Robertson, S M; Robmann, P; Roloff, H E; Roosen, R; Rosenbauer, K; Rostovtsev, A; Rouse, F; Royon, C; Ruter, K; Rusakov, S; Rybicki, K; Rylko, R; Sahlmann, N; Salesch, S G; Sánchez, E; Sankey, D P C; Schacht, P; Schiek, S; Schleper, P; von Schlippe, W; Schmidt, C; Schmidt, D; Schmidt, G; Schöning, A; Schröder, V; Schuhmann, E; Schwab, B; Schwind, A; Sefkow, F; Seidel, M; Sell, R; Semenov, A; Shekelian, V; Shevyakov, I; Shooshtari, H; Shtarkov, L N; Siegmon, G; Siewert, U; Sirois, Y; Skillicorn, I O; Smirnov, P; Smith, J R; Solochenko, V; Soloviev, Yu; Spiekermann, J; Spielman, S; Spitzer, H; Starosta, R; Steenbock, M; Steffen, P; Steinberg, R; Stella, B; Stephens, K; Stier, J; Stiewe, J; Stösslein, U; Stolze, K; Strachota, J; Straumann, U; Struczinski, W; Sutton, J P; Tapprogge, Stefan; Chernyshov, V; Thiebaux, C; Thompson, G; Truöl, P; Turnau, J; Tutas, J; Uelkes, P; Usik, A; Valkár, S; Valkárová, A; Vallée, C; Van Esch, P; Van Mechelen, P; Vartapetian, A H; Vazdik, Ya A; Verrecchia, P; Villet, G; Wacker, K; Wagener, A; Wagener, M; Walker, I W; Walther, A; Weber, G; Weber, M; Wegener, D; Wegner, A; Wellisch, H P; West, L R; Willard, S; Winde, M; Winter, G G; Wittek, C; Wright, A E; Wünsch, E; Wulff, N; Yiou, T P; Zácek, J; Zarbock, D; Zhang, Z; Zhokin, A; Zimmer, M; Zimmermann, W; Zomer, F; Zuber, K

    1995-01-01

    A measurement is presented, using data taken with the H1 detector at HERA, of the contribution of diffractive interactions to deep-inelastic electron-proton scattering. The diffractive contribution to the proton structure function is evaluated as a function of the appropriate deep-inelastic scattering variables using a class of deep-inelastic ep scattering events with no hadronic energy flow in an interval of pseudo-rapidity adjacent to the proton beam direction. The dependence of this contribution on x-pomeron is consistent with both a diffractive interpretation and a factorisable ep diffractive cross section. A first measurement of the deep-inelastic structure of the pomeron in the form of a factorised structure function is presented. This structure function is observed to be consistent with scale invariance.

  11. Particle manipulation beyond the diffraction limit using structured super-oscillating light beams

    CERN Document Server

    Singh, Brijesh Kumar; Roichman, Yael; Arie, Ady

    2016-01-01

    The diffraction limited resolution of light focused by a lens was derived in 1873 by Ernst Abbe. Later in 1952, a method to reach sub-diffraction light spots was proposed by modulating the wavefront of the focused beam. In a related development, super-oscillating functions, i.e. band limited functions that locally oscillate faster than their highest Fourier component, were introduced and experimentally applied for super-resolution microscopy. Up till now, only simple Gaussian-like sub-diffraction spots were used. Here we show that the amplitude and phase profile of these sub-diffraction spots can be arbitrarily controlled. In particular we utilize Hermite-Gauss, Laguerre-Gauss and Airy functions to structure super-oscillating beams with sub-diffraction lobes. These structured beams are then used for high resolution trapping and manipulation of nanometer-sized particles. The trapping potential provides unprecedented localization accuracy and stiffness, significantly exceeding those provided by standard diffrac...

  12. Structural characterization of Bi{sub 2}Te{sub 3} and Sb{sub 2}Te{sub 3} as a function of temperature using neutron powder diffraction and extended X-ray absorption fine structure techniques

    Energy Technology Data Exchange (ETDEWEB)

    Mansour, A. N. [Naval Surface Warfare Center, Carderock Division, West Bethesda, Maryland 20817 (United States); Wong-Ng, W. [Materials Measurement Science Division National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States); Huang, Q. [Center for Neutron Research National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States); Tang, W. [Zhejiang Sci-Tech University, Hangzhou, Zhejiang 310018 (China); Thompson, A.; Sharp, J. [Marlow Industries, Inc Dallas, Texas 75238 (United States)

    2014-08-28

    The structure of Bi{sub 2}Te{sub 3} (Seebeck coefficient Standard Reference Material (SRM™ 3451)) and the related phase Sb{sub 2}Te{sub 3} have been characterized as a function of temperature using the neutron powder diffraction (NPD) and the extended X-ray absorption fine structure (EXAFS) techniques. The neutron structural studies were carried out from 20 K to 300 K for Bi{sub 2}Te{sub 3} and from 10 K to 298 K for Sb{sub 2}Te{sub 3}. The EXAFS technique for studying the local structure of the two compounds was conducted from 19 K to 298 K. Bi{sub 2}Te{sub 3} and Sb{sub 2}Te{sub 3} are isostructural, with a space group of R3{sup ¯}m. The structure consists of repeated quintuple layers of atoms, Te2-M-Te1-M-Te2 (where M = Bi or Sb) stacking along the c-axis of the unit cell. EXAFS was used to examine the bond distances and static and thermal disorders for the first three shells of Bi{sub 2}Te{sub 3} and Sb{sub 2}Te{sub 3} as a function of temperature. The temperature dependencies of thermal disorders were analyzed using the Debye and Einstein models for lattice vibrations. The Debye and Einstein temperatures for the first two shells of Bi{sub 2}Te{sub 3} are similar to those of Sb{sub 2}Te{sub 3} within the uncertainty in the data. However, the Debye and Einstein temperatures for the third shell of Bi-Bi are significantly lower than those of the third shell of Sb-Sb. The Einstein temperature for the third shell is consistent with a soft phonon mode in both Bi{sub 2}Te{sub 3} and Sb{sub 2}Te{sub 3}. The lower Einstein temperature of Bi-Bi relative to Sb-Sb is consistent with the lower value of thermal conductivity of Bi{sub 2}Te{sub 3} relative to Sb{sub 2}Te{sub 3}.

  13. Solving Crystal Structures from Powder Diffraction Data

    DEFF Research Database (Denmark)

    Christensen, A. Nørlund; Lehmann, M. S.; Nielsen, Mogens

    1985-01-01

    High resolution powder data from both neutron and X-ray (synchrotron) sources have been used to estimate the possibility of direct structure determination from powder data. Two known structures were resolved by direct methods with neutron and X-ray data. With synchrotron X-ray data, the measured...... range of data was insufficient for a structure analysis, but the R-factor calculations showed the intensities extracted from the profile data to be of acceptable quality. The results were used to estimate the largest structure that might be solved using routine techniques. It was found that the limit...... would be near twenty atoms in the asymmetric part of a centro-symmetric structure....

  14. Electron Diffraction Determination of Nanoscale Structures

    Energy Technology Data Exchange (ETDEWEB)

    Parks, Joel H

    2013-03-01

    Dominant research results on adsorption on gold clusters are reviewed, including adsorption of H{sub 2}O and O{sub 2} on gold cluster cations and anions, kinetics of CO adsorption to middle sized gold cluster cations, adsorption of CO on Au{sub n}{sup +} with induced changes in structure, and H{sub 2}O enhancement of CO adsorption.

  15. Oxygen as a site specific structural probe in neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Neuefeind, Joerg C [ORNL; Simonson, J Michael {Mike} [ORNL; Salmon, Phil [University of Bath; Zeidler, Anita [University of Bath; Fischer, Henry E [Institut Laue-Langevin (ILL); Rauch, Helmut [E141 Atominstitut der & #xD6; sterreichischen Universit& #xE4; ten,; Markland, Thomas [Columbia University; Lemmel, Hartmut [Technical University Vienna

    2011-01-01

    Oxygen is a ubiquitous element, playing an essential role in most scientific and technological disciplines, and is often incorporated within a structurally disordered material where examples include molten silicates in planetary science, glasses used for lasers and optical communication, and water in biological processes. Establishing the structure of a liquid or glassy oxide and thereby its relation to the functional properties of a material is not, however, a trivial task owing to the complexity associated with atomic disorder. Here we approach this challenge by measuring the bound coherent neutron scattering lengths of the oxygen isotopes with the sensitive technique of neutron interferometry. We find that there is a small but finite contrast of 0.204(6) fm between the scattering lengths of the isotope 18O and oxygen of natural isotopic abundance natO, contrary to tables of recommended values. This has enabled us to investigate the structure of both light and heavy water by exploiting, for the first time, the method of oxygen isotope substitution in neutron diffraction, thus circumventing many of the significant problems associated with more traditional methods in which hydrogen is substituted by deuterium. We find a difference of ~0.5% between the O-H and O-D intra-molecular bond distances which is much smaller than recent estimates based on diffraction data and is found to be in excellent agreement with path integral molecular dynamics simulations made with a flexible polarisable water model. Our results demonstrate the potential for using oxygen isotope substitution as a powerful and effective site specific probe in a plethora of materials, of pertinence as instrumentation at next generation neutron sources comes online

  16. Diffraction control of subwavelength structured light beams in Kapitza media.

    Science.gov (United States)

    Huang, Changming; Ye, Fangwei; Chen, Xianfeng

    2015-05-18

    Kapitza tandem structures, consisting of thin alternating layers with opposite signs of the dielectric permittivity, have been recently predicted to afford diffraction arrest of focused microwave radiation [Phys. Rev. Lett. 110, 143901 (2013)]. Here we study the applicability of the Kapitza effect to control the propagation of structured subwavelength light beams. We show that a sufficiently deep modulation of the dielectric permittivity allows a nearly complete diffraction cancellation of multiple-peak subwavelength beams, and we study how the degree of diffraction cancellation decreases as the spatial spectrum of the input beam broadens. We also find that subwavelength light beams can be steered by varying the depth of the permittivity modulation. In particular, a sufficiently large permittivity modulation is shown to cause otherwise titled inputs to propagate always along the direction of modulation.

  17. Highlighting material structure with transmission electron diffraction correlation coefficient maps.

    Science.gov (United States)

    Kiss, Ákos K; Rauch, Edgar F; Lábár, János L

    2016-04-01

    Correlation coefficient maps are constructed by computing the differences between neighboring diffraction patterns collected in a transmission electron microscope in scanning mode. The maps are shown to highlight material structural features like grain boundaries, second phase particles or dislocations. The inclination of the inner crystal interfaces are directly deduced from the resulting contrast.

  18. From atomic structure to excess entropy: a neutron diffraction and density functional theory study of CaO-Al₂O₃-SiO₂ melts.

    Science.gov (United States)

    Liu, Maoyuan; Jacob, Aurélie; Schmetterer, Clemens; Masset, Patrick J; Hennet, Louis; Fischer, Henry E; Kozaily, Jad; Jahn, Sandro; Gray-Weale, Angus

    2016-04-06

    Calcium aluminosilicate CaO-Al2O3-SiO2 (CAS) melts with compositions (CaO-SiO2)(x)(Al2O3)(1-x) for x  theory molecular dynamics modelling. Simulated structure factors are found to be in good agreement with experimental structure factors. Local atomic structures from simulations reveal the role of calcium cations as a network modifier, and aluminium cations as a non-tetrahedral network former. Distributions of tetrahedral order show that an increasing concentration of the network former Al increases entropy, while an increasing concentration of the network modifier Ca decreases entropy. This trend is opposite to the conventional understanding that increasing amounts of network former should increase order in the network liquid, and so decrease entropy. The two-body correlation entropy S2 is found to not correlate with the excess entropy values obtained from thermochemical databases, while entropies including higher-order correlations such as tetrahedral order, O-M-O or M-O-M bond angles and Q(N) environments show a clear linear correlation between computed entropy and database excess entropy. The possible relationship between atomic structures and excess entropy is discussed.

  19. Determination of the Cu(110)-c(6X2)-O structure by x-ray diffraction

    DEFF Research Database (Denmark)

    Feidenhans'l, R.; Grey, F.; Johnson, R.L.

    1991-01-01

    We have performed a structural determination of the Cu(110)-c(6 X 2)-O surface by x-ray diffraction. A model including only copper atoms is found on the basis of the Patterson function; the positions of the oxygen atoms are revealed in an electron-density-difference map. The final structure has a...

  20. Ab initio structure determination via powder X-ray diffraction

    Indian Academy of Sciences (India)

    Digamber G Porob; T N Guru Row

    2001-10-01

    Structure determination by powder X-ray diffraction data has gone through a recent surge since it has become important to get to the structural information of materials which do not yield good quality single crystals. Although the method of structure completion when once the starting model is provided is facile through the Rietveld refinement technique, the structure solution ab initio os still not push-button technology. In this article a survey of the recent development in this area is provided with an illustration of the structure determination of -NaBi3V2O10.

  1. Grazing incidence neutron diffraction from large scale 2D structures

    Energy Technology Data Exchange (ETDEWEB)

    Toperverg, B. P.; Felcher, G. P.; Metlushko, V. V.; Leiner, V.; Siebrecht, R.; Nikonov, O.

    2000-01-13

    The distorted wave Born approximation (DWBA) is applied to evaluate the diffraction pattern of neutrons (or X-rays) from a 2D array of dots deposited onto a dissimilar substrate. With the radiation impinging on the surface at a grazing incidence angle {alpha}, the intensities diffracted both in and out the plane of specular reflection are calculated as a function of the periodicity of the array, height and diameter of the dots. The results are presented in the form of diffracted intensity contours in a plane with coordinates {alpha} and {alpha}{prime}, the latter being the glancing angle of scattering. The optimization of the experimental conditions for polarized neutron experiments on submicron dots is discussed. The feasibility of such measurements is confirmed by a test experiment.

  2. Determination of organic crystal structures by X ray powder diffraction

    CERN Document Server

    McBride, L

    2000-01-01

    The crystal structure of Ibuprofen has been solved from synchrotron X-ray powder diffraction data using a genetic algorithm (GA). The performance of the GA is improved by incorporating prior chemical information in the form of hard limits on the values that can be taken by the flexible torsion angles within the molecule. Powder X-ray diffraction data were collected for the anti-convulsant compounds remacemide, remacemide nitrate and remacemide acetate at 130 K on BM 16 at the X-ray European Synchrotron Radiation Facility (ESRF) at Grenoble. High quality crystal structures were obtained using data collected to a resolution of typically 1.5 A. The structure determinations were performed using a simulated annealing (SA) method and constrained Rietveld refinements for the structures converged to chi sup 2 values of 1.64, 1.84 and 1.76 for the free base, nitrate and acetate respectively. The previously unknown crystal structure of the drug famotidine Form B has been solved using X-ray powder diffraction data colle...

  3. A Procedure to Obtain Reliable Pair Distribution Functions of Non-Crystalline Materials from Diffraction Data

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Carneiro, K.

    1977-01-01

    A simple numerical method, which unifies the calculation of structure factors from X-ray or neutron diffraction data with the calculation of reliable pair distribution functions, is described. The objective of the method is to eliminate systematic errors in the normalizations and corrections of t...

  4. Blazed Grating Resonance Conditions and Diffraction Efficiency Optical Transfer Function

    KAUST Repository

    Stegenburgs, Edgars

    2017-01-08

    We introduce a general approach to study diffraction harmonics or resonances and resonance conditions for blazed reflecting gratings providing knowledge of fundamental diffraction pattern and qualitative understanding of predicting parameters for the most efficient diffraction.

  5. Structured illumination for tomographic X-ray diffraction imaging.

    Science.gov (United States)

    Greenberg, Joel A; Hassan, Mehadi; Krishnamurthy, Kalyani; Brady, David

    2014-02-21

    Tomographic imaging of the molecular structure of an object is important for a variety of applications, ranging from medical and industrial radiography to security screening. X-ray diffraction imaging is the preeminent technique for performing molecular analysis of large volumes. Here we propose and demonstrate a new measurement architecture to improve the source and detector efficiency for diffraction imaging. In comparison with previous techniques, our approach reduces the required overall scan time by 1-2 orders of magnitude, which makes possible real-time scanning of a broad range of materials over a large volume using a table-top setup. This method, which relies on structuring spatially the illumination incident on an object moving relative to the X-ray source, is compatible with existing systems and has the potential to significantly enhance performance in an array of areas, such as medical diagnostic imaging and explosives detection.

  6. Radial distribution function imaging by STEM diffraction: Phase mapping and analysis of heterogeneous nanostructured glasses

    Energy Technology Data Exchange (ETDEWEB)

    Mu, Xiaoke, E-mail: muxiaoke@gmail.com [Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen (Germany); Helmholtz-Institute Ulm for Electrochemical Energy Storage (HIU), Karlsruhe Institute of Technology (KIT), 89081 Ulm (Germany); Wang, Di [Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen (Germany); Karlsruhe Nano Micro Facility (KNMF), Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen (Germany); Feng, Tao [Herbert Gleiter Institute of Nanoscience, Nanjing University of Science and Technology (NJUST), 210094 Nanjing (China); Kübel, Christian [Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen (Germany); Helmholtz-Institute Ulm for Electrochemical Energy Storage (HIU), Karlsruhe Institute of Technology (KIT), 89081 Ulm (Germany); Karlsruhe Nano Micro Facility (KNMF), Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen (Germany)

    2016-09-15

    Characterizing heterogeneous nanostructured amorphous materials is a challenging topic, because of difficulty to solve disordered atomic arrangement in nanometer scale. We developed a new transmission electron microscopy (TEM) method to enable phase analysis and mapping of heterogeneous amorphous structures. That is to combine scanning TEM (STEM) diffraction mapping, radial distribution function (RDF) analysis, and hyperspectral analysis. This method was applied to an amorphous zirconium oxide and zirconium iron multilayer system, and showed extreme sensitivity to small atomic packing variations. This approach helps to understand local structure variations in glassy composite materials and provides new insights to correlate structure and properties of glasses. - Highlights: • A method for phase mapping of nanostructured amorphous materials was developed. • The phase mapping is purely based on structural information. • The method combines STEM diffraction with radial distribution function analysis. • The method was applied on an amorphous multilayer for demonstrating its sensitivity.

  7. Development of diffractive antireflection structures on ZnSe for high power CO II laser applications

    Science.gov (United States)

    Reversat, Fabien; Berthou, Thierry; Tisserand, Stéphane; Dupuy, Lionel; Gautier, Sophie; Muys, Peter; Delbeke, Danae; Grojo, David; Laraichi, Mohammed; Delaporte, Philippe

    2008-04-01

    The unavoidable absorption of thin films used in antireflective coatings forms a permanent bottleneck in the development of optics for high power laser applications. A valid alternative would be the micro-structuring of the optics surface, realizing a diffraction grating which emulates the functioning of an Anti-Reflection thin film layer. Due to the absence of film material, this diffractive structure would not contribute to the overall absorption of the optics. This paper investigates the practical limits of this strategy, applied to zinc selenide as low absorption infrared substrate material.

  8. High-resolution structure of viruses from random diffraction snapshots

    CERN Document Server

    Hosseinizadeh, A; Dashti, A; Fung, R; D'Souza, R M; Ourmazd, A

    2014-01-01

    The advent of the X-ray Free Electron Laser (XFEL) has made it possible to record diffraction snapshots of biological entities injected into the X-ray beam before the onset of radiation damage. Algorithmic means must then be used to determine the snapshot orientations and thence the three-dimensional structure of the object. Existing Bayesian approaches are limited in reconstruction resolution typically to 1/10 of the object diameter, with the computational expense increasing as the eighth power of the ratio of diameter to resolution. We present an approach capable of exploiting object symmetries to recover three-dimensional structure to high resolution, and thus reconstruct the structure of the satellite tobacco necrosis virus to atomic level. Our approach offers the highest reconstruction resolution for XFEL snapshots to date, and provides a potentially powerful alternative route for analysis of data from crystalline and nanocrystalline objects.

  9. Liquid structure of pure iron by X-ray diffraction

    Institute of Scientific and Technical Information of China (English)

    Jun Luo; Qijie Zhai; Pei Zhao; Xubo Qin

    2004-01-01

    The liquid structure of pure iron at 1540, 1560 and 1580℃ was studied by X-ray diffraction. The results show that near the melting point there is a medium-range order structure that fades away with the increasing temperature. The average nearest distance of atoms is almost independent of the melts temperature, but the average coordination number, the atom cluster size and the atom number in an atom cluster all decrease with the increasing temperature of the melt. Near the melting point there area lot of atom clusters in the pure iron melt. The atom cluster of pure iron has the body-centered cubic lattices, which are kept from the solid state. And the body-centered cubic lattices connect into network by occupying a same edge. The atoms in the surrounding of the atom clusters are arranged disorderly.

  10. On the Intensity Distribution Function of Blazed Reflective Diffraction Gratings

    OpenAIRE

    Casini, R.; Nelson, P G

    2014-01-01

    We derive from first principles the expression for the angular/wavelength distribution of the intensity diffracted by a blazed reflective grating, according to a scalar theory of diffraction. We considered the most common case of a groove profile with rectangular apex. Our derivation correctly identifies the geometric parameters of a blazed reflective grating that determine its diffraction efficiency, and fixes an incorrect but commonly adopted expression in the literature. We compare the pre...

  11. On the Intensity Distribution Function of Blazed Reflective Diffraction Gratings

    CERN Document Server

    Casini, R

    2014-01-01

    We derive from first principles the expression for the angular/wavelength distribution of the intensity diffracted by a blazed reflective grating, according to a scalar theory of diffraction. We considered the most common case of a groove profile with rectangular apex. Our derivation correctly identifies the geometric parameters of a blazed reflective grating that determine its diffraction efficiency, and fixes an incorrect but commonly adopted expression in the literature. We compare the predictions of this scalar theory with those resulting from a rigorous vector treatment of diffraction from one-dimensional blazed reflective gratings.

  12. Structural studies of metal nanoparticles using high-energy x-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Kumara, L. S. R., E-mail: KUMARA.Rosantha@nims.go.jp; Yang, Anli; Song, Chulho [Synchrotron X-ray Station at SPring-8, National Institute for Materials Science (NIMS) 1-1-1 Kouto, Sayo, Hyogo, 679-5148 (Japan); Sakata, Osami, E-mail: SAKATA.Osami@nims.go.jp [Synchrotron X-ray Station at SPring-8, National Institute for Materials Science (NIMS) 1-1-1 Kouto, Sayo, Hyogo, 679-5148 (Japan); Synchrotron X-ray Group, Quantum Beam Unit, NIMS, 1-1-1 Kouto, Sayo, Hyogo, 679-5148 (Japan); Department of Innovative and Engineered Materials, Tokyo Institute of Technology, 4259-J3-16, Nagatsuta, Midori, Yokohama 226-8502 (Japan); Kohara, Shinji [Synchrotron X-ray Station at SPring-8, National Institute for Materials Science (NIMS) 1-1-1 Kouto, Sayo, Hyogo, 679-5148 (Japan); Synchrotron X-ray Group, Quantum Beam Unit, NIMS, 1-1-1 Kouto, Sayo, Hyogo, 679-5148 (Japan); Japan Synchrotron Radiation Research Institute (SPring-8/JASRI), 1-1-1 Kouto, Sayo, Hyogo 679-5198 (Japan); Kusada, Kohei; Kobayashi, Hirokazu [Division of Chemistry, Graduate School of Science, Kyoto University, Kitashirakawa Oiwake-cho, Sakyo-ku, Kyoto 606-8502 Japan (Japan); Kitagawa, Hiroshi [Division of Chemistry, Graduate School of Science, Kyoto University, Kitashirakawa Oiwake-cho, Sakyo-ku, Kyoto 606-8502 Japan (Japan); INAMORI Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 Japan (Japan); Institute for Integrated Cell-Material Sciences (iCeMS), Kyoto University, Yoshida, Sakyo-ku, Kyoto 606-8501 Japan (Japan)

    2016-07-27

    The XRD patterns of nanoparticles exhibit broad Bragg peaks because of small size, where the contribution of diffuse component provides us with inherent structural information. Therefore, pair distribution function obtained from a Fourier transformation of high-energy XRD data and structure modeling on the basis of diffraction data becomes an essential tool to understand the structure of nanoparticles. This promising tool was utilized to obtain structural information of Pd/Pt bimetallic core/shell and solid-solution nanoparticles, which show much attention due to their improved hydrogen storage capacity and catalytic activity.

  13. Photoelectron diffraction k-space volumes of the c(2x2) Mn/Ni(100) structure

    Energy Technology Data Exchange (ETDEWEB)

    Banerjee, S.; Denlinger, J.; Chen, X. [Univ. of Wisconsin, Milwaukee, WI (United States)] [and others

    1997-04-01

    Traditionally, x-ray photoelectron diffraction (XPD) studies have either been done by scanning the diffraction angle for fixed kinetic energy (ADPD), or scanning the kinetic energy at fixed exit angle (EDPD). Both of these methods collect subsets of the full diffraction pattern, or volume, which is the intensity of photoemission as a function of momentum direction and magnitude. With the high density available at the Spectromicroscopy Facility (BL 7.0) {open_quotes}ultraESCA{close_quotes} station, the authors are able to completely characterize the photoelectron diffraction patterns of surface structures, up to several hundred electron volts kinetic energy. This large diffraction `volume` can then be analyzed in many ways. The k-space volume contains as a subset the energy dependent photoelectron diffraction spectra along all emission angles. It also contains individual, hemispherical, diffraction patterns at specific kinetic energies. Other `cuts` through the data set are also possible, revealing new ways of viewing photoelectron diffraction data, and potentially new information about the surface structure being studied. In this article the authors report a brief summary of a structural study being done on the c(2x2) Mn/Ni(100) surface alloy. This system is interesting for both structural and magnetic reasons. Magnetically, the Mn/Ni(100) surface alloy exhibits parallel coupling of the Mn and Ni moments, which is opposite to the reported coupling for the bulk, disordered, alloy. Structurally, the Mn atoms are believed to lie well above the surface plane.

  14. Contemporary Use of Anomalous Diffraction in Biomolecular Structure Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Liu Q.; Hendrickson, W.

    2017-01-01

    The normal elastic X-ray scattering that depends only on electron density can be modulated by an ?anomalous? component due to resonance between X-rays and electronic orbitals. Anomalous scattering thereby precisely identifies atomic species, since orbitals distinguish atomic elements, which enables the multi- and single-wavelength anomalous diffraction (MAD and SAD) methods. SAD now predominates in de novo structure determination of biological macromolecules, and we focus here on the prevailing SAD method. We describe the anomalous phasing theory and the periodic table of phasing elements that are available for SAD experiments, differentiating between those readily accessible for at-resonance experiments and those that can be effective away from an edge. We describe procedures for present-day SAD phasing experiments and we discuss optimization of anomalous signals for challenging applications. We also describe methods for using anomalous signals as molecular markers for tracing and element identification. Emerging developments and perspectives are discussed in brief.

  15. Nano structured materials studied by coherent X-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Gulden, Johannes

    2013-03-15

    Structure determination with X-rays in crystallography is a rapidly evolving field. Crystallographic methods for structure determination are based on the assumptions about the crystallinity of the sample. It is vital to understand the structure of possible defects in the crystal, because they can influence the structure determination. All conventional methods to characterize defects require a modelling through simulated data. No direct methods exist to image the core of defects in crystals. Here a new method is proposed, which will enable to visualize the individual scatterers around and at defects in crystals. The method is based on coherent X-ray scattering. X-rays are perfectly suited since they can penetrate thick samples and buried structures can be investigated Recent developments increased the coherent flux of X-Ray sources such as synchrotrons by orders of magnitude. As a result, the use of the coherent properties of X-rays is emerging as a new aspect of X-ray science. New upcoming and operating X-ray laser sources will accelerate this trend. One new method which has the capacity to recover structural information from the coherently scattered photons is Coherent X-ray Diffraction Imaging (CXDI). The main focus of this thesis is the investigation of the structure and the dynamics of colloidal crystals. Colloidal crystals can be used as a model for atomic crystals in order to understand the growth and defect structure. Despite the large interest in these structures, many details are still unknown.Therefore, it is vital to develop new approaches to measure the core of defects in colloidal crystals. After an introduction into the basics of the field of coherent X-ray scattering, this thesis introduces a novel method, Small Angle Bragg Coherent Diffractive Imaging, (SAB-CDI). This new measurement technique which besides the relevance to colloidal crystals can be applied to a large variety of nano structured materials. To verify the experimental possibilities the

  16. Complex Subduction Imaged by Diffractional Tomography of USArray Receiver Functions

    Science.gov (United States)

    Zhou, Y.

    2016-12-01

    Subduction of a large oceanic plate beneath a continental plate is a complex process. In the Western United States, fragmentation of the Farallon slab has been reported in recent tomographic models. In this study, we measure finite-frequency travel times of P410s and P660s receiver functions recorded at USArray Transportable Array (TA) stations for teleseismic events occurred between 2015 and 2011. We calculate the finite-frequency sensitivities of receiver functions to depth perturbations of the 410-km and 660-km discontinuities to obtain high resolution mantle transition zone models based on diffractional tomography. The high-resolution discontinuity models reveal several interesting anomalies associated with complex subduction of the Farallon plate. In particular, we observe a linear feature in both the 410-km and 660-km discontinuity models. This mantle transition zone anomaly is roughly located in the western Snake River Plain and aligns with a major slab gap imaged in an earlier finite-frequency S-wave velocity model. We show that non-stationary upwellings generated by eastward propagation of a slab tearing event, together with a westward motion of the North American plate at a rate of about 1 to 1.5 centimeters per year (comparable to the half spreading rate of the Mid-Atlantic Ridge) in the past 16 million years can explain the age-progressive Snake River Plain / Yellowstone volcanic track. The slab to the west of the anomaly shows a near vertical subduction, it is heavily fragmented and the 410-km and 660-km discontinuity topography indicates that the southern fragment north of the Mendocino triple junction has subducted down to the mantle transition zone.

  17. On the atomic structure of liquid Ni-Si alloys: a neutron diffraction study

    Energy Technology Data Exchange (ETDEWEB)

    Gruner, S; Marczinke, J; Hoyer, W [Institute of Physics, Chemnitz University of Technology, D-09107 Chemnitz (Germany); Hennet, L [CNRS-CEMHTI, University of Orleans, F-45071 Orleans (France); Cuello, G J, E-mail: sascha.gruner@physik.tu-chemnitz.d [Institute Laue-Langevin, PO Box 156, F-38042 Grenoble (France)

    2009-09-23

    The atomic structure of the liquid NiSi and NiSi{sub 2} alloys is investigated by means of neutron diffraction experiments with isotopic substitution. From experimental data-sets obtained using four Ni isotopes, partial structure factors and pair correlation functions are obtained by applying a reverse Monte Carlo modelling approach. Both alloys were found to exhibit a strong tendency to hetero-coordination within the first coordination shell. In particular, covalent Si-Si bonds with somewhat greater distances seem to influence the structure of the liquid NiSi alloy.

  18. Time-Resolved Diffraction Profiles and Atomic Dynamics in Short-Pulse Laser-Induced Structural Transformations: Molecular Dynamics Study

    Science.gov (United States)

    2006-05-16

    clearly reflected in the evolution of the structure function. In just 3–4 ps the peaks characteristic of the fcc structure dis- appear and the structure...apparent in the figure. The diffraction peaks from 111 and 311 atomic planes, present in the original fcc structure , shift in the direction of smaller Q...the fcc crystalline structure. Each peak in Gr corresponds to a specific interatomic distance between a pair of atoms in a perfect fcc structure . For

  19. SUePDF: a program to obtain quantitative pair distribution functions from electron diffraction data

    Science.gov (United States)

    Tran, Dung Trung; Svensson, Gunnar; Tai, Cheuk-Wai

    2017-01-01

    SUePDF is a graphical user interface program written in MATLAB to achieve quantitative pair distribution functions (PDFs) from electron diffraction data. The program facilitates structural studies of amorphous materials and small nanoparticles using electron diffraction data from transmission electron microscopes. It is based on the physics of electron scattering as well as the total scattering methodology. A method of background modeling is introduced to treat the intensity tail of the direct beam, inelastic scattering and incoherent multiple scattering. Kinematical electron scattering intensity is scaled using the electron scattering factors. The PDFs obtained after Fourier transforms are normalized with respect to number density, nanoparticle form factor and the non-negativity of probability density. SUePDF is distributed as free software for academic users. PMID:28190994

  20. Scattering in Multilayered Structures: Diffraction from a Nanohole

    CERN Document Server

    Fernandez-Corbaton, Ivan; Molina-Terriza, Gabriel

    2011-01-01

    The spectral expansion of the Green's tensor for a planar multilayered structure allows us to semi analytically obtain the angular spectrum representation of the field scattered by an arbitrary dielectric perturbation present in the structure. In this paper we present a method to find the expansion coefficients of the scattered field, given that the electric field inside the perturbation is available. The method uses a complete set of orthogonal vector wave functions to solve the structure's vector wave equation. In the two semi-infinite bottom and top media, those vector wave functions coincide with the plane-wave basis vectors, including both propagating and evanescent components. The technique is used to obtain the complete angular spectrum of the field scattered by a nanohole in a metallic film under Gaussian illumination. We also show how the obtained formalism can easily be extended to spherically and cylindrically multilayered media. In those cases, the expansion coefficients would multiply the spheric...

  1. Nano-structured titanium and aluminium nitride coatings: Study by grazing incidence X-ray diffraction and X-ray absorption and anomalous diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Tuilier, M.-H., E-mail: marie-helene.tuilier@uha.fr [Universite de Haute Alsace (UHA), Laboratoire Physique et Mecanique Textile (LPMT), EA 4365 -conventionnee au CNRS, Equipe PPMR, F-68093 Mulhouse (France); Pac, M.-J. [Universite de Haute Alsace (UHA), Laboratoire Physique et Mecanique Textile (LPMT), EA 4365 - conventionnee au CNRS, Equipe PPMR, F-68093 Mulhouse (France); Anokhin, D.V. [Universite de Haute Alsace (UHA), CNRS, Institut de Science des Materiaux de Mulhouse (IS2M), LRC 7228, F-68093 Mulhouse (France); Moscow State University, Faculty of Fundamental Physical and Chemical Engineering, 119991, Moscow, GSP-1, 1-51 Leninskie Gory (Russian Federation); Ivanov, D.A. [Universite de Haute Alsace (UHA), CNRS, Institut de Science des Materiaux de Mulhouse (IS2M), LRC 7228, F-68093 Mulhouse (France); Rousselot, C. [Universite de Franche-Comte, FEMTO-ST (UMR CNRS 6174), F-25211 Montbeliard (France); Thiaudiere, D. [Synchrotron Soleil, Saint Aubin, F-91192 Gif sur Yvette (France)

    2012-12-30

    Titanium and aluminium nitride thin films, Ti{sub 1-x}Al{sub x}N (x = 0, x = 0.5, x = 0.68), deposited by reactive magnetron sputtering on silicon substrates are investigated by combining two different X-ray diffraction experiments carried out using synchrotron radiation. Grazing-incidence X-ray diffraction and Ti K-edge diffraction anomalous near edge structure spectroscopy provide information on the micro- and nano-structure of the films respectively, which play a crucial role in the functionality of coatings. The spectroscopic data of Ti{sub 0.50}Al{sub 0.50}N film show that Ti atoms in crystallized domains and grain boundaries are all in octahedral cubic local order, but their growth mode is quite different. It is found that the crystallized part of the Ti{sub 0.50}Al{sub 0.50}N film has a single-crystalline nature, whereas the TiN one presents a fibrillar microstructure. For Ti{sub 0.32}Al{sub 0.68}N film, grazing-incidence X-ray diffraction provides information on the uniaxial texture along the [001] direction of the hexagonal lattice. A sharp Ti K pre-edge peak is observed in diffraction anomalous near edge spectrum that definitely shows that Ti atoms are incorporated in the hexagonal lattice of those fibrillar domains. Moreover, the difference observed between Ti K-edge diffraction anomalous and X-ray absorption pre-edge regions proves that a significant part of Ti atoms is located in nanocrystallites with cubic symmetry outside of the crystallized domains. - Highlights: Black-Right-Pointing-Pointer We study nano and micro-structures of TiN, Ti{sub 0.50}Al{sub 0.50}N and Ti{sub 0.32}Al{sub 0.68}N films. Black-Right-Pointing-Pointer Anomalous diffraction solves the crystallized part regardless of grain boundaries. Black-Right-Pointing-Pointer TiN microstructure is fibrillar, Ti{sub 0.5}Al{sub 0.5}N presents single crystalline domains. Black-Right-Pointing-Pointer For Ti{sub 0.32}Al{sub 0.68}N, Ti atoms are located in nanocrystallites with cubic symmetry

  2. Application of image plate for structural studies of carbon nanotubes by high-energy X-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Hawelek, L. [A. Chelkowski Institute of Physics, University of Silesia, ul. Uniwersytecka 4, 40-007 Katowice (Poland); Koloczek, J. [A. Chelkowski Institute of Physics, University of Silesia, ul. Uniwersytecka 4, 40-007 Katowice (Poland); Burian, A. [A. Chelkowski Institute of Physics, University of Silesia, ul. Uniwersytecka 4, 40-007 Katowice (Poland)]. E-mail: burian@us.edu.pl; Dore, J.C. [School of Physical Sciences, University of Kent, Canterbury CT2 7NR (United Kingdom); Honkimaeki, V. [European Synchrotron Radiation Facility, BP 220, F-38043 Grenoble (France); Kyotani, T. [Institute of Multidisciplinary Research and Advanced Materials, Tohoku University, Katahira, Sendai 980-8577 (Japan)

    2005-09-29

    An image plate detector coupled with high-energy synchrotron radiation was used to determine the structure factor and the radial distribution function of carbon nanotubes obtained by a template CVD process. The image plate detector has proved to be a very efficient tool for structural studies of nanotubes providing diffraction data of good quality in relatively short time. The diffraction data were converted to real space yielding the radial distribution function which can be used for quantitative analysis of the atomic arrangement of the carbon nanotubes. The obtained results are compared to those of traditional experiments using a conventional point Ge detector.

  3. Focusing and imaging properties of diffractive optical elements with star-ring topological structure

    Science.gov (United States)

    Ke, Jie; Zhang, Junyong; Zhang, Yanli; Sun, Meizhi

    2015-08-01

    A kind of diffractive optical elements (DOE) with star-ring topological structure is proposed and their focusing and imaging properties are studied in detail. The so-called star-ring topological structure denotes that a large number of pinholes distributed in many specific zone orbits. In two dimensional plane, this structure can be constructed by two constrains, one is a mapping function, which yields total potential zone orbits, corresponding to the optical path difference (OPD); the other is a switching sequence based on the given encoded seed elements and recursion relation to operate the valid zone orbits. The focusing and imaging properties of DOE with star-ring topological structure are only determined by the aperiodic sequence, and not relevant to the concrete geometry structure. In this way, we can not only complete the traditional symmetrical DOE, such as circular Dammam grating, Fresnel zone plates, photon sieves, and their derivatives, but also construct asymmetrical elements with anisotropic diffraction pattern. Similarly, free-form surface or three dimensional DOE with star-ring topological structure can be constructed by the same method proposed. In consequence of smaller size, lighter weight, more flexible design, these elements may allow for some new applications in micro and nanphotonics.

  4. Image quality affected by diffraction of aperture structure arrangement in transparent active-matrix organic light-emitting diode displays.

    Science.gov (United States)

    Tsai, Yu-Hsiang; Huang, Mao-Hsiu; Jeng, Wei-de; Huang, Ting-Wei; Lo, Kuo-Lung; Ou-Yang, Mang

    2015-10-01

    Transparent display is one of the main technologies in next-generation displays, especially for augmented reality applications. An aperture structure is attached on each display pixel to partition them into transparent and black regions. However, diffraction blurs caused by the aperture structure typically degrade the transparent image when the light from a background object passes through finite aperture window. In this paper, the diffraction effect of an active-matrix organic light-emitting diode display (AMOLED) is studied. Several aperture structures have been proposed and implemented. Based on theoretical analysis and simulation, the appropriate aperture structure will effectively reduce the blur. The analysis data are also consistent with the experimental results. Compared with the various transparent aperture structure on AMOLED, diffraction width (zero energy position of diffraction pattern) of the optimize aperture structure can be reduced 63% and 31% in the x and y directions in CASE 3. Associated with a lenticular lens on the aperture structure, the improvement could reach to 77% and 54% of diffraction width in the x and y directions. Modulation transfer function and practical images are provided to evaluate the improvement of image blurs.

  5. Simulation of modulated protein crystal structure and diffraction data in a supercell and in superspace.

    Science.gov (United States)

    Lovelace, Jeffrey J; Simone, Peter D; Petříček, Václav; Borgstahl, Gloria E O

    2013-06-01

    The toolbox for computational protein crystallography is full of easy-to-use applications for the routine solution and refinement of periodic diffraction data sets and protein structures. There is a gap in the available software when it comes to aperiodic crystallographic data. Current protein crystallography software cannot handle modulated data, and small-molecule software for aperiodic crystallography cannot work with protein structures. To adapt software for modulated protein data requires training data to test and debug the changed software. Thus, a comprehensive training data set consisting of atomic positions with associated modulation functions and the modulated structure factors packaged as both a three-dimensional supercell and as a modulated structure in (3+1)D superspace has been created. The (3+1)D data were imported into Jana2006; this is the first time that this has been performed for protein data.

  6. Design of structurally colored surfaces based on scalar diffraction theory

    DEFF Research Database (Denmark)

    Johansen, Villads Egede; Andkjær, Jacob Anders; Sigmund, Ole

    2014-01-01

    reflective surface, paint-free text and coloration, UV-resistant coloring, etc. In this initial study, the main focus is on finding a systematic way to obtain these results. For now the simulation and optimization is based on a simple scalar diffraction theory model. From the results, several design issues...

  7. Design and optimization of broadband wide-angle antireflection structures for binary diffractive optics.

    Science.gov (United States)

    Chang, Chih-Hao; Waller, Laura; Barbastathis, George

    2010-04-01

    We propose a class of antireflecting structures that can effectively suppress reflections for binary diffractive optics. In this structure, multiple periodic thin films with gradually varying refractive indices are used to shift all reflected diffraction to the transmitted orders. The structure is optimized to operate over broad bands and wide angles using rigorous coupled-wave analysis and genetic algorithms. We validated the structure numerically using finite-difference time-domain methods. The proposed structure may lead to more efficient diffractive devices for applications in thin-film photovoltaic, waveguide coupler, and holographic optical elements.

  8. A single diffractive optical element implementing spectrum-splitting and beam-concentration functions simultaneously with high diffraction efficiency

    Institute of Scientific and Technical Information of China (English)

    Ye Jia-Sheng; Wang Jin-Ze; Huang Qing-Li; Dong Bi-Zhen; Zhang Yan; Yang Guo-Zhen

    2013-01-01

    In this paper,a novel method is proposed and employed to design a single diffractive optical element (DOE) for implementing spectrum-splitting and beam-concentration (SSBC) functions simultaneously.We develop an optimization algorithm,through which the SSBC DOE can be optimized within an arbitrary thickness range according to the limitations of modem photolithography technology.Theoretical simulation results reveal that the designed SSBC DOE has a high optical focusing efficiency.It is expected that the designed SSBC DOE should have practical applications in high-efficiency solar cell systems.

  9. A single diffractive optical element for implementing spectrum-splitting and beam-concentration functions simultaneously with high diffraction efficiency

    CERN Document Server

    Ye, Jia-Sheng; Huang, Qing-Li; Dong, Bi-Zhen; Zhang, Yan; Yang, Guo-Zhen

    2013-01-01

    In this paper, a novel method is proposed, and employed to design a single diffractive optical element (DOE) for implementing spectrum-splitting and beam-concentration (SSBC) functions simultaneously. We develop an optimization algorithm, through which the SSBC DOE can be optimized within an arbitrary thickness range, according to the limitations of modern photolithography technology. Theoretical simulation results reveal that the designed SSBC DOE has a high optical focusing efficiency. It is expected that the designed SSBC DOE should have practical applications in high-efficiency solar cell systems.

  10. Molecular conformation and structural correlations of liquid D-1-propanol through neutron diffraction

    Indian Academy of Sciences (India)

    A Sahoo; S Sarkar; P S R Krishna; V Bhagat; R N Joarder

    2008-07-01

    An analysis of neutron diffraction data of liquid deuterated 1-propanol at room temperature to extract its molecular conformation is presented. Being a big molecule with twelve atomic sites, the analysis is tricky and needs careful consideration. The resulting molecular parameters are compared with electron diffraction (gas phase), X-ray diffraction (liquid phase) and MD simulation results. Information about the hydrogen-bonded intermolecular structure in liquid is extracted and nature of the probable molecular association suggested.

  11. Atomic structure of "multilayer silicene" grown on Ag(111): Dynamical low energy electron diffraction analysis

    Science.gov (United States)

    Kawahara, Kazuaki; Shirasawa, Tetsuroh; Lin, Chun-Liang; Nagao, Ryo; Tsukahara, Noriyuki; Takahashi, Toshio; Arafune, Ryuichi; Kawai, Maki; Takagi, Noriaki

    2016-09-01

    We have investigated the atomic structure of the "multilayer silicene" grown on the Ag(111) single crystal surface by using low energy electron diffraction (LEED) and scanning tunneling microscopy (STM). We measured the intensity of the LEED spot as a function of the incident electron energy (I-V curve) and analyzed the I-V curve using a dynamical LEED theory. We have found that the Si(111)(√{ 3} ×√{ 3})-Ag model well reproduces the I-V curve whereas the models consisting of the honeycomb structure of Si do not. The bias dependence of the STM image of multilayer silicene agrees with that of the Si(111)(√{ 3} ×√{ 3})-Ag reconstructed surface. Consequently, we have concluded that the multilayer silicene grown on Ag(111) is identical to the Si(111)(√{ 3} ×√{ 3})-Ag reconstructed structure.

  12. Analysis of offset error for segmented micro-structure optical element based on optical diffraction theory

    Science.gov (United States)

    Su, Jinyan; Wu, Shibin; Yang, Wei; Wang, Lihua

    2016-10-01

    Micro-structure optical elements are gradually applied in modern optical system due to their characters such as light weight, replicating easily, high diffraction efficiency and many design variables. Fresnel lens is a typical micro-structure optical element. So in this paper we take Fresnel lens as base of research. Analytic solution to the Point Spread Function (PSF) of the segmented Fresnel lens is derived based on the theory of optical diffraction, and the mathematical simulation model is established. Then we take segmented Fresnel lens with 5 pieces of sub-mirror as an example. In order to analyze the influence of different offset errors on the system's far-field image quality, we obtain the analytic solution to PSF of the system under the condition of different offset errors by using Fourier-transform. The result shows the translation error along XYZ axis and tilt error around XY axis will introduce phase errors which affect the imaging quality of system. The translation errors along XYZ axis constitute linear relationship with corresponding phase errors and the tilt errors around XY axis constitute trigonometric function relationship with corresponding phase errors. In addition, the standard deviations of translation errors along XY axis constitute quadratic nonlinear relationship with system's Strehl ratio. Finally, the tolerances of different offset errors are obtained according to Strehl Criteria.

  13. Structure of naturally hydrated ferrihydrite revealed through neutron diffraction and first-principles modeling

    Science.gov (United States)

    Chappell, Helen F.; Thom, William; Bowron, Daniel T.; Faria, Nuno; Hasnip, Philip J.; Powell, Jonathan J.

    2017-08-01

    Ferrihydrite, with a ``two-line'' x-ray diffraction pattern (2L-Fh), is the most amorphous of the iron oxides and is ubiquitous in both terrestrial and aquatic environments. It also plays a central role in the regulation and metabolism of iron in bacteria, algae, higher plants, and animals, including humans. In this study, we present a single-phase model for ferrihydrite that unifies existing analytical data while adhering to fundamental chemical principles. The primary particle is small (20-50 Å) and has a dynamic and variably hydrated surface, which negates long-range order; collectively, these features have hampered complete characterization and frustrated our understanding of the mineral's reactivity and chemical/biochemical function. Near and intermediate range neutron diffraction (NIMROD) and first-principles density functional theory (DFT) were employed in this study to generate and interpret high-resolution data of naturally hydrated, synthetic 2L-Fh at standard temperature. The structural optimization overcomes transgressions of coordination chemistry inherent within previously proposed structures, to produce a robust and unambiguous single-phase model.

  14. Polar POLICRYPS diffractive structures generate cylindrical vector beams

    Energy Technology Data Exchange (ETDEWEB)

    Alj, Domenico; Caputo, Roberto, E-mail: roberto.caputo@fis.unical.it; Umeton, Cesare [Department of Physics and CNR-NANOTEC University of Calabria, I-87036 Rende (CS) (Italy); Paladugu, Sathyanarayana [Soft Matter Lab, Department of Physics, Bilkent University, Ankara 06800 (Turkey); Volpe, Giovanni [Soft Matter Lab, Department of Physics, Bilkent University, Ankara 06800 (Turkey); UNAM-National Nanotechnology Research Center, Bilkent University, Ankara 06800 (Turkey)

    2015-11-16

    Local shaping of the polarization state of a light beam is appealing for a number of applications. This can be achieved by employing devices containing birefringent materials. In this article, we present one such enables converting a uniformly circularly polarized beam into a cylindrical vector beam (CVB). This device has been fabricated by exploiting the POLICRYPS (POlymer-LIquid CRYstals-Polymer-Slices) photocuring technique. It is a liquid-crystal-based optical diffraction grating featuring polar symmetry of the director alignment. We have characterized the resulting CVB profile and polarization for the cases of left and right circularly polarized incoming beams.

  15. X-Ray Diffraction and the Discovery of the Structure of DNA

    Science.gov (United States)

    Crouse, David T.

    2007-01-01

    A method is described for teaching the analysis of X-ray diffraction of DNA through a series of steps utilizing the original methods used by James Watson, Francis Crick, Maurice Wilkins and Rosalind Franklin. The X-ray diffraction pattern led to the conclusion of the basic helical structure of DNA and its dimensions while basic chemical principles…

  16. X-Ray Diffraction and the Discovery of the Structure of DNA

    Science.gov (United States)

    Crouse, David T.

    2007-01-01

    A method is described for teaching the analysis of X-ray diffraction of DNA through a series of steps utilizing the original methods used by James Watson, Francis Crick, Maurice Wilkins and Rosalind Franklin. The X-ray diffraction pattern led to the conclusion of the basic helical structure of DNA and its dimensions while basic chemical principles…

  17. Small angle X ray diffraction investigation of twinned opal_like structures

    NARCIS (Netherlands)

    Samusev, A.K.; Sinev, I.S.; Samusev, K.B.; Rybin, M.V.; Mistonov, A.A.; Grigoryeva, N.A.; Grigoriev, S.V.; Petukhov, A.V.; Byelov, D.; Trofimova, E.Y.; Kurdyukov, D.A.; Golubev, V.G.; Limonov, M.F.

    2012-01-01

    Small angle X ray diffraction from synthetic opal films has been investigated as a function of the orientation of the sample. All the observed (hkl) diffraction reflections have been interpreted. The reconstruct tion of the reciprocal lattice of the studied opal films has been carried out. The diffr

  18. Small angle X ray diffraction investigation of twinned opal_like structures

    NARCIS (Netherlands)

    Samusev, A.K.; Sinev, I.S.; Samusev, K.B.; Rybin, M.V.; Mistonov, A.A.; Grigoryeva, N.A.; Grigoriev, S.V.; Petukhov, A.V.; Byelov, D.; Trofimova, E.Y.; Kurdyukov, D.A.; Golubev, V.G.; Limonov, M.F.

    2012-01-01

    Small angle X ray diffraction from synthetic opal films has been investigated as a function of the orientation of the sample. All the observed (hkl) diffraction reflections have been interpreted. The reconstruct tion of the reciprocal lattice of the studied opal films has been carried out. The diffr

  19. Nonlinear diffraction effects around a surface-piercing structure

    Energy Technology Data Exchange (ETDEWEB)

    Lalli, F.; Mascio, A. Di; Landrini, M. [Istituto Nazionale per Studi ed Esperienze di Architettura Navale, Rome (Italy)

    1995-12-31

    In the present paper the interaction of a wave system with a submerged or surface piercing body is studied. The wave diffraction caused by a cylinder in finite depth water and by a shoal is been computed and the results are compared with analytical solutions and experimental data. The problem is analyzed numerically in the frame of irrotational incompressible flow hypothesis. Both the linearized and the fully nonlinear mathematical models are studied. The numerical solution is gained by means of a mixed panel-desingularized formulation. An explicit time-marching algorithm updates the wave elevation and the potential at the free surface. In all cases, the numerical simulation mirrors the experimental data. In the case of the diffraction around a cylinder, the simulation confirms and extends the theoretical results of the second order analysis (Kriebel 1990, 1992): the linear model yields a very good estimation of the force amplitude acting on the body, while the wave profiles are poorly predicted when compared with the fully nonlinear simulation and the experimental data.

  20. X-ray diffraction structure analysis of MCM-48 mesoporous silica.

    Science.gov (United States)

    Solovyov, Leonid A; Belousov, Oleg V; Dinnebier, Robert E; Shmakov, Alexander N; Kirik, Sergey D

    2005-03-03

    The structure of MCM-48 mesoporous silicate materials has been fully characterized from X-ray diffraction data by applying recently developed methods of mesostructure analysis and full-profile refinement. The pore wall thickness of both as-made and calcined MCM-48 was determined with high precision to be 8.0(1) Angstrom. No regular variations of the wall thickness were detected, but its density was found to be ca. 10% higher in the low-curvature regions. The surfactant density in the pores was assessed around 0.6-0.7 g/cm(3) and was found to have a distinct minimum in the pore center similar to that detected previously in MCM-41. A new extended model function of the density distribution in MCM-48 is proposed on the basis of the structural features that were revealed.

  1. Structural Studies of Matrix Metalloproteinase by X-Ray Diffraction.

    Science.gov (United States)

    Decaneto, Elena; Lubitz, Wolfgang; Ogata, Hideaki

    2017-01-01

    Matrix Metalloproteinases (MMPs) are a family of proteolytic enzymes whose endopeptidase activity is dependent on the presence of specific metal ions. MT1-MMP (or MMP-14), which has been implicated in tumor progression and cellular invasion, contains a membrane-spanning region located C-terminal to a hemopexin-like domain and an N-terminal catalytic domain. We recombinantly expressed the catalytic domain of human MT1-MMP in E. coli and purified it from inclusion bodies using a refolding protocol that yielded significant quantities of active protein. Crystals of MT1-MMP were obtained using the vapour diffusion method. Here, we describe the protocols used for crystallization and the data analysis together with the resulting diffraction pattern.

  2. X-Ray Diffraction Powder Patterns and Thin Section Observations from the Sierra Madera Impact Structure

    Science.gov (United States)

    Huson, S. A.; Foit, F. F.; Watkinson, A. J.; Pope, M. C.

    2006-03-01

    X-Ray powder diffraction analysis and thin section observations of carbonate and siliciclastic samples from the Sierra Madera impact structure indicate moderate shock pressures (8 to 30 GPa) were generated during the formation of this crater.

  3. Neutron scattering and diffraction instrument for structural study on biology in Japan

    Energy Technology Data Exchange (ETDEWEB)

    Niimura, Nobuo [Japan Atomic Energy Research Inst., Ibaraki-ken (Japan)

    1994-12-31

    Neutron scattering and diffraction instruments in Japan which can be used for structural studies in biology are briefly introduced. Main specifications and general layouts of the instruments are shown.

  4. Structure and dynamics of aqueous 2-propanol: a THz-TDS, NMR and neutron diffraction study.

    Science.gov (United States)

    McGregor, James; Li, Ruoyu; Zeitler, J Axel; D'Agostino, Carmine; Collins, James H P; Mantle, Mick D; Manyar, Haresh; Holbrey, John D; Falkowska, Marta; Youngs, Tristan G A; Hardacre, Christopher; Stitt, E Hugh; Gladden, Lynn F

    2015-11-11

    Aqueous liquid mixtures, in particular, those involving amphiphilic species, play an important role in many physical, chemical and biological processes. Of particular interest are alcohol/water mixtures; however, the structural dynamics of such systems are still not fully understood. Herein, a combination of terahertz time-domain spectroscopy (THz-TDS) and NMR relaxation time analysis has been applied to investigate 2-propanol/water mixtures across the entire composition range; while neutron diffraction studies have been carried out at two specific concentrations. Excellent agreement is seen between the techniques with a maximum in both the relative absorption coefficient and the activation energy to molecular motion occurring at ∼90 mol% H2O. Furthermore, this is the same value at which well-established excess thermodynamic functions exhibit a maximum/minimum. Additionally, both neutron diffraction and THz-TDS have been used to provide estimates of the size of the hydration shell around 2-propanol in solution. Both methods determine that between 4 and 5 H2O molecules per 2-propanol are found in the 2-propanol/water clusters at 90 mol% H2O. Based on the acquired data, a description of the structure of 2-propanol/water across the composition range is presented.

  5. Time-resolved diffraction profiles and structural dynamics of Ni film under short laser pulse irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Zhibin; Zhigilei, Leonid V [University of Virginia, Department of Materials Science and Engineering, 116 Engineer' s Way, Charlottesville, VA 22904-4745 (United States)

    2007-04-15

    The evolution of the diffraction profiles during the fast thermoelastic deformation and structural transformations induced in a thin Ni film by short pulse laser irradiation is investigated in molecular dynamics simulations. Fast disappearance of the diffraction peaks characteristic for the initial crystal structure is related to the homogeneous nucleation and growth of liquid regions inside the overheated crystal. Transient thermoelastic deformation of the film prior to melting is reflected in shifts and splittings of the diffraction peaks, providing an opportunity for experimental probing of the ultrafast deformations.

  6. X-ray diffraction characterization of suspended structures forMEMS applications

    Energy Technology Data Exchange (ETDEWEB)

    Goudeau, P.; Tamura, N.; Lavelle, B.; Rigo, S.; Masri, T.; Bosseboeuf, A.; Sarnet, T.; Petit, J.-A.; Desmarres, J.-M.

    2005-09-15

    Mechanical stress control is becoming one of the major challenges for the future of micro and nanotechnologies. Micro scanning X-ray diffraction is one of the promising techniques that allows stress characterization in such complex structures at sub micron scales. Two types of MEMS structure have been studied: a bilayer cantilever composed of a gold film deposited on poly-silicon and a boron doped silicon bridge. X-ray diffraction results are discussed in view of numerical simulation experiments.

  7. Purely Functional Structured Programming

    OpenAIRE

    Obua, Steven

    2010-01-01

    The idea of functional programming has played a big role in shaping today's landscape of mainstream programming languages. Another concept that dominates the current programming style is Dijkstra's structured programming. Both concepts have been successfully married, for example in the programming language Scala. This paper proposes how the same can be achieved for structured programming and PURELY functional programming via the notion of LINEAR SCOPE. One advantage of this proposal is that m...

  8. Structure function monitor

    Energy Technology Data Exchange (ETDEWEB)

    McGraw, John T [Placitas, NM; Zimmer, Peter C [Albuquerque, NM; Ackermann, Mark R [Albuquerque, NM

    2012-01-24

    Methods and apparatus for a structure function monitor provide for generation of parameters characterizing a refractive medium. In an embodiment, a structure function monitor acquires images of a pupil plane and an image plane and, from these images, retrieves the phase over an aperture, unwraps the retrieved phase, and analyzes the unwrapped retrieved phase. In an embodiment, analysis yields atmospheric parameters measured at spatial scales from zero to the diameter of a telescope used to collect light from a source.

  9. Bayesian orientation estimate and structure information from sparse single-molecule x-ray diffraction images.

    Science.gov (United States)

    Walczak, Michał; Grubmüller, Helmut

    2014-08-01

    We developed a Bayesian method to extract macromolecular structure information from sparse single-molecule x-ray free-electron laser diffraction images. The method addresses two possible scenarios. First, using a "seed" structural model, the molecular orientation is determined for each of the provided diffraction images, which are then averaged in three-dimensional reciprocal space. Subsequently, the real space electron density is determined using a relaxed averaged alternating reflections algorithm. In the second approach, the probability that the "seed" model fits to the given set of diffraction images as a whole is determined and used to distinguish between proposed structures. We show that for a given x-ray intensity, unexpectedly, the achievable resolution increases with molecular mass such that structure determination should be more challenging for small molecules than for larger ones. For a sufficiently large number of recorded photons (>200) per diffraction image an M^{1/6} scaling is seen. Using synthetic diffraction data for a small glutathione molecule as a challenging test case, successful determination of electron density was demonstrated for 20000 diffraction patterns with random orientations and an average of 82 elastically scattered and recorded photons per image, also in the presence of up to 50% background noise. The second scenario is exemplified and assessed for three biomolecules of different sizes. In all cases, determining the probability of a structure given set of diffraction patterns allowed successful discrimination between different conformations of the test molecules. A structure model of the glutathione tripeptide was refined in a Monte Carlo simulation from a random starting conformation. Further, effective distinguishing between three differently arranged immunoglobulin domains of a titin molecule and also different states of a ribosome in a tRNA translocation process was demonstrated. These results show that the proposed method is

  10. Simulation of modulated protein crystal structure and diffraction data in a supercell and in superspace

    Energy Technology Data Exchange (ETDEWEB)

    Lovelace, Jeffrey J.; Simone, Peter D. [Eppley Institute for Research in Cancer and Allied Diseases, 987696 Nebraska Medical, Omaha, NE 68198-7696 (United States); Petříček, Václav [Academy of Sciences of the Czech Republic, Na Slovance 10, 182 21 Praha (Czech Republic); Borgstahl, Gloria E. O., E-mail: gborgstahl@unmc.edu [Eppley Institute for Research in Cancer and Allied Diseases, 987696 Nebraska Medical, Omaha, NE 68198-7696 (United States)

    2013-06-01

    A computer simulation was created for a modulated protein structure along with structure factors in a periodic supercell and in superspace for the purpose of developing and validating software modifications that will be used to solve and refine modulated protein crystals. The toolbox for computational protein crystallography is full of easy-to-use applications for the routine solution and refinement of periodic diffraction data sets and protein structures. There is a gap in the available software when it comes to aperiodic crystallographic data. Current protein crystallography software cannot handle modulated data, and small-molecule software for aperiodic crystallography cannot work with protein structures. To adapt software for modulated protein data requires training data to test and debug the changed software. Thus, a comprehensive training data set consisting of atomic positions with associated modulation functions and the modulated structure factors packaged as both a three-dimensional supercell and as a modulated structure in (3+1)D superspace has been created. The (3+1)D data were imported into Jana2006; this is the first time that this has been performed for protein data.

  11. Structure of MgSO4 in Concentrated Aqueous Solutions by X-Ray Diffraction

    Institute of Scientific and Technical Information of China (English)

    CAO Ling-di; FANG Yan; FANG Chun-hui

    2011-01-01

    Detailed time-and-space-averaged structure of MgSO4 in the concentrated aqueous solutions was investigated via X-ray diffraction with an X'pert Pro θ-θ diffractometer at 298 K, yielding structural function and radial distribution function(RDF). The developed KURVLR program was employed for the theoretical investigation in consideration of the ionic hydration and ion association. Multi-peaks Gaussian fitting method was applied to deconvolving the overlapping bands of Differential radial distribution function(DRDF). The calculation of the geometric model shows that octahedrally six-coordinated Mg(H2O)62+, with an Mg2+…Ow bond length of 0.201 nm dominates in the solutions. There exists contact ion-pair(CIP) in the more concentrated solution(1:18, H2O/salt molar ratio) with a coordination number of 0.8 and a characteristic Mg…S distance of 0.340 nm. The result indicates the hydrated SO42ion happens in the solution. The S…Ow bond distance was determined to be 0.382 nm with a coordination number of 13. The fraction of CIP increases significantly with the increasing concentration. The symmetry of the hydration structure of sulfate ion is lowered by forming complex with magnesium ion.

  12. Twisted X-rays: incoming waveforms yielding discrete diffraction patterns for helical structures

    CERN Document Server

    Friesecke, Gero; Jüstel, Dominik

    2015-01-01

    Conventional X-ray methods use incoming plane waves and result in discrete diffraction patterns when scattered at crystals. Here we find, by a systematic method, incoming waveforms which exhibit discrete diffraction patterns when scattered at helical structures. As examples we present simulated diffraction patterns of carbon nanotubes and tobacco mosaic virus. The new incoming waveforms, which we call twisted waves due to their geometric shape, are found theoretically as closed-form solutions to Maxwell's equations. The theory of the ensuing diffraction patterns is developed in detail. A twisted analogue of the Von Laue condition is seen to hold, with the peak locations encoding the symmetry and the helix parameters, and the peak intensities indicating the electronic structure in the unit cell. If suitable twisted X-ray sources can in the future be realized experimentally, it appears from our mathematical results that they will provide a powerful tool for directly determining the detailed atomic structure of ...

  13. Chromatin Structure and Function

    CERN Document Server

    Wolffe, Alan P

    1999-01-01

    The Third Edition of Chromatin: Structure and Function brings the reader up-to-date with the remarkable progress in chromatin research over the past three years. It has been extensively rewritten to cover new material on chromatin remodeling, histone modification, nuclear compartmentalization, DNA methylation, and transcriptional co-activators and co-repressors. The book is written in a clear and concise fashion, with 60 new illustrations. Chromatin: Structure and Function provides the reader with a concise and coherent account of the nature, structure, and assembly of chromatin and its active

  14. The impact of powder diffraction on the structural characterization of organic crystalline materials.

    Science.gov (United States)

    Tremayne, Maryjane

    2004-12-15

    The bulk properties of organic crystalline materials depend on their molecular and crystal structures but, as many of these materials cannot be prepared in a suitable form for conventional single-crystal diffraction studies, structural characterization and rationalization of these properties must be obtained from powder diffraction data. The recent development of direct-space structure solution methods has enabled the study of a wide range of organic materials using powder diffraction data, many of structural complexity only made tractable by these advances in methodology. These direct-space methods are based on a number of global optimization techniques including Monte Carlo, simulated annealing, genetic algorithm and differential evolution approaches. In this article, the implementation and relative efficiency and reliability of these methods are discussed, and their impact on the structural study of organic materials is illustrated by examples of polymorphic systems, pharmaceutical, pigment and polypeptide structures and compounds used in the study of intermolecular networks.

  15. Neutron diffraction study of the magnetic structure of HoCu2

    DEFF Research Database (Denmark)

    Smetana, Z.; Sima, V.; Lebech, Bente

    1986-01-01

    Neutron diffraction measurements show that in the temperature range from 7.4 to TN=10.4 K the magnetic structure of HoCu2 is a commensurably modulated a-axis collinear structure with a wave vector q1=1/3a*. Below 7.4 K an additional structure component develops and the low temperature magnetic st...

  16. RADIAL DISTRIBUTION FUNCTION OF cis-1,4-POLYBUTADIENE BY ELECTRON DIFFRACTION

    Institute of Scientific and Technical Information of China (English)

    ZHOU Enle; KAN Xianglan; ZHAO Xiaoguang

    1983-01-01

    The interatomic distance function of rareearth catalyzed cis-1,4-polybutadiene was studied by radial distribution function (RDF) derived from electron diffraction. Two intramolecular peaks and three intermolecular peaks have been found on the RDF. The appearance of such a number of intermolecular maxima on the RDF can be explained by the local parallel packing of long molecular chains of the amorphous polymers.

  17. Crystal structure of trirubidium citrate from laboratory X-ray powder diffraction data and DFT comparison.

    Science.gov (United States)

    Rammohan, Alagappa; Kaduk, James A

    2017-02-01

    The crystal structure of trirubidium citrate, 3Rb(+)·C6H5O7(3-), has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The two independent Rb(+) cations are seven- and eight-coordinate, with bond-valence sums of 0.99 and 0.92 valence units. The coordination polyhedra share edges and corners to form a three-dimensional framework. The only hydrogen bond is an intra-molecular one between the hy-droxy group and the central carboxyl-ate, with graph set S(5). The hydro-phobic methyl-ene groups lie in pockets in the framework.

  18. Crystal structure of trirubidium citrate from laboratory X-ray powder diffraction data and DFT comparison

    Science.gov (United States)

    Kaduk, James A.

    2017-01-01

    The crystal structure of trirubidium citrate, 3Rb+·C6H5O7 3−, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The two independent Rb+ cations are seven- and eight-coordinate, with bond-valence sums of 0.99 and 0.92 valence units. The coordination polyhedra share edges and corners to form a three-dimensional framework. The only hydrogen bond is an intra­molecular one between the hy­droxy group and the central carboxyl­ate, with graph set S(5). The hydro­phobic methyl­ene groups lie in pockets in the framework. PMID:28217353

  19. About Modeling the Excitation Conditions of Cherenkov and Diffraction Radiations in Periodic Metal-dielectric Structures

    Directory of Open Access Journals (Sweden)

    G.S. Vorobjov

    2015-06-01

    Full Text Available General procedure for modeling the excitation conditions of Cherenkov and diffraction radiations in periodic metal-dielectric structures is described. It is based on the representation of the electron beam space-charge wave in the form of a dielectric waveguide surface-wave. On the experimental facility of millimeter-wave the basic modes of excitation conditions of spatial harmonics of the Cherenkov and diffraction radiations are simulated. The method is tested by comparing the numerical analysis and experimental results on the layout of the device of the orotron type - generator of diffraction radiation.

  20. Crystal structure of defect-containing semiconductor nanocrystals. An X-ray diffraction study

    Energy Technology Data Exchange (ETDEWEB)

    Buljan, Maja [Karlova Univ., Prague (Czech Republic). Fakulta Matematicko-Fyzikalni; Institut Rudjer Boskovic, Zagreb (Croatia); Desnica, Uros V.; Radic, Nikola [Institut Rudjer Boskovic, Zagreb (Croatia); Drazic, Goran [Institut Jozef Stefan, Ljubljana (Slovenia); Matej, Zdenek; Vales, Vaclav; Holy, Vaclav [Karlova Univ., Prague (Czech Republic). Fakulta Matematicko-Fyzikalni

    2009-08-15

    Defects of crystal structure in semiconductor nanocrystals embedded in an amorphous matrix are studied by X-ray diffraction and a full-profile analysis of the diffraction curves based on the Debye formula. A new theoretical model is proposed, describing the diffraction from randomly distributed intrinsic and extrinsic stacking faults and twin blocks in the nanocrystals. The application of the model to full-profile analysis of experimental diffraction curves enables the determination of the concentrations of individual defect types in the nanocrystals. The method has been applied for the investigation of selforganized Ge nanocrystals in an SiO{sub 2} matrix, and the dependence of the structure quality of the nanocrystals on their deposition and annealing parameters was obtained. (orig.)

  1. Influence of X-ray Powder Diffraction Instrument Error on Crystalline Structure Analysis

    Institute of Scientific and Technical Information of China (English)

    HUANG Qing-Ming; YU Jian-Chang; WANG Yun-Min; WU Wan-Guo

    2005-01-01

    Standard mica was used to correct the X-ray powder diffraction instrument error and mathematic methods were employed to find the correction equation. By analyzing mullite sample and comparing the corrected and uncorrected analysis results we found the former is obviously more reasonable. So the conclusion is that the X-ray powder diffraction instrument error greatly affects the crystalline structure analysis, and the above method is convenient and effective for the correction of instrument error.

  2. A functional technique based on the Euclidean algorithm with applications to 2-D acoustic diffractal diffusers

    Science.gov (United States)

    Cortés-Vega, Luis

    2015-09-01

    We built, based on the Euclidean algorithm, a functional technique, which allows to discover a direct proof of Chinese Remainder Theorem. Afterwards, by using this functional approach, we present some applications to 2-D acoustic diffractal diffusers. The novelty of the method is their functional algorithmic character, which improves ideas, as well as, other results of the author and his collaborators in a previous work.

  3. Structural Investigations of Nanowires Using X-Ray Diffraction

    DEFF Research Database (Denmark)

    Stankevic, Tomas

    Advancements in growth of the nanowire-based devices opened another dimension of possible structures and material combinations, which nd their applications in a wide variety of elds, including everyday life. Characterization of such devices brings its own challenges and here we show that X-rays oer...... over large number of nanowires. Knowing the precise positions of multiple Bragg peaks in reciprocal space we could calculate the average strain and composition. (ii) In the second technique we used a nanofocused X-ray beam of 100 nm in diameter to measure the local variation of strain and tilt...... grow the nanowires and measure X-ray diraction in real time. We studied the initial stage of pure WZ InAs nanowire growth. By measuring the interference fringes in the scattering signal, raising from the nite length of the NWs it was possible to precisely determine the nanowire length evolution at each...

  4. How Rosalind Franklin Discovered the Helical Structure of DNA: Experiments in Diffraction

    Science.gov (United States)

    Braun, Gregory; Tierney, Dennis; Schmitzer, Heidrun

    2011-01-01

    Rosalind Franklin, a chemical physicist (1920-1958), used x-ray diffraction to determine the structure of DNA. What exactly could she read out from her x-ray pattern, shown in Fig. 1? In lecture notes dated November 1951, R. Franklin wrote the following: "The results suggest a helical structure (which must be very closely packed) containing 2, 3…

  5. Precession electron diffraction and its utility for structural fingerprinting in the transmission electron microscope

    Science.gov (United States)

    Moeck, Peter; Rouvimov, Sergei; Nicolopoulos, Stavros

    2009-09-01

    Precession electron diffraction (PED) in a transmission electron microscope (TEM) is discussed in order to illustrate its utility for structural fingerprinting of nanocrystals. While individual nanocrystals may be fingerprinted structurally from PED spot patterns, ensembles of nanocrystals may be fingerprinted from powder PED ring patterns.

  6. Structural Order-Disorder Transformations Monitored by X-Ray Diffraction and Photoluminescence

    Science.gov (United States)

    Lima, R. C.; Paris, E. C.; Leite, E. R.; Espinosa, J. W. M.; Souza, A. G.; Longo, E.

    2007-01-01

    A study was conducted to examine the structural order-disorder transformation promoted by controlled heat treatment using X-ray diffraction technique (XRD) and photoluminescence (PL) techniques as tools to monitor the degree of structural order. The experiment was observed to be versatile and easily achieved with low cost which allowed producing…

  7. Structure Factors of Berly for the Use in Dynamical Diffraction Studies with X-rays

    OpenAIRE

    Yoshimura, Junichi; Okamura, Mitsuru; Taki, Sadao

    1985-01-01

    For the use in dynamical diffraction works with X-rays, structure factors corresponding to the real and imaginary parts, respectively, of atomic scattering factors were calculated for beryl (Be_3Al_2Si_6O_) from previously reported structural data.

  8. Structural Order-Disorder Transformations Monitored by X-Ray Diffraction and Photoluminescence

    Science.gov (United States)

    Lima, R. C.; Paris, E. C.; Leite, E. R.; Espinosa, J. W. M.; Souza, A. G.; Longo, E.

    2007-01-01

    A study was conducted to examine the structural order-disorder transformation promoted by controlled heat treatment using X-ray diffraction technique (XRD) and photoluminescence (PL) techniques as tools to monitor the degree of structural order. The experiment was observed to be versatile and easily achieved with low cost which allowed producing…

  9. Low-Mass Diffraction at the LHC

    CERN Document Server

    Jenkovszky, Laszlo; Lämsä, Jerry; Orava, Risto

    2011-01-01

    The expected resonance structure for the low-mass single diffractive states from a Regge-dual model elaborated paper by the present authors in a previous is predicted. Estimates for the observable low-mass single diffraction dissociation (SDD) cross sections and efficiencies for single diffractive events simulated by PYTHIA 6.2 as a function of the diffractive mass are given.

  10. The temperature dependent structure of liquid 1-propanol as studied by neutron diffraction and EPSR simulations

    Science.gov (United States)

    Sillrén, Per; Swenson, Jan; Mattsson, Johan; Bowron, Daniel; Matic, Aleksandar

    2013-06-01

    The structure of liquid 1-propanol is investigated as a function of temperature using neutron diffraction together with Empirical Potential Structure Refinement modelling. The combined diffraction and computer modelling analysis demonstrates that propanol molecules form hydrogen bonded clusters with a relatively wide size distribution, which broadens at lower temperatures. We find that the cluster size distribution is well described by a recently proposed statistical model for branched H-bonded networks [P. Sillrén, J. Bielecki, J. Mattsson, L. Börjesson, and A. Matic, J. Chem. Phys. 136, 094514 (2012)], 10.1063/1.3690137. The average cluster size increases from ˜3 to 7 molecules, whilst the standard deviation of the size distribution increases from 3.3 to 8.5 as the temperature is decreased from 293 to 155 K. The clusters are slightly branched, with a higher degree of branching towards lower temperatures. An analysis of the cluster gyration tensor (Rmn) reveals an average elongated ellipsoidal shape with axes having proportions 1:1.4:1.9. We find that the average radius of gyration has a cluster size dependence consistent with that of fractal clusters, Rg ∝ n1/D, with a fractal dimension D ≈ 2.20, which is close to D = 2.00 expected for an ideal random walk or D = 2.11 expected for reaction limited aggregation. The characteristic angles between the H-bonded OH-groups that constitute the clusters show only a weak temperature dependence with O-H⋯O angles becoming more narrowly distributed around 180° at lower temperatures.

  11. Crystal structure of aspartame anhydrate from powder diffraction data. Structural aspects of the dehydration process of aspartame

    NARCIS (Netherlands)

    Guguta, C.; Meekes, H.L.M.; Gelder, R. de

    2006-01-01

    Aspartame has three pseudo-polymorphic forms, two hydrates and a hemi-hydrate, for which crystal structures were determined from single-crystal diffraction data. This paper presents the crystal structure of the anhydrate, which was obtained by dehydrating the hemi-hydrate. The crystal structure of a

  12. Determining the Structure of Biomaterials Interfaces using Synchrotron-based X-ray Diffraction

    Energy Technology Data Exchange (ETDEWEB)

    McBride, M

    2002-01-24

    The purpose of this project is to explore the feasibility of using surface X-ray diffraction (SXRD) to determine the structure of biomineral surfaces in electrolyte solutions and of the adsorbed layer of acidic amino acids that are believed to play a central role in the control of biomineral formation and function. The work is a critical component in the development of an integrated picture of the physical and chemical basis for deposition and dissolution at solid-liquid interfaces in biological systems, and brings a new and very powerful surface-sensitive capability to LLNL. We have chosen as our model systems calcium carbonate and calcium phosphate in aspartic and glutamic acid-bearing solutions. The calcium compounds are ubiquitous among biomineral structures, both those that are beneficial such as bones and teeth, and those that are pathological such as kidney stones, while the two acidic amino acids--both as simple and poly-amino acids--are the dominant constituents of protein mixtures implicated in the control of biomineralization. The goals of the work are: (1) to determine the surface structure of pure calcium phosphate and calcium carbonate surfaces in aqueous solution using SXRD; (2) to determine how those surfaces are modified by the presence of aspartic and glutamic acid, both as the simple amino acids and as poly-aspartate and poly-glutamate and (3) to model the interactions of acidic amino acids with calcite.

  13. Three-dimensional electron diffraction as a complementary technique to powder X-ray diffraction for phase identification and structure solution of powders

    Directory of Open Access Journals (Sweden)

    Yifeng Yun

    2015-03-01

    Full Text Available Phase identification and structure determination are important and widely used techniques in chemistry, physics and materials science. Recently, two methods for automated three-dimensional electron diffraction (ED data collection, namely automated diffraction tomography (ADT and rotation electron diffraction (RED, have been developed. Compared with X-ray diffraction (XRD and two-dimensional zonal ED, three-dimensional ED methods have many advantages in identifying phases and determining unknown structures. Almost complete three-dimensional ED data can be collected using the ADT and RED methods. Since each ED pattern is usually measured off the zone axes by three-dimensional ED methods, dynamic effects are much reduced compared with zonal ED patterns. Data collection is easy and fast, and can start at any arbitrary orientation of the crystal, which facilitates automation. Three-dimensional ED is a powerful technique for structure identification and structure solution from individual nano- or micron-sized particles, while powder X-ray diffraction (PXRD provides information from all phases present in a sample. ED suffers from dynamic scattering, while PXRD data are kinematic. Three-dimensional ED methods and PXRD are complementary and their combinations are promising for studying multiphase samples and complicated crystal structures. Here, two three-dimensional ED methods, ADT and RED, are described. Examples are given of combinations of three-dimensional ED methods and PXRD for phase identification and structure determination over a large number of different materials, from Ni–Se–O–Cl crystals, zeolites, germanates, metal–organic frameworks and organic compounds to intermetallics with modulated structures. It is shown that three-dimensional ED is now as feasible as X-ray diffraction for phase identification and structure solution, but still needs further development in order to be as accurate as X-ray diffraction. It is expected that three

  14. Three-dimensional electron diffraction as a complementary technique to powder X-ray diffraction for phase identification and structure solution of powders

    Science.gov (United States)

    Yun, Yifeng; Zou, Xiaodong; Hovmöller, Sven; Wan, Wei

    2015-01-01

    Phase identification and structure determination are important and widely used techniques in chemistry, physics and materials science. Recently, two methods for automated three-dimensional electron diffraction (ED) data collection, namely automated diffraction tomography (ADT) and rotation electron diffraction (RED), have been developed. Compared with X-ray diffraction (XRD) and two-dimensional zonal ED, three-dimensional ED methods have many advantages in identifying phases and determining unknown structures. Almost complete three-dimensional ED data can be collected using the ADT and RED methods. Since each ED pattern is usually measured off the zone axes by three-dimensional ED methods, dynamic effects are much reduced compared with zonal ED patterns. Data collection is easy and fast, and can start at any arbitrary orientation of the crystal, which facilitates automation. Three-dimensional ED is a powerful technique for structure identification and structure solution from individual nano- or micron-sized particles, while powder X-ray diffraction (PXRD) provides information from all phases present in a sample. ED suffers from dynamic scattering, while PXRD data are kinematic. Three-dimensional ED methods and PXRD are complementary and their combinations are promising for studying multiphase samples and complicated crystal structures. Here, two three-dimensional ED methods, ADT and RED, are described. Examples are given of combinations of three-dimensional ED methods and PXRD for phase identification and structure determination over a large number of different materials, from Ni–Se–O–Cl crystals, zeolites, germanates, metal–organic frameworks and organic compounds to intermetallics with modulated structures. It is shown that three-dimensional ED is now as feasible as X-ray diffraction for phase identification and structure solution, but still needs further development in order to be as accurate as X-ray diffraction. It is expected that three-dimensional ED

  15. Multiwavelength anomalous diffraction analyses of protein structures based on xenon and selenium resonances

    Science.gov (United States)

    Slama, Betty Nicole

    The 'phase problem' is central to X-ray crystallography, and multiwavelength anomalous diffraction (MAD) provides an elegant and broadly accessible solution. In the first part, the use of MAD at the xenon L3 edge is explored, as an alternative to the well established selenium K-edge phasing. In the second part, the structure of the bacterial protein Vibrio cholerae LuxQ, part of a two component signaling system involved in quorum sensing, is solved and analyzed. Keywords: anomalous scattering, x-ray diffraction, phasing, protein structure.

  16. Observation of the longitudinal event structure in proton diffractive dissociation at the ISR

    Energy Technology Data Exchange (ETDEWEB)

    Smith, A.M.; Meritet, L.; Reyrolle, M.; Vazeille, F.; Bonino, R.; Castellina, A.; Erhan, S.; Ingelman, G.; Medinnis, M.; Schlein, P.E.

    1986-02-06

    We study the internal structure of a forward-going p..pi../sup +/..pi../sup -/..pi../sup +/..pi../sup -/ system, with invariant mass in the range 2.5-4 GeV, produced through diffractive dissociation of a beam proton at the ISR. The shape of the system, as seen in its center-of-mass, deviates strongly from isotropic phase space and possesses, rather, a longitudinal structure with a major axis along the incoming proton direction. The final state proton momentum is aligned in the direction of the incoming proton, an effect which becomes more pronounced with increasing diffractive mass. (orig.).

  17. Empirically testing vaterite structural models using neutron diffraction and thermal analysis

    Science.gov (United States)

    Chakoumakos, Bryan C.; Pracheil, Brenda M.; Koenigs, Ryan P.; Bruch, Ronald M.; Feygenson, Mikhail

    2016-11-01

    Otoliths, calcium carbonate (CaCO3) ear bones, are among the most commonly used age and growth structures of fishes. Most fish otoliths are comprised of the most dense CaCO3 polymorph, aragonite. Sturgeon otoliths, in contrast, have been characterized as the rare and structurally enigmatic polymorph, vaterite—a metastable polymorph of CaCO3. Vaterite is an important material ranging from biomedical to personal care applications although its crystal structure is highly debated. We characterized the structure of Lake Sturgeon otoliths using thermal analysis and neutron powder diffraction, which is used non-destructively. We confirmed that while Lake Sturgeon otoliths are primarily composed of vaterite, they also contain the denser CaCO3 polymorph, calcite. For the vaterite fraction, neutron diffraction data provide enhanced discrimination of the carbonate group compared to x-ray diffraction data, owing to the different relative neutron scattering lengths, and thus offer the opportunity to uniquely test the more than one dozen crystal structural models that have been proposed for vaterite. Of those, space group P6522 model, a = 7.1443(4)Å, c = 25.350(4)Å, V = 1121.5(2)Å3 provides the best fit to the neutron powder diffraction data, and allows for a structure refinement using rigid carbonate groups.

  18. Empirically testing vaterite structural models using neutron diffraction and thermal analysis.

    Science.gov (United States)

    Chakoumakos, Bryan C; Pracheil, Brenda M; Koenigs, Ryan P; Bruch, Ronald M; Feygenson, Mikhail

    2016-11-18

    Otoliths, calcium carbonate (CaCO3) ear bones, are among the most commonly used age and growth structures of fishes. Most fish otoliths are comprised of the most dense CaCO3 polymorph, aragonite. Sturgeon otoliths, in contrast, have been characterized as the rare and structurally enigmatic polymorph, vaterite-a metastable polymorph of CaCO3. Vaterite is an important material ranging from biomedical to personal care applications although its crystal structure is highly debated. We characterized the structure of Lake Sturgeon otoliths using thermal analysis and neutron powder diffraction, which is used non-destructively. We confirmed that while Lake Sturgeon otoliths are primarily composed of vaterite, they also contain the denser CaCO3 polymorph, calcite. For the vaterite fraction, neutron diffraction data provide enhanced discrimination of the carbonate group compared to x-ray diffraction data, owing to the different relative neutron scattering lengths, and thus offer the opportunity to uniquely test the more than one dozen crystal structural models that have been proposed for vaterite. Of those, space group P6522 model, a = 7.1443(4)Å, c = 25.350(4)Å, V = 1121.5(2)Å(3) provides the best fit to the neutron powder diffraction data, and allows for a structure refinement using rigid carbonate groups.

  19. Special function related to the concave-convex boundary problem of the diffraction theory

    CERN Document Server

    Kazakov, A Y

    2003-01-01

    The concave-convex boundary problem of the diffraction theory is studied. It corresponds to the scattering of a whispering gallery mode on the point of inflection of the boundary. A new special function related to this boundary problem is introduced and its particular properties are discussed. This special function is defined as a contour integral on the complex plane and its behaviour in different domains of parameters is considered.

  20. Fluid bilayer structure determination: Joint refinement in composition space using X-ray and neutron diffraction data

    Energy Technology Data Exchange (ETDEWEB)

    White, S.H. [Univ. of California, Irvine, CA (United States); Wiener, M.C. [Univ. of California, San Francisco, CA (United States)

    1994-12-31

    Experimentally-determined structural models of fluid lipid bilayers are essential for verifying molecular dynamics simulations of bilayers and for understanding the structural consequences of peptide interactions. The extreme thermal motion of bilayers precludes the possibility of atomic-level structural models. Defining {open_quote}the structure{close_quote} of a bilayer as the time-averaged transbilayer distribution of the water and the principal lipid structural groups such as the carbonyls and double-bonds (quasimolecular fragments), one can represent the bilayer structure as a sum of Gaussian functions referred to collectively as the quasimolecular structure. One method of determining the structure is by neutron diffraction combined with exhaustive specific deuteration. This method is impractical because of the expense of the chemical syntheses and the limited amount of neutron beam time currently available. We have therefore developed the composition space refinement method for combining X-ray and minimal neutron diffraction data to arrive at remarkably detailed and accurate structures of fluid bilayers. The composition space representation of the bilayer describes the probability of occupancy per unit length across the width of the bilayer of each quasimolecular component and permits the joint refinement of X-ray and neutron lamellar diffraction data by means of a single quasimolecular structure that is fitted simultaneously to both data sets. Scaling of each component by the appropriate neutron or X-ray scattering length maps the composition-space profile to the appropriate scattering length space for comparison to experimental data. The difficulty with the method is that fluid bilayer structures are generally only marginally determined by the experimental data. This means that the space of possible solutions must be extensively explored in conjunction with a thorough analysis of errors.

  1. High-energy X-ray powder diffraction and atomic-pair distribution-function studies of charged/discharged structures in carbon-hybridized Li2MnSiO4 nanoparticles as a cathode material for lithiumion batteries

    Energy Technology Data Exchange (ETDEWEB)

    Moriya, Maki; Miyahara, Masahiko; Hokazono, Mana; Sasaki, Hirokazu; Nemoto, Atsushi; Katayama, Shingo; Akimoto, Yuji; Hirano, Shin-ichi; Ren, Yang

    2014-10-01

    The stable cycling performance with a high discharge capacity of similar to 190 mAh g(-1) in a carbon-hybridized Li2MnSiO4 nanostructured powder has prompted an experimental investigation of the charged/discharged structures using synchrotron-based and laboratory-based X-rays and atomic-pair distributionfunction (PDF) analyses. A novel method of in-situ spray pyrolysis of a precursor solution with glucose as a carbon source enabled the successful synthesis of the carbon-hybridized Li2(M)nSiO(4) nanoparticles. The XRD patters of the discharged (lithiated) samples exhibit a long-range ordered structure characteristic of the (beta) Li2MnSiO4 crystalline phase (space group Pmn2(1)) which dissipates in the charged (delithiated) samples. However, upon discharging the long-range ordered structure recovers in each cycle. The disordered structure, according to the PDF analysis, is mainly due to local distortions of the MnO4 tetrahedra which show a mean Mn-O nearest neighbor distance shorter than that of the long-range ordered phase. These results corroborate the notion of the smaller Mn3+/Mn4+ ionic radii in the Li extracted phase versus the larger Mn2+ ionic radius in Li inserted phase. Thus Li extraction/insertion drives the fluctuation between the disordered and the long-range ordered structures. (C) 2014 Elsevier B.V. All rights reserved.

  2. Neutron Powder Diffraction Study on Structure of LaNi3.8AlMn0.2 Compound

    Institute of Scientific and Technical Information of China (English)

    HAN; Wen-ze; GUO; Hao; SUN; Kai; CHEN; De-min; LIU; Shi; WU; Er-dong; LIU; Yun-tao; CHEN; Dong-feng

    2015-01-01

    The structures of original LaNi3.8AlMn0.2alloy and subsequent compounds by means of annealing at different temperatures(850,900,950,1 000℃)were examined by using neutron diffraction and X-ray diffraction,as shown in Figure 1.Based on the Rietveld method,the diffraction

  3. Powder diffraction pattern fitting and structure refinement by means of the CPSR v.3.1 software package

    Science.gov (United States)

    Andreev, Yu. G.; Lundström, T.; Sorokin, N. I.

    1995-02-01

    An updated version of the CPSR software package for powder pattern fitting and structure refinement offers major advantages over previous versions. An optional use of the new figure-of-merit function, that takes into account a systematic behaviour of residuals, allows users to reduce the effect of local correlations at the full-profile fitting stage, thus providing more reliable estimates for integrated intensities and their deviances. The structure refinement stage in such a case yields accurate values for estimated standard deviations of structural parameters since, in addition, model errors affecting calculated integrated intensities are taken into consideration. Furthermore, the new CPSR version is customized for a variety of constant-wavelength neutron and X-ray diffraction techniques and is equipped with an enhanced menu structure. Graphical on-screen-controlled support allows users to follow the progress of a fitting procedure over any region of a powder pattern. The program performance is illustrated using the neutron diffraction data file for PbSO 4 distributed during the Rietveld refinement round robin, organized by the IUCr Commission on Powder Diffraction.

  4. Normal emission photoelectron diffraction: a new technique for determining surface structure

    Energy Technology Data Exchange (ETDEWEB)

    Kevan, S.D.

    1980-05-01

    One technique, photoelectron diffraction (PhD) is characterized. It has some promise in surmounting some of the problems of LEED. In PhD, the differential (angle-resolved) photoemission cross-section of a core level localized on an adsorbate atom is measured as a function of some final state parameter. The photoemission final state consists of two components, one of which propagates directly to the detector and another which scatters off the surface and then propagates to the detector. These are added coherently, and interference between the two manifests itself as cross-section oscillations which are sensitive to the local structure around the absorbing atom. We have shown that PhD deals effectively with two- and probably also three-dimensionally disordered systems. Its non-damaging and localized, atom-specific nature gives PhD a good deal of promise in dealing with molecular overlayer systems. It is concluded that while PhD will never replace LEED, it may provide useful, complementary and possibly also more accurate surface structural information.

  5. Diffraction inspired unidirectional and bidirectional beam splitting in defect-containing photonic structures without interface corrugations

    Science.gov (United States)

    Colak, Evrim; Serebryannikov, Andriy E.; Usik, P. V.; Ozbay, Ekmel

    2016-05-01

    It is shown that strong diffractions and related dual-beam splitting can be obtained at transmission through the nonsymmetric structures that represent two slabs of photonic crystal (PhC) separated by a single coupled-cavity type defect layer, while there are no grating-like corrugations at the interfaces. The basic operation regimes include unidirectional and bidirectional splitting that occur due to the dominant contribution of the first positive and first negative diffraction orders to the transmission, which is typically connected with different manifestations of the asymmetric transmission phenomenon. Being the main component of the resulting transmission mechanism, diffractions appear owing to the effect exerted by the defect layer that works like an embedded diffractive element. Two mechanisms can co-exist in one structure, which differ, among others, in that whether dispersion allows coupling of zero order to a wave propagating in the regular, i.e., defect-free PhC segments or not. The possibility of strong diffractions and efficient splitting related to it strongly depend on the dispersion properties of the Floquet-Bloch modes of the PhC. Existence of one of the studied transmission scenarios is not affected by location of the defect layer.

  6. Diffraction inspired unidirectional and bidirectional beam splitting in defect-containing photonic structures without interface corrugations

    Energy Technology Data Exchange (ETDEWEB)

    Colak, Evrim [Electrical Engineering Department, Ankara University, Golbasi, 06830 Ankara (Turkey); Serebryannikov, Andriy E., E-mail: andser@amu.edu.pl [Faculty of Physics, Adam Mickiewicz University, 61-614 Poznań (Poland); Usik, P. V. [Institute of Radio Astronomy, National Academy of Sciences of Ukraine, 61002 Kharkiv (Ukraine); Ozbay, Ekmel [Nanotechnology Research Center—NANOTAM, Bilkent University, 06800 Ankara (Turkey)

    2016-05-21

    It is shown that strong diffractions and related dual-beam splitting can be obtained at transmission through the nonsymmetric structures that represent two slabs of photonic crystal (PhC) separated by a single coupled-cavity type defect layer, while there are no grating-like corrugations at the interfaces. The basic operation regimes include unidirectional and bidirectional splitting that occur due to the dominant contribution of the first positive and first negative diffraction orders to the transmission, which is typically connected with different manifestations of the asymmetric transmission phenomenon. Being the main component of the resulting transmission mechanism, diffractions appear owing to the effect exerted by the defect layer that works like an embedded diffractive element. Two mechanisms can co-exist in one structure, which differ, among others, in that whether dispersion allows coupling of zero order to a wave propagating in the regular, i.e., defect-free PhC segments or not. The possibility of strong diffractions and efficient splitting related to it strongly depend on the dispersion properties of the Floquet-Bloch modes of the PhC. Existence of one of the studied transmission scenarios is not affected by location of the defect layer.

  7. Structural studies of glasses by transmission electron microscopy and electron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Kashchieva, E.P. [University of Chemical Technology and Metallurgy, Sofia (Bulgaria)

    1997-07-01

    The purpose of this work is to present information about the applications of transmission electron microscopy (TEM) and electron diffraction (ED) for structural investigations of glasses. TEM investigations have been carried out on some binary and on a large number of ternary borate-telluride systems where glass-forming oxides, oxides of transitional elements and modified oxides of elements from I, II and III groups in the periodic table, are used as third component. The large experimental data given by TEM method allows the fine classification of the micro-heterogeneities. A special case of micro-heterogeneous structure with technological origin occurs near the boundary between the 2 immiscible liquids obtained at macro-phase separation. TEM was also used for the direct observation of the glass structure and we have studied the nano-scale structure of borate glasses obtained at slow and fast cooling of the melts. The ED possesses advantages for analysis of amorphous thin films or micro-pastilles and it is a very useful technique for study in materials containing simultaneously light and heavy elements. A comparison between the possibilities of the 3 diffraction techniques (X-ray diffraction, neutron diffraction and ED) is presented.

  8. Structure analysis of large argon clusters from gas-phase electron diffraction data: some recent results

    NARCIS (Netherlands)

    Waal, van de B.W.

    1999-01-01

    An up-to-date overview of recent developments in the structure elucidation of large ArN-clusters (103diffraction data, is given. Although a satisfactory model for N3000 had been found in 1996, the size range beyond N10,000 presents new and unexpected problems. T

  9. Structural investigation of GaInP nanowires using X-ray diffraction

    DEFF Research Database (Denmark)

    Kriegner, D.; Persson, Johan Mikael; Etzelstorfer, T.

    2013-01-01

    In this work the structure of ternary GaxIn1−xP nanowires is investigated with respect to the chemical composition and homogeneity. The nanowires were grown by metal–organic vapor-phase epitaxy. For the investigation of ensemble fluctuations on several lateral length scales, X-ray diffraction...

  10. DNA: Structure and function

    DEFF Research Database (Denmark)

    Sinden, Richard R.; E. Pearson, Christopher; N. Potaman, Vladimir

    1998-01-01

    for a long period of time before its information is accessed by the cell. Although DNA plays a critical role as an informational storage molecule, it is by no means as unexciting as a computer tape or disk drive. The structure of the DNA described by Watson and Crick in 1953 is a right handed helix of two......This chapter discusses the structure and function of DNA. DNA occupies a critical role in cells, because it is the source of all intrinsic genetic information. Chemically, DNA is a very stable molecule, a characteristic important for a macromolecule that may have to persist in an intact form...... individual antiparallel DNA strands. Hydrogen bonds provide specificity that allows pairing between the complementary bases (A.T and G.C) in opposite strands. Base stacking occurs near the center of the DNA helix and provides a great deal of stability to the helix (in addition to hydrogen bonding). The sugar...

  11. Femtosecond diffraction dynamics of laser-induced periodic surface structures on fused silica

    Energy Technology Data Exchange (ETDEWEB)

    Hoehm, S.; Rosenfeld, A. [Max-Born-Institut fuer Nichtlineare Optik und Kurzzeitspektroskopie (MBI), Max-Born-Strasse 2A, D-12489 Berlin (Germany); Krueger, J.; Bonse, J. [BAM Bundesanstalt fuer Materialforschung und - pruefung, Unter den Eichen 87, D-12205 Berlin (Germany)

    2013-02-04

    The formation of laser-induced periodic surface structures (LIPSS) on fused silica upon irradiation with linearly polarized fs-laser pulses (50 fs pulse duration, 800 nm center wavelength) is studied experimentally using a transillumination femtosecond time-resolved (0.1 ps-1 ns) pump-probe diffraction approach. This allows to reveal the generation dynamics of near-wavelength-sized LIPSS showing a transient diffraction at specific spatial frequencies even before a corresponding permanent surface relief was observed. The results confirm that the ultrafast energy deposition to the materials surface plays a key role and triggers subsequent physical mechanisms such as carrier scattering into self-trapped excitons.

  12. Diffractive imaging of transient electronic core-shell structures in a nanoplasma

    CERN Document Server

    Rupp, Daniela; Adolph, Marcus; Gorkhover, Tais; Krikunova, Maria; Müller, Jan-Phillipe; Müller, Maria; Oelze, Tim; Ovcharenko, Yevheniy; Sauppe, Mario; Schorb, Sebastian; Wolter, David; Harmand, Marion; Treusch, Rolf; Bostedt, Christoph; Möller, Thomas

    2016-01-01

    We have recorded the coherent diffraction images of individual xenon clusters using intense extreme ultraviolet free-electron laser pulses tuned to atomic and ionic resonances in order to elucidate the influence of light induced electronic changes on the diffraction pattern. The data show the emergence of a transient core-shell structure within the otherwise homogeneous sample. Simulations indicate that ionization and nanoplasma formation result in a cluster shell with strongly altered refraction. The presented resonant scattering approach enables the imaging of ultrafast electron dynamics with unprecedented spatial resolution on their natural time scale.

  13. Perspective: Structural dynamics in condensed matter mapped by femtosecond x-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Elsaesser, T.; Woerner, M. [Max-Born-Institut für Nichtlineare Optik und Kurzzeitspektroskopie, 12489 Berlin (Germany)

    2014-01-14

    Ultrashort soft and hard x-ray pulses are sensitive probes of structural dynamics on the picometer length and femtosecond time scales of electronic and atomic motions. Recent progress in generating such pulses has initiated new directions of condensed matter research, exploiting a variety of x-ray absorption, scattering, and diffraction methods to probe photoinduced structural dynamics. Atomic motion, changes of local structure and long-range order, as well as correlated electron motion and charge transfer have been resolved in space and time, providing a most direct access to the physical mechanisms and interactions driving reversible and irreversible changes of structure. This perspective combines an overview of recent advances in femtosecond x-ray diffraction with a discussion on ongoing and future developments.

  14. Structures of four polymorphs of the pesticide dithianon solved from X-ray powder diffraction data.

    Science.gov (United States)

    Halasz, Ivan; Dinnebier, Robert; Chiodo, Tiziana; Saxell, Heidi

    2012-12-01

    The crystal structures of four polymorphs of the pesticide dithianon (5,10-dihydro-5,10-dioxonaphtho[2,3-b]-1,4-dithiine-2,3-dicarbonitrile) have been solved from powder diffraction data and refined using the Rietveld method. Three polymorphs crystallize in non-centrosymmetric space groups. Two polymorphs have Z' > 1. The structures are assembled via interactions between carbonyl groups of quinoid fragments into layers which further interact only by weak interactions.

  15. Ab Initio structure determination of vaterite by automated electron diffraction.

    Science.gov (United States)

    Mugnaioli, Enrico; Andrusenko, Iryna; Schüler, Timo; Loges, Niklas; Dinnebier, Robert E; Panthöfer, Martin; Tremel, Wolfgang; Kolb, Ute

    2012-07-09

    "This is a mineral about which there has been much discussion" is a typical statement about vaterite in older standard textbooks of inorganic chemistry. This polymorph of CaCO(3) was first mentioned by H. Vater in 1897, plays key roles in weathering and biomineralization processes, but occurs only in the form of nanosized crystals, unsuitable for structure determination. Its structure could now be solved by automated electron diffraction tomography from 50 nm sized nanocrystals.

  16. Super-oscillating Electron Wave Functions with Sub-diffraction Spots

    CERN Document Server

    Remez, Roei; Lu, Peng-Han; Tavabi, Amir H; Dunin-Borkowski, Rafal E; Arie, Ady

    2016-01-01

    Almost one and a half centuries ago, Ernst Abbe [1] and shortly after Lord Rayleigh [2] derived the minimum, diffraction-limited spot radius of an optical lens to be 1.22{\\lambda}/(2sin{\\alpha}), where {\\lambda} is the wavelength and {\\alpha} is the semi-angle of the beam's convergence cone. Here, we show how to overcome this limit and realize the first super-oscillating massive-particle wave function, which has an arbitrarily small central spot that is much smaller than the Abbe-Rayleigh limit and theoretically even smaller than the de Broglie wavelength. We experimentally demonstrate an electron central spot of radius 106 pm, which is more than two times smaller than the diffraction limit of the experimental setup used. Such an electronic wave function can serve as a probe in scanning transmission electron microscopy, providing improved imaging of objects at the sub-{\\AA}ngstrom scale.

  17. Diffraction of helium atom beams from a micro-structured reflection grating

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Bum Suk; Meijer, Gerard; Schoellkopf, Wieland [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany); Schulz, Stephan [Universitaet Ulm (Germany). Institut fuer Quanteninformationsverarbeitung

    2008-07-01

    We have observed high-resolution diffraction patterns of a thermal-energy helium-atom beam reflected from a micro-structured surface grating at grazing incidence. The grating has a periodicity of 20 {mu}m and consists of 10-{mu}m-wide Cr stripes patterned on a quartz substrate. Fully-resolved diffraction peaks up to the 7-th order are observed at grazing incidence angles up to 20 mrad. With changes in de Broglie wavelength or incidence angle the relative diffraction intensities show significant variations which are attributed to the atom-surface Casimir-van der Waals potential. In addition, the overall probability of coherent reflection is found to increase with increasing de Broglie wavelength and decreasing incidence angle. We discuss whether this behavior indicates quantum reflection at the long-range attractive branch of the atom-surface potential.

  18. Revisit of alpha-chitin crystal structure using high resolution X-ray diffraction data.

    Science.gov (United States)

    Sikorski, Pawel; Hori, Ritsuko; Wada, Masahisa

    2009-05-11

    High resolution synchrotron X-ray fiber diffraction data recorded from crab tendon chitin have been used to describe the crystal structure of alpha-chitin. Crystal structures at 100 and 300 K have been solved using restrained crystallographic refinement against diffraction intensities measured from the fiber diffraction patterns. The unit cell contains two polymer chains in a 2(1) helix conformation and in the antiparallel orientation. The best agreement between predicated and observed X-ray diffraction intensities is obtained for a model that includes two distinctive conformations of C6-O6 hydroxymethl group. Those conformations are different from what is proposed in the generally accepted alpha-chitin crystal structure (J. Mol. Biol. 1978, 120, 167-181). Based on refined positions of the O6 atoms, a network of hydrogen bonds involving O6 is proposed. This network of hydrogen bonds can explain the main features of the polarized FTIR spectra of alpha-chitin and sheds some light on the origin of splitting of the amide I band observed on alpha-chitin IR spectra.

  19. Determining molecular structures and conformations directly from electron diffraction using a genetic algorithm.

    Science.gov (United States)

    Habershon, Scott; Zewail, Ahmed H

    2006-02-13

    A global optimization strategy, based upon application of a genetic algorithm (GA), is demonstrated as an approach for determining the structures of molecules possessing significant conformational flexibility directly from gas-phase electron diffraction data. In contrast to the common approach to molecular structure determination, based on trial-and-error assessment of structures available from quantum chemical calculations, the GA approach described here does not require expensive quantum mechanical calculations or manual searching of the potential energy surface of the sample molecule, relying instead upon simple comparison between the experimental and calculated diffraction pattern derived from a proposed trial molecular structure. Structures as complex as all-trans retinal and p-coumaric acid, both important chromophores in photosensing processes, may be determined by this approach. In the examples presented here, we find that the GA approach can determine the correct conformation of a flexible molecule described by 11 independent torsion angles. We also demonstrate applications to samples comprising a mixture of two distinct molecular conformations. With these results we conclude that applications of this approach are very promising in elucidating the structures of large molecules directly from electron diffraction data.

  20. Applications of the diffraction technique in solid state chemistry from "ab-initio" structure solution to final structure refinement: powder and single crystal

    OpenAIRE

    Napolitano, Emilio

    2011-01-01

    Establishing the crystal structure in solid state chemistry is often a pre-requisite for understanding and predicting the function and technological properties of the matter. The single crystal and powder diffraction approaches play a fundamental role to achieve this goal. These two methods are non-destructive analytical techniques which provide detailed information about the internal lattice of crystalline substances, unit cell dimensions, bond-lengths, bond-angles, and details of site-or...

  1. Strength and structural phase transitions of gadolinium at high pressure from radial X-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Xiong, Lun, E-mail: xionglun@ihep.ac.cn; Liu, Jing; Bai, Ligang; Li, Xiaodong; Lin, Chuanlong [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Lin, Jung-Fu [Department of Geological Sciences, Jackson School of Geosciences, The University of Texas at Austin, Texas 78712 (United States)

    2014-12-28

    Lattice strength and structural phase transitions of gadolinium (Gd) were determined under nonhydrostatic compression up to 55 GPa using an angle-dispersive radial x-ray diffraction technique in a diamond-anvil cell at room temperature. Three new phases of fcc structure, dfcc structure, and new monoclinic structure were observed at 25 GPa, 34 GPa, and 53 GPa, respectively. The radial x-ray diffraction data yield a bulk modulus K{sub 0} = 36(1) GPa with its pressure derivate K{sub 0}′ = 3.8(1) at the azimuthal angle between the diamond cell loading axis and the diffraction plane normal and diffraction plane ψ = 54.7°. With K{sub 0}′ fixed at 4, the derived K{sub 0} is 34(1) GPa. In addition, analysis of diffraction data with lattice strain theory indicates that the ratio of differential stress to shear modulus (t/G) ranges from 0.011 to 0.014 at pressures of 12–55 GPa. Together with estimated high-pressure shear moduli, our results show that Gd can support a maximum differential stress of 0.41 GPa, while it starts to yield to plastic deformation at 16 GPa under uniaxial compression. The yield strength of Gd remains approximately a constant with increasing pressure, and reaches 0.46 GPa at 55 GPa.

  2. New structural studies of liquid crystal by reflectivity and resonant X-ray diffraction; Nouvelles etudes structurales de cristaux liquides par reflectivite et diffraction resonante des rayons X

    Energy Technology Data Exchange (ETDEWEB)

    Fernandes, P

    2007-04-15

    This memory presents three structural studies of smectic Liquid Crystals by reflectivity and resonant diffraction of X-rays. It is divided in five chapters. In the first a short introduction to Liquid Crystals is given. In particular, the smectic phases that are the object of this study are presented. The second chapter is consecrated to the X-ray experimental techniques that were used in this work. The three last chapters present the works on which this thesis can be divided. Chapter three demonstrates on free-standing films of MHPOBC (historic liquid crystal that possesses the antiferroelectric sub-phases) the possibility to extend the technique of resonant X-ray diffraction to liquid crystals without resonant element. In the fourth chapter the structure of the B{sub 2} liquid crystal phase of bent-core molecules (or banana molecules) is elucidated by using resonant X-ray diffraction combined with polarization analysis of the diffracted beam. A model of the polarization of the resonant beam diffracted by four different structures proposed for the B{sub 2} phase is developed in this chapter. In the fifth chapter a smectic binary mixture presenting a very original critical point of phase separation is studied by X-ray reflectivity and optical microscopy. A concentration gradient in the direction perpendicular to the plane of the film seems to be induced by the free-standing film geometry. The results of a simplified model of the system are compatible with this interpretation.

  3. Darwin's approach to X-ray diffraction on lateral crystalline structures.

    Science.gov (United States)

    Punegov, Vasily I; Kolosov, Sergey I; Pavlov, Konstantin M

    2014-01-01

    Darwin's dynamical theory of X-ray diffraction is extended to the case of lateral (i.e., having a finite length in the lateral direction) crystalline structures. This approach allows one to calculate rocking curves as well as reciprocal-space maps for lateral crystalline structures having a rectangular cross section. Numerical modelling is performed for these structures with different lateral sizes. It is shown that the kinematical approximation is valid for thick crystalline structures having a small length in the lateral direction.

  4. Solution synchrotron x-ray diffraction reveals structural details of lipid domains in ternary mixtures

    Science.gov (United States)

    Yuan, Jing; Kiss, Alexander; Pramudya, Yohanes H.; Nguyen, Lam T.; Hirst, Linda S.

    2009-03-01

    The influence of cholesterol on lipid bilayer structure is significant and the effect of cholesterol on lipid sorting and phase separation in lipid-raft-forming model membrane systems has been well investigated by microscopy methods on giant vesicles. An important consideration however is the influence of fluorescence illumination on the phase state of these lipids and this effect must be carefully minimized. In this paper, we show that synchrotron x-ray scattering on solution lipid mixtures is an effective alternative technique for the identification and characterization of the lo (liquid ordered) and ld (liquid disordered) phases. The high intensity of synchrotron x rays allows the observation of up to 5 orders of diffraction from the lo phase, whereas only two are clearly visible when the ld phase alone is present. This data can be collected in ˜1min/sample , allowing rapid generation of phase data. In this paper, we measure the lamellar spacing in both the liquid-ordered and liquid-disordered phases simultaneously, as a function of cholesterol concentration in two different ternary mixtures. We also observe evidence of a third gel-phaselike population at 10-12mol% cholesterol and determine the thickness of the bilayer for this phase. Importantly we are able to look at phase coexistence in the membrane independent of photoeffects.

  5. Solution Synchrotron X-ray Diffraction Reveals Structural Details of Lipid Domains in Ternary Mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, J.; Kiss, A; Pramudya, Y; Nguyen, L; Hirst, L

    2009-01-01

    The influence of cholesterol on lipid bilayer structure is significant and the effect of cholesterol on lipid sorting and phase separation in lipid-raft-forming model membrane systems has been well investigated by microscopy methods on giant vesicles. An important consideration however is the influence of fluorescence illumination on the phase state of these lipids and this effect must be carefully minimized. In this paper, we show that synchrotron x-ray scattering on solution lipid mixtures is an effective alternative technique for the identification and characterization of the l o (liquid ordered) and l d (liquid disordered) phases. The high intensity of synchrotron x rays allows the observation of up to 5 orders of diffraction from the l o phase, whereas only two are clearly visible when the l d phase alone is present. This data can be collected in approximately 1 min/sample, allowing rapid generation of phase data. In this paper, we measure the lamellar spacing in both the liquid-ordered and liquid-disordered phases simultaneously, as a function of cholesterol concentration in two different ternary mixtures. We also observe evidence of a third gel-phaselike population at 10-12 mol % cholesterol and determine the thickness of the bilayer for this phase. Importantly we are able to look at phase coexistence in the membrane independent of photoeffects.

  6. Theoretical and numerical investigations of sub-wavelength diffractive optical structures

    DEFF Research Database (Denmark)

    Dridi, Kim

    2000-01-01

    The work in this thesis concerns theoretical and numerical investigations of sub-wavelength diffractive optical structures, relying on advanced two-dimensional vectorial numerical models that have applications in Optics and Electromagnetics. Integrated Optics is predicted to play a major role...... in future technologies. For this to come true, more advanced optical signal processing must be achieved in miniaturized multifunctional components which should enable optimal light control and light localization. These components have complex subwavelength geometries and material distributions......, such as in dielectric waveguides with gratings and periodic media or photonic crystal structures. The vectorial electromagnetic nature of light is therefore taken into account in the modeling of these diffractive structures. An electromagnetic vector-field model for optical components design based on the classical...

  7. Electron backscatter diffraction characterization of laser-induced periodic surface structures on nickel surface

    Energy Technology Data Exchange (ETDEWEB)

    Sedao, Xxx, E-mail: sedao.xxx@gmail.com [Laboratoire Hubert Curien, Université Jean Monnet, 42000 St-Etienne (France); Maurice, Claire [Laboratoire Georges Friedel, Ecole Nationale Supérieure des Mines, 42023 St-Etienne (France); Garrelie, Florence; Colombier, Jean-Philippe; Reynaud, Stéphanie [Laboratoire Hubert Curien, Université Jean Monnet, 42000 St-Etienne (France); Quey, Romain; Blanc, Gilles [Laboratoire Georges Friedel, Ecole Nationale Supérieure des Mines, 42023 St-Etienne (France); Pigeon, Florent [Laboratoire Hubert Curien, Université Jean Monnet, 42000 St-Etienne (France)

    2014-05-01

    Graphical abstract: -- Highlight: •Lattice rotation and its distribution in laser-induced periodic surface structures (LIPSS) and the subsurface region on a nickel substrate are revealed using electron backscatter diffraction (EBSD). -- Abstract: We report on the structural investigation of laser-induced periodic surface structures (LIPSS) generated in polycrystalline nickel target after multi-shot irradiation by femtosecond laser pulses. Electron backscatter diffraction (EBSD) is used to reveal lattice rotation caused by dislocation storage during LIPSS formation. Localized crystallographic damages in the LIPSS are detected from both surface and cross-sectional EBSD studies. A surface region (up to 200 nm) with 1–3° grain disorientation is observed in localized areas from the cross-section of the LIPSS. The distribution of the local disorientation is inhomogeneous across the LIPSS and the subsurface region.

  8. Low-energy electron diffraction experiment, theory and surface structure determination

    CERN Document Server

    Hove, Michel A; Chan, Chi-Ming

    1986-01-01

    Surface crystallography plays the same fundamental role in surface science which bulk crystallography has played so successfully in solid-state physics and chemistry. The atomic-scale structure is one of the most important aspects in the understanding of the behavior of surfaces in such widely diverse fields as heterogeneous catalysis, microelectronics, adhesion, lubrication, cor­ rosion, coatings, and solid-solid and solid-liquid interfaces. Low-Energy Electron Diffraction or LEED has become the prime tech­ nique used to determine atomic locations at surfaces. On one hand, LEED has yielded the most numerous and complete structural results to date (almost 200 structures), while on the other, LEED has been regarded as the "technique to beat" by a variety of other surface crystallographic methods, such as photoemission, SEXAFS, ion scattering and atomic diffraction. Although these other approaches have had impressive successes, LEED has remained the most productive technique and has shown the most versatility...

  9. Study of Jet Structure in High Mass Diffraction at the SPS Collider

    CERN Multimedia

    2002-01-01

    The aim of the experiment is to study the class of events which have a quasi-elastic recoil proton or antiproton (with x^F~$>$~0.9) and also large transverse energy (hadronic and/or electromagnetic). The trigger is a minimum transverse energy in the UA2 calorimeter system and a diffractive recoil proton signature in a system of ``Mini-Drift'' wire chambers installed symmetrically in Roman-pots on both sides of LSS4. \\\\ \\\\ In single diffractive events of the type: .ce @*p @A @* + X + c.c. the system X is believed to result from a Pomeron-proton collision Pp~@A~X. We will study the energy flow in the UA2 detector and search for jet structure in high mass diffraction at @Rs~=~630~GeV in order to elucidate the nature of the Pomeron and its possible parton structure. Observation of electrons with high transverse momentum in coincidence with leading protons will signal the production of heavy flavour in high mass diffraction. Evidence for heavy vector boson production will be the signature for a q$\\bar{q}$ componen...

  10. Functional structure of stomodeum

    Directory of Open Access Journals (Sweden)

    Chependyuk Т.А.

    2014-06-01

    Full Text Available Purpose: identification of the structure providing outflow of liquid from stomodeum in the process of formation. Material and Methods. 150 stomodea have been investigated for the ways of removal of liquid by the following methods: stage-by-stage freezing, contrasting and macerations. Result. One of the ways of removal of liquid from enamel of a being formed tooth is the crypt canal. Conclusion. Function of the channel of a crypt of developing teeth consists of removal of biological specific dental fluid from a surface of enamel of stomodeum in a mouth in the following options: on an oral surface of alveolar processes, near a periodontal fissure, or directly in a periodontium of a milk tooth — predecessor.

  11. Online in situ x-ray diffraction setup for structural modification studies during swift heavy ion irradiation

    Science.gov (United States)

    Grygiel, C.; Lebius, H.; Bouffard, S.; Quentin, A.; Ramillon, J. M.; Madi, T.; Guillous, S.; Been, T.; Guinement, P.; Lelièvre, D.; Monnet, I.

    2012-01-01

    The high energy density of electronic excitations due to the impact of swift heavy ions can induce structural modifications in materials. We present an x-ray diffractometer called ALIX ("Analyse en Ligne sur IRRSUD par diffraction de rayons X"), which has been set up at the low-energy beamline (IRRadiation SUD - IRRSUD) of the Grand Accélérateur National d'Ions Lourds facility, to allow the study of structural modification kinetics as a function of the ion fluence. The x-ray setup has been modified and optimized to enable irradiation by swift heavy ions simultaneously to x-ray pattern recording. We present the capability of ALIX to perform simultaneous irradiation-diffraction by using energy discrimination between x-rays from diffraction and from ion-target interaction. To illustrate its potential, results of sequential or simultaneous irradiation-diffraction are presented in this article to show radiation effects on the structural properties of ceramics. Phase transition kinetics have been studied during xenon ion irradiation of polycrystalline MgO and SrTiO3. We have observed that MgO oxide is radiation-resistant to high electronic excitations, contrary to the high sensitivity of SrTiO3, which exhibits transition from the crystalline to the amorphous state during irradiation. By interpreting the amorphization kinetics of SrTiO3, defect overlapping models are discussed as well as latent track characteristics. Together with a transmission electron microscopy study, we conclude that a single impact model describes the phase transition mechanism.

  12. Online in situ x-ray diffraction setup for structural modification studies during swift heavy ion irradiation.

    Science.gov (United States)

    Grygiel, C; Lebius, H; Bouffard, S; Quentin, A; Ramillon, J M; Madi, T; Guillous, S; Been, T; Guinement, P; Lelièvre, D; Monnet, I

    2012-01-01

    The high energy density of electronic excitations due to the impact of swift heavy ions can induce structural modifications in materials. We present an x-ray diffractometer called ALIX ("Analyse en Ligne sur IRRSUD par diffraction de rayons X"), which has been set up at the low-energy beamline (IRRadiation SUD - IRRSUD) of the Grand Accélérateur National d'Ions Lourds facility, to allow the study of structural modification kinetics as a function of the ion fluence. The x-ray setup has been modified and optimized to enable irradiation by swift heavy ions simultaneously to x-ray pattern recording. We present the capability of ALIX to perform simultaneous irradiation-diffraction by using energy discrimination between x-rays from diffraction and from ion-target interaction. To illustrate its potential, results of sequential or simultaneous irradiation-diffraction are presented in this article to show radiation effects on the structural properties of ceramics. Phase transition kinetics have been studied during xenon ion irradiation of polycrystalline MgO and SrTiO(3). We have observed that MgO oxide is radiation-resistant to high electronic excitations, contrary to the high sensitivity of SrTiO(3), which exhibits transition from the crystalline to the amorphous state during irradiation. By interpreting the amorphization kinetics of SrTiO(3), defect overlapping models are discussed as well as latent track characteristics. Together with a transmission electron microscopy study, we conclude that a single impact model describes the phase transition mechanism.

  13. Application of Powder Diffraction Methods to the Analysis of the Atomic Structure of Nanocrystals: The Concept of the Apparent Lattice Parameter (ALP)

    Science.gov (United States)

    Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.; Curreri, Peter A. (Technical Monitor)

    2002-01-01

    The applicability of standard methods of elaboration of powder diffraction data for determination of the structure of nano-size crystallites is analysed. Based on our theoretical calculations of powder diffraction data we show, that the assumption of the infinite crystal lattice for nanocrystals smaller than 20 nm in size is not justified. Application of conventional tools developed for elaboration of powder diffraction data, like the Rietveld method, may lead to erroneous interpretation of the experimental results. An alternate evaluation of diffraction data of nanoparticles, based on the so-called 'apparent lattice parameter' (alp) is introduced. We assume a model of nanocrystal having a grain core with well-defined crystal structure, surrounded by a surface shell with the atomic structure similar to that of the core but being under a strain (compressive or tensile). The two structural components, the core and the shell, form essentially a composite crystal with interfering, inseparable diffraction properties. Because the structure of such a nanocrystal is not uniform, it defies the basic definitions of an unambiguous crystallographic phase. Consequently, a set of lattice parameters used for characterization of simple crystal phases is insufficient for a proper description of the complex structure of nanocrystals. We developed a method of evaluation of powder diffraction data of nanocrystals, which refers to a core-shell model and is based on the 'apparent lattice parameter' methodology. For a given diffraction pattem, the alp values are calculated for every individual Bragg reflection. For nanocrystals the alp values depend on the diffraction vector Q. By modeling different a0tomic structures of nanocrystals and calculating theoretically corresponding diffraction patterns using the Debye functions we showed, that alp-Q plots show characteristic shapes which can be used for evaluation of the atomic structure of the core-shell system. We show, that using a simple

  14. A structural study of cyanotrichite from Dachang by conventional and automated electron diffraction

    Science.gov (United States)

    Ventruti, Gennaro; Mugnaioli, Enrico; Capitani, Giancarlo; Scordari, Fernando; Pinto, Daniela; Lausi, Andrea

    2015-09-01

    The crystal structure of cyanotrichite, having general formula Cu4Al2(SO4)(OH)12·2H2O, from the Dachang deposit (China) was studied by means of conventional transmission electron microscopy, automated electron diffraction tomography (ADT) and synchrotron X-ray powder diffraction (XRPD). ADT revealed the presence of two different cyanotrichite-like phases. The same phases were also recognized in the XRPD pattern, allowing the perfect indexing of all peaks leading, after refinement to the following cell parameters: (1) a = 12.417(2) Å, b = 2.907(1) Å, c = 10.157(1) Å and β = 98.12(1); (2) a = 12.660(2) Å, b = 2.897(1) Å, c = 10.162(1) Å and β = 92.42(1)°. Only for the former phase, labeled cyanotrichite-98, a partial structure, corresponding to the [Cu4Al2(OH){12/2+}] cluster, was obtained ab initio by direct methods in space group C2/ m on the basis of electron diffraction data. Geometric and charge-balance considerations allowed to reach the whole structure model for the cyanotrichite-98 phase. The sulfate group and water molecule result to be statistically disordered over two possible positions, but keeping the average structure consistent with the C-centering symmetry, in agreement with ADT results.

  15. Ab-initio crystal structure analysis and refinement approaches of oligo p-benzamides based on electron diffraction data

    DEFF Research Database (Denmark)

    Gorelik, Tatiana E; van de Streek, Jacco; Kilbinger, Andreas F M

    2012-01-01

    Ab-initio crystal structure analysis of organic materials from electron diffraction data is presented. The data were collected using the automated electron diffraction tomography (ADT) technique. The structure solution and refinement route is first validated on the basis of the known crystal stru...

  16. Molecular conformation and liquid structure of 2-propanol through neutron diffraction

    Indian Academy of Sciences (India)

    A Sahoo; S Sarkar; P S R Krishna; R N Joarder

    2010-05-01

    The neutron diffraction data analysis of deuterated liquid 2-propanol at room temperature to define its molecular conformation is presented. 2-Propanol being a large molecule with twelve atomic sites, the conformation analysis is tricky and an improved method of data analysis is given. The intermolecular structural correlations, i.e., hydrogen-bonded liquid structure, can be modelled accurately to extract the nature of the average hydrogen-bonded molecular association in liquid state at room temperature. Like other alcohols these are mostly hexamer ring chain (HRC) clusters. The cluster analysis of recent X-ray data available in the literature also support the same liquid structure.

  17. Crystal structure and tautomerism of Pigment Yellow 138 determined by X-ray powder diffraction and solid-state NMR

    DEFF Research Database (Denmark)

    Gumbert, Silke D.; Körbitzer, Meike; Alig, Edith;

    2016-01-01

    The crystal structure of C.I. Pigment Yellow 138 was determined from X-ray powder diffraction data using real-space methods with subsequent Rietveld refinements. The tautomeric state was investigated by solid-state 1D and 2D multinuclear NMR experiments. In the crystals, the compound exhibits...... the NH-tautomer with a hydrogen atom situated at the nitrogen of the quinoline moiety. Direct evidence of the presence of the NH-tautomer is provided by 1H–14N HMQC solid-state NMR at very fast MAS. Solid-state dispersion-corrected density functional theory calculations with BLYP-D3 confirm...

  18. Crystal structure of caesium dihydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison

    Directory of Open Access Journals (Sweden)

    Alagappa Rammohan

    2017-02-01

    Full Text Available The crystal structure of caesium dihydrogen citrate, Cs+·H2C6H5O7−, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The coordination polyhedra of the nine-coordinate Cs+ cations share edges to form chains along the a-axis. These chains are linked by corners along the c-axis. The un-ionized carboxylic acid groups form two different types of hydrogen bonds; one forms a helical chain along the c-axis, and the other is discrete. The hydroxy group participates in both intra- and intermolecular hydrogen bonds.

  19. Neutron powder diffraction and theory-aided structure refinement of rubidium and cesium ureate

    Energy Technology Data Exchange (ETDEWEB)

    Sterri, Kjersti B.; Deringer, Volker L.; Houben, Andreas; Jacobs, Philipp [RWTH Aachen Univ. (Germany). Inst. of Inorganic Chemistry; Kumar, Chogondahalli M.N. [Forschungszentrum Juelich GmbH, Juelich Centre for Neutron Science (JCNS), Outstation at SNS, Oak Ridge National Laboratory, Oak Ridge, TN (United States); Oak Ridge National Laboratory, TN (United States). Chemical and Engineering Materials Div.; Dronskowski, Richard [RWTH Aachen Univ. (Germany). Inst. of Inorganic Chemistry; RWTH Aachen Univ. (Germany). Juelich-Aachen Research Alliance (JARA-HPC)

    2016-08-01

    Urea (CN{sub 2}H{sub 4}O) is a fundamental biomolecule whose derivatives are abundant throughout chemistry. Among the latter, rubidium ureate (RbCN{sub 2}H{sub 3}O) and its cesium analog (CsCN{sub 2}H{sub 3}O) have been described only very recently and form the first structurally characterized salts of deprotonated urea. Here, we report on a neutron diffraction study on the aforementioned alkaline-metal ureates, which affords the positions for all hydrogen atoms (including full anisotropic displacement tensors) and thus allows us to gain fundamental insights into the hydrogen-bonding networks in the title compounds. The structure refinements of the experimental neutron data proceeded successfully using starting parameters from ab initio simulations of atomic positions and anisotropic displacement parameters. Such joint experimental-theoretical refinement procedures promise significant practical potential in cases where complex solids (organic, organometallic, framework materials) are studied by powder diffraction.

  20. Crystal structure determiningof 7-ADCA based on X-raypowder diffraction

    Institute of Scientific and Technical Information of China (English)

    HU Enping; CHENG Qiang; GUO Linghong; LI Hui

    2006-01-01

    Optimum resolution data of X-ray powder diffraction for 7-amino desacetoxy cephalospo- ranic acid(7-ADCA) were collected from an X' Pert Pro MPD diffractometer with the setup of 0.01°/s and 0.01° per step. Indexing to the crystal system and searching space group from the diffraction data were conducted by means of the computational crystallography method. The pilot crystal models of 7-ADCA were then refined by Rietveld method to obtain the exact three-dimensional structure. The results show that the crystal structure of 7-ADCA is monoclinic, space group P21 with unit cell dimensions a=13.50(A) b=6.01(A), c =5.91(A), α=γ=90.00°,β=101.96°, Z=2 and V =469.10(A)3. The fraction coordinate of each atom in the unit cell is well located and reported.

  1. Neutron Diffraction Study on the Magnetic Structure of Pr6Fe13Sn

    Directory of Open Access Journals (Sweden)

    Suharyana

    2010-04-01

    Full Text Available We have successfully prepared a Pr6Fe13Sn sample by employing argon arc melting. The crystal structure of the sample has been examined by an x-ray diffraction. The x-ray pattern reveals that the sample crystallize in the tetragonal Nd6Fe13Si structure type with space group I4/mcm. Neutron diffraction at 150K performed on a powder sample shows a collinear antiferromagnetic ordering of the Fe and Pr sublattices with the wave vector (0, 0, 1 and an Ip type magnetic lattice with anti-centering translation. The main axis of antiferromagnetism is restricted to the (0 0 1 plane. The average refined Fe moments at 150 K is (2.0±0.4 µB whereas the Pr moments are (2.1±0.4 and (1.9±0.4 µB for the 8f and 16l sites, respectively

  2. Surface structure of Bi2Se3(111) determined by low-energy electron diffraction and surface x-ray diffraction

    DEFF Research Database (Denmark)

    dos Reis, Diogo Duarte; Barreto, Lucas; Bianchi, Marco

    2013-01-01

    The surface structure of the prototypical topological insulator Bi2Se3 is determined by low-energy electron diffraction and surface x-ray diffraction at room temperature. Both approaches show that the crystal is terminated by an intact quintuple layer. Specifically, an alternative termination by ...... by a bismuth bilayer is ruled out. Surface relaxations obtained by both techniques are in good agreement with each other and found to be small. This includes the relaxation of the van der Waals gap between the first two quintuple layers....

  3. Resolution of crystal structures by X-ray and neutrons powder diffraction using global optimisation methods; Resolution des structures cristallines par diffraction des rayons X et neutrons sur poudres en utilisant les methodes d'optimisation globale

    Energy Technology Data Exchange (ETDEWEB)

    Palin, L

    2005-03-15

    We have shown in this work that X-ray diffraction on powder is a powerful tool to analyze crystal structure. The purpose of this thesis is the resolution of crystal structures by X-ray and neutrons diffraction on powder using global optimisation methods. We have studied 3 different topics. The first one is the order-disorder phenomena observed in some globular organic molecular solids. The second is the opiate family of neuropeptides. These neurotransmitters regulate sensory functions including pain and control of respiration in the central nervous system. The aim of our study was to try to determine the crystal structure of Leu-enkephalin and some of its sub-fragments. The determination of the crystal structures has been done performing Monte Carlo simulations. The third one is the location of benzene in a sodium-X zeolite. The zeolite framework was already known and the benzene has been localized by simulated annealing and by the use of maximum entropy maps.

  4. Diffraction anomalies in hybrid structures based on chalcogenide-coated opal photonic crystals

    CERN Document Server

    Voronov, M M; Yakovlev, S A; Kurdyukov, D A; Golubev, V G

    2014-01-01

    The results of spectroscopic studies of the diffraction anomalies (the so-called resonant Wood anomalies) in spatially-periodic hybrid structures based on halcogenide (GST225)-coated opal films of various thickness are presented. A theoretical analysis of spectral-angular dependencies of the Wood anomalies has been made by means of a phenomenological approach using the concept of the effective refractive index of waveguiding surface layer.

  5. Natural and synthetic prion structure from X-ray fiber diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Wille, Holger; Bian, Wen; McDonald, Michele; Kendall, Amy; Colby, David W.; Bloch, Lillian; Ollesch, Julian; Borovinskiy, Alexander L.; Cohen, Fred E.; Prusiner, Stanley B.; Stubbs, Gerald; (Vanderbilt); (UCSF)

    2009-10-21

    A conformational isoform of the mammalian prion protein (PrP{sup Sc}) is the sole component of the infectious pathogen that causes the prion diseases. We have obtained X-ray fiber diffraction patterns from infectious prions that show cross-{beta} diffraction: meridional intensity at 4.8 {angstrom} resolution, indicating the presence of {beta} strands running approximately at right angles to the filament axis and characteristic of amyloid structure. Some of the patterns also indicated the presence of a repeating unit along the fiber axis, corresponding to four {beta}-strands. We found that recombinant (rec) PrP amyloid differs substantially from highly infectious brain-derived prions, both in structure as demonstrated by the diffraction data, and in heterogeneity as shown by electron microscopy. In addition to the strong 4.8 {angstrom} meridional reflection, the recPrP amyloid diffraction is characterized by strong equatorial intensity at approximately 10.5 {angstrom}, absent from brain-derived prions, and indicating the presence of stacked {beta}-sheets. Synthetic prions recovered from transgenic mice inoculated with recPrP amyloid displayed structural characteristics and homogeneity similar to those of naturally occurring prions. The relationship between the structural differences and prion infectivity is uncertain, but might be explained by any of several hypotheses: only a minority of recPrP amyloid possesses a replication-competent conformation, the majority of recPrP amyloid has to undergo a conformational maturation to acquire replication competency, or inhibitory forms of recPrP amyloid interfere with replication during the initial transmission.

  6. Structural instability of EuTiO3 from X-ray powder diffraction

    OpenAIRE

    Köhler, J; Dinnebier, R.; Bussmann-Holder, A.

    2012-01-01

    We have recently predicted and subsequently verified experimentally by specific heat measurements that EuTiO3 undergoes a structural phase transition at elevated temperature TS = 282 K. The origin of the phase transition has been attributed to the softening of a transverse acoustic mode stemming from an oxygen octahedral rotation analogous to SrTiO3. Here we demonstrate that the theoretical interpretation is correct by using high resolution laboratory X-ray powder diffraction which evidences ...

  7. Structural studies of BSCCO/Ag-tapes by high-energy synchrotron X-ray diffraction

    DEFF Research Database (Denmark)

    Poulsen, H.F.; Frello, T.; Andersen, N.H.

    1998-01-01

    High-energy (100 keV) synchrotron X-ray diffraction has been identified as a powerful tool for characterizing texture and structural phases,within Ag clad high T-c, superconducting tapes of the (Bi,Pb)-Sr-Ca-Cu-O (BSSCO) type during synthesis of (Bi,Pb)(2)Sr2Ca2Cu3Ox (Bi-2223) from (Bi,Pb)(2)Sr2CaCu...

  8. Sub-Diffraction Limited Writing based on Laser Induced Periodic Surface Structures (LIPSS)

    OpenAIRE

    Xiaolong He; Anurup Datta; Woongsik Nam; Traverso, Luis M.; Xianfan Xu

    2016-01-01

    Controlled fabrication of single and multiple nanostructures far below the diffraction limit using a method based on laser induced periodic surface structure (LIPSS) is presented. In typical LIPSS, multiple lines with a certain spatial periodicity, but often not well-aligned, were produced. In this work, well-controlled and aligned nanowires and nanogrooves with widths as small as 40 nm and 60 nm with desired orientation and length are fabricated. Moreover, single nanowire and nanogroove were...

  9. Multi-functional composite structures

    Energy Technology Data Exchange (ETDEWEB)

    Mulligan, Anthony C.; Halloran, John; Popovich, Dragan; Rigali, Mark J.; Sutaria, Manish P.; Vaidyanathan, K. Ranji; Fulcher, Michael L.; Knittel, Kenneth L.

    2010-04-27

    Fibrous monolith processing techniques to fabricate multifunctional structures capable of performing more than one discrete function such as structures capable of bearing structural loads and mechanical stresses in service and also capable of performing at least one additional non-structural function.

  10. Multi-functional composite structures

    Energy Technology Data Exchange (ETDEWEB)

    Mulligan, Anthony C.; Halloran, John; Popovich, Dragan; Rigali, Mark J.; Sutaria, Manish P.; Vaidyanathan, K. Ranji; Fulcher, Michael L.; Knittel, Kenneth L.

    2004-10-19

    Fibrous monolith processing techniques to fabricate multifunctional structures capable of performing more than one discrete function such as structures capable of bearing structural loads and mechanical stresses in service and also capable of performing at least one additional non-structural function.

  11. Atomic structure of a single large biomolecule from diffraction patterns of random orientations

    CERN Document Server

    Tegze, Miklós

    2012-01-01

    The short and intense pulses of the new X-ray free electron lasers, now operational or under construction, may make possible diffraction experiments on single molecule-sized objects with high resolution, before radiation damage destroys the sample. In a single molecule imaging (SMI) experiment thousands of diffraction patterns of single molecules with random orientations are recorded. One of the most challenging problems of SMI is how to assemble these noisy patterns of unknown orientations into a consistent single set of diffraction data. Here we present a new method which can solve the orientation problem of SMI efficiently even for large biological molecules and in the presence of noise. We show on simulated diffraction patterns of a large protein molecule, how the orientations of the patterns can be found and the structure to atomic resolution can be solved. The concept of our algorithm could be also applied to experiments where images of an object are recorded in unknown orientations and/or positions lik...

  12. Defect structure of epitaxial layers of III nitrides as determined by analyzing the shape of X-ray diffraction peaks

    Science.gov (United States)

    Kyutt, R. T.

    2017-04-01

    The shape of X-ray diffraction epitaxial layers with high dislocation densities has been studied experimentally. Measurements with an X-ray diffractometer were performed in double- and triple-crystal setups with both Cu K α and Mo K α radiation. Epitaxial layers (GaN, AlN, AlGaN, ZnO, etc.) with different degrees of structural perfection grown by various methods on sapphire, silicon, and silicon carbide substrates have been examined. The layer thickness varied in the range of 0.5-30 μm. It has been found that the center part of peaks is well approximated by the Voigt function with different Lorentz fractions, while the wing intensity drops faster and may be represented by a power function (with the index that varies from one structure to another). A well-marked dependence on the ordering of dislocations was observed. The drop in intensity in the majority of structures with a regular system and regular threading dislocations was close to the theoretically predicted law Δθ-3; the intensity in films with a chaotic distribution decreased much faster. The dependence of the peak shape on the order of reflection, the diffraction geometry, and the epitaxial layer thickness was also examined.

  13. Structure Factors of α-Quartz for the Use in Dynamical Diffraction Studies with X-rays

    OpenAIRE

    Yoshimura, Junichi; Okamura, Mitsuru; Taki, Sadao

    1985-01-01

    From the need in dynamical diffraction works with X-rays, structure factors of α-quartz corresponding to the real and imaginary parts, respectively, of atomic scattering factors were calculated from previously reported structural data.

  14. Structures of Fe(II) spin-crossover complexes from synchrotron powder-diffraction data.

    Science.gov (United States)

    Dova, Eva; Peschar, René; Sakata, Makoto; Kato, Kenichi; Stassen, Arno F; Schenk, Henk; Haasnoot, Jaap G

    2004-10-01

    Crystal structure determination and analysis have been carried out for the two spin-crossover compounds [Fe(teeX)(6)](BF(4))(2) (teeX is haloethyltetrazole; X = I: teei; X = Br: teeb), in both their high-spin (near 300 K) and their low-spin states (T = 90 K), using high-resolution powder-diffraction data collected at the ESRF (Grenoble, France) and SPring8 (Japan) synchrotron radiation facilities. The structures of teei have been solved using various direct-space structure determination techniques (grid search, genetic algorithm and parallel tempering) and refined with the Rietveld method using geometrical restraints. In the case of teeb, a structural model was found but a full refinement was not successful because of the presence of a significant amount of an amorphous component. Analysis of the structures (space group P2(1)/c, Z = 2) and diffraction data, and the absence of phase transitions, show the overall structural similarity of these compounds and lead to the conclusion that the gradual spin-crossovers are likely to be accompanied by small structural changes only.

  15. Neutron diffraction study of the magnetic structure of HoCu 2

    Science.gov (United States)

    Smetana, Z.; Šíma, V.; Lebech, B.

    1986-05-01

    Neutron diffraction measurements show that in the temperature range from 7.4 to TN=10.4 K the magnetic structure of HoCu 2 is a commensurably modulated a-axis collinear structure with a wave vector q1=1/3 a∗. Below 7.4 K an additional structure component develops and the low temperature magnetic structure of HoCu 2 is found to be an incommensurably modulated non-collinear structure characterized by wave vectors q 1=/13; a∗, q2= qcc∗ and 2 q2, where a∗ and c∗ are reciprocal lattice vectors of the orthorhombic structure and qc=0.300±0.005. The corresponding moment components μ- q1, μq2 and μ2q2 lie along the a, b and b directions of the orthorhombic crystal lattice, respectively.

  16. A novel approach for structure analysis of two-dimensional membrane protein crystals using x-ray powder diffraction data

    CERN Document Server

    Dilanian, Ruben A; Varghese, Jose N; Wilkins, Steve W; Oka, Toshihiko; Yagi, Naoto; Quiney, Harry M; Nugent, Keith A

    2010-01-01

    The application of powder diffraction methods in two-dimensional crystallography is regarded as intractable because of the uncertainties associated with overlapping reflections. Here, we report an approach that resolves these ambiguities and provides reliable low-resolution phase information directly from powder diffraction data. We apply our method to the recovery of the structure of the bacteriorhodopsin (bR) molecule to a resolution of 7 angstroms using only powder diffraction data obtained from two-dimensional purple membrane (PM) crystals.

  17. [X-ray diffraction study of high hydrostatic pressure on crystalline structure of different type starches].

    Science.gov (United States)

    Liu, Pei-Ling; Shen, Qun; Hu, Xiao-Song; Wu, Ji-Hong

    2012-09-01

    Crystalline changes of different type starches after high hydrostatic pressure treated under 300, 450, 600 MPa were studied by X-ray diffraction. Waxy maize (A type, 100% amylopectin), hylon VII (B type, 30% amylopectin) and tapioca starch (C type, 83% amylopectin) were chosen. The results indicated that for waxy maize starch, annealing effect was observed at 300 MPa, disappearance of crystalline structure happened at 450 MPa and retrogradation at 600 MPa. The results proved that the granule under high hydrostatic pressure processing experiences "three development stages" including annealling effect, disappearance of crystalline structure and recrystalline after granule disintegration.

  18. Electron backscatter diffraction characterization of laser-induced periodic surface structures on nickel surface

    Science.gov (United States)

    Sedao, Xxx; Maurice, Claire; Garrelie, Florence; Colombier, Jean-Philippe; Reynaud, Stéphanie; Quey, Romain; Blanc, Gilles; Pigeon, Florent

    2014-05-01

    We report on the structural investigation of laser-induced periodic surface structures (LIPSS) generated in polycrystalline nickel target after multi-shot irradiation by femtosecond laser pulses. Electron backscatter diffraction (EBSD) is used to reveal lattice rotation caused by dislocation storage during LIPSS formation. Localized crystallographic damages in the LIPSS are detected from both surface and cross-sectional EBSD studies. A surface region (up to 200 nm) with 1-3° grain disorientation is observed in localized areas from the cross-section of the LIPSS. The distribution of the local disorientation is inhomogeneous across the LIPSS and the subsurface region.

  19. Structural behaviour of AgNO3 at low temperatures by neutron diffraction

    Indian Academy of Sciences (India)

    P U Sastry; P S R Krishna; Lata Panicker; A B Shinde

    2008-11-01

    Structural behaviour of silver nitrate (AgNO3) at low temperatures has been investigated by neutron powder diffraction and differential scanning calorimetry (DSC). Analysis showed abnormal changes in the rotations of nitrate (NO3) anions and thermal displacement parameters of the atoms near 220 K and 125 K. However, the basic lattice is compatible with the orthorhombic symmetry (space group Pbca) till 12 K. The fine, small-scale structural anomalies probably originate from freezing of reorientation of NO3 ions from high-temperature disordered phase.

  20. Low temperature redetermination of the glycine sodium nitrate structure by using X-ray single crystal diffraction technique

    Energy Technology Data Exchange (ETDEWEB)

    Nichol, G. S. [Department of Chemistry, University of Arizona, 1306 E University Boulevard, P.O. Box 210041, Tuczon, AZ85721 (United States); Hernandez P, J.; Esparza P, H. E. [Centro de Investigacion en Materiales Avanzados S. C., Miguel de Cervantes Saavedra 120, Complejo Industrial Chihuahua, 31109 Chihuahua (Mexico); Pacheco B, M.; Alvarez R, M. E.; Duarte M, A. [Departamento de Fisica, Universidad de Sonora, Blvd. Luis Encinas y Rosales s/n, 83000 Hermosillo, Sonora (Mexico)]. e-mail: alberto.duarte@cimav.edu.mx

    2008-02-15

    The redetermined structure of glycine sodium nitrate, C{sub 2}H{sub 5}N{sub 2}NaO{sub 5}, at 150 K is reported. The compound has an overall polymeric structure whilst the glycine molecule is found in the zwitterionic form. GSN crystals were characterized by XRD powder diffraction, FTIR, UV-VIS, and DTA-TGA techniques. XRD revealed that GSN have a monoclinic structure and space group Cc. Infrared spectra confirmed that the chemical elements and functional groups are present in the crystals and also collaborated the zwitterionic form of molecule. Ultraviolet-Visible spectra showed a wide optical transparent window in the range of 340-1100 nm, which is a desirable characteristic for nonlinear optics applications. DTA-TGA analysis determined that the material is stable up to 198 C. (Author)

  1. Electron diffraction study of the equilibrium structure of hexamethylenetetramine involving data from quantum chemistry and vibrational spectroscopy

    Science.gov (United States)

    Khaikin, L. S.; Grikina, O. E.; Karasev, N. M.; Kovtun, D. M.; Kochikov, I. V.

    2014-04-01

    The equilibrium structure of the urotropine molecule is characterized by means of gas electron diffraction (GED) with the involvement of quantum chemistry and vibrational spectroscopy. A structural analysis of the GED data is performed based on the parameters of the intramolecular potential function using of the program complex SYMM/DISP/ELDIFF/LARGE. The quadratic and cubic force constants of the urotropine molecule were obtained earlier on the basis of calculations at the MP2(full)/cc-pVTZ level and assuming molecular symmetry T d . The values of the equilibrium geometric parameters r e of the urotropine molecule are found. The experimental structural parameters are in good agreement with those calculated at the MP2(full)/cc-pVTZ level.

  2. Hydrodynamic coefficients for water-wave diffraction by spherical structures

    Indian Academy of Sciences (India)

    Swaroop Nandan Bora

    2004-12-01

    Evaluation of hydrodynamic coefficients and loads on submerged or floating bodies is of great significance in designing these structures. Some special regular-shaped geometries such as those of cylindrical (circular, elliptic) and spherical (hemisphere, sphere, spheroid) structures are usually considered to obtain analytical solutions to wave diffraction and radiation problems. The work presented here is the result of water-wave interaction with submerged spheres. Analytical expressions for various hydrodynamic coefficients and loads due to the diffraction of water waves by a submerged sphere are obtained. The exciting force components due to surge and heave motions are derived by solving the diffraction problem. Theory of multipole expansions is used to express the velocity potentials in terms of an infinite series of associated Legendre polynomials with unknown coefficients and the orthogonality of the polynomials is utilized to simplify the expressions. Since the infinite series appearing in various expressions have excellent truncation properties, they are evaluated by considering only a finite number of terms. Gaussian quadrature is used to evaluate the integrals. Numerical estimates for the analytical expressions for the hydrodynamic coefficients and loads are presented for various depth to radius ratios. Consideration of more values for depth makes it easy to compare the results with those available. The results obtained match closely with those obtained earlier by Wang and Wu and their coworkers.

  3. Structure determination of thin CoFe films by anomalous x-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Gloskovskii, Andrei; Stryganyuk, Gregory; Ouardi, Siham [Institut fuer Anorganische und Analytische Chemie, Johannes Gutenberg-Universitaet, 55099 Mainz (Germany); Fecher, Gerhard H.; Felser, Claudia [Institut fuer Anorganische und Analytische Chemie, Johannes Gutenberg-Universitaet, 55099 Mainz (Germany); Max Planck Institute for Chemical Physics of Solids, D-01187 Dresden (Germany); Hamrle, Jaroslav; Pistora, Jaromir [Department of Physics and Nanotechnology Centre, VSB-Technical University of Ostrava, 70833 Ostrava (Czech Republic); Bosu, Subrojati; Saito, Kesami; Sakuraba, Yuya; Takanashi, Koki [Institute for Materials Research (IMR), Tohoku University, Sendai 980-8577 (Japan)

    2012-10-01

    This work reports on the investigation of structure-property relationships in thin CoFe films grown on MgO. Because of the very similar scattering factors of Fe and Co, it is not possible to distinguish the random A2 (W-type) structure from the ordered B2 (CsCl-type) structure with commonly used x-ray sources. Synchrotron radiation based anomalous x-ray diffraction overcomes this problem. It is shown that as grown thin films and 300 K post annealed films exhibit the A2 structure with a random distribution of Co and Fe. In contrast, films annealed at 400 K adopt the ordered B2 structure.

  4. Structure of molten TbCl sub 3 measured by neutron diffraction

    CERN Document Server

    Martin, R A; Barnes, A C; Cuello, G J

    2002-01-01

    The total structure factor of molten TbCl sub 3 at 617 deg. C was measured by using neutron diffraction. The data are in agreement with results from previous experimental work but the use of a diffractometer having an extended reciprocal-space measurement window leads to improved resolution in real space. Significant discrepancies with the results obtained from recent molecular dynamics simulations carried out using a polarizable ion model, in which the interaction potentials were optimized to enhance agreement with previous diffraction data, are thereby highlighted. It is hence shown that there is considerable scope for the development of this model for TbCl sub 3 and for other trivalent metal halide systems spanning a wide range of ion size ratios. (letter to the editor)

  5. Neutron scatter and diffraction techniques applied to nucleosome and chromatin structure.

    Science.gov (United States)

    Bradbury, E M; Baldwin, J P

    1986-12-01

    Neutron scatter and diffraction techniques have made substantial contributions to our understanding of the structure of the nucleosome, the structure of the 10-nm filament, the "10-nm----30-nm" filament transition, and the structure of the "34-nm" supercoil or solenoid of nucleosomes. Neutron techniques are unique in their properties, which allows for the separation of the spatial arrangements of histones and DNA in nucleosomes and chromatin. They have equally powerful applications in structural studies of any complex two-component biological system. A major success for the application of neutron techniques was the first clear proof that DNA was located on the outside of the histone octamer in the core particle. A full analysis of the neutron-scatter data gave the parameters of Table 3 and the low-resolution structure of the core particle in solution shown in Fig. 6. Initial low-resolution X-ray diffraction studies of core particle crystals gave a model with a lower DNA pitch of 2.7 nm. Higher-resolution X-ray diffraction studies now give a structure with a DNA pitch of 3.0 nm and a hole of 0.8 nm along the axis of the DNA supercoil. The neutron-scatter solution structure and the X-ray crystal structure of the core particle are thus in full agreement within the resolution of the neutron-scatter techniques. The model for the chromatosome is largely based on the structural parameters of the DNA supercoil in the core particle, nuclease digestion results showing protection of a 168-bp DNA length by histone H1 and H1 peptide, and the conformational properties of H1. The path of the DNA outside the chromatosome is not known, and this information is crucial for our understanding of higher chromatin structure. The interactions of the flexible basic and N- and C-terminal regions of H1 within chromatin and how these interactions are modulated by H1 phosphorylation are not known. The N- and C-terminal regions of H1 represent a new type of protein behavior, i.e., extensive

  6. Internal structure of an intact Convallaria majalis pollen grain observed with X-ray Fresnel coherent diffractive imaging

    NARCIS (Netherlands)

    Mancuso, Adrian P; Groves, Matthew R; Polozhentsev, Oleg E; Williams, Garth J; McNulty, Ian; Antony, Claude; Santarella-Mellwig, Rachel; Soldatov, Aleksander V; Lamzin, Victor; Peele, Andrew G; Nugent, Keith A; Vartanyants, Ivan A

    2012-01-01

    We have applied Fresnel Coherent Diffractive Imaging (FCDI) to image an intact pollen grain from Convallaria majalis. This approach allows us to resolve internal structures without the requirement to chemically treat or slice the sample into thin sections. Coherent X-ray diffraction data from this p

  7. Macromolecular structures probed by combining single-shot free-electron laser diffraction with synchrotron coherent X-ray imaging.

    Science.gov (United States)

    Gallagher-Jones, Marcus; Bessho, Yoshitaka; Kim, Sunam; Park, Jaehyun; Kim, Sangsoo; Nam, Daewoong; Kim, Chan; Kim, Yoonhee; Noh, Do Young; Miyashita, Osamu; Tama, Florence; Joti, Yasumasa; Kameshima, Takashi; Hatsui, Takaki; Tono, Kensuke; Kohmura, Yoshiki; Yabashi, Makina; Hasnain, S Samar; Ishikawa, Tetsuya; Song, Changyong

    2014-05-02

    Nanostructures formed from biological macromolecular complexes utilizing the self-assembly properties of smaller building blocks such as DNA and RNA hold promise for many applications, including sensing and drug delivery. New tools are required for their structural characterization. Intense, femtosecond X-ray pulses from X-ray free-electron lasers enable single-shot imaging allowing for instantaneous views of nanostructures at ambient temperatures. When combined judiciously with synchrotron X-rays of a complimentary nature, suitable for observing steady-state features, it is possible to perform ab initio structural investigation. Here we demonstrate a successful combination of femtosecond X-ray single-shot diffraction with an X-ray free-electron laser and coherent diffraction imaging with synchrotron X-rays to provide an insight into the nanostructure formation of a biological macromolecular complex: RNA interference microsponges. This newly introduced multimodal analysis with coherent X-rays can be applied to unveil nano-scale structural motifs from functional nanomaterials or biological nanocomplexes, without requiring a priori knowledge.

  8. Crystallographic and magnetic structures of Pr6Fe13Ge studied by powder neutron diffraction

    Institute of Scientific and Technical Information of China (English)

    Wang Fang-Wei; Zhang Pan-Lin; Shen Bao-Gen; Yan Qi-Wei

    2004-01-01

    Crystallographic and magnetic structures of Pr6Fel3Ge have been investigated by high-resolution powder neutron diffraction in the temperature range of 10-300 K. The magnetic structure consists of ferromagnetic Pr6Fe13 slabs that alternate antiferromagnetically, along c, with the next Pr6Fe13 slab separated by a non-magnetic Ge layer. The magnetic moments lie within the ab-planes. The propagation vector of this structure is k=(001) with respect to the conventional reciprocal lattice of the Ⅰ-centred structure. However, the temperature-dependence of neutron-scattering intensity of the (110) Bragg peak, very similar to the temperature-dependent magnetization measured by SQUID magnetometer,indicates that a small c-axis ferromagnetic component should be added to the above antiferromagnetic model.

  9. Effect of the spatial structure of an acoustic field on Bragg's acoustooptic diffraction under strong acoustic anisotropy conditions

    Science.gov (United States)

    Antonov, S. N.; Vainer, A. V.; Proklov, V. V.; Rezvov, Yu. G.

    2010-03-01

    Bragg’s acoustooptic diffraction in an acoustically anisotropic medium is considered taking into account the two-dimensional spatial diffraction structure of the acoustic beam. The conditions are determined under which reverse transfer of optical power from the diffracted to the transmitted beam in the regime of 100% efficiency of diffraction is considerably suppressed. It is shown that this effect is due to diffraction bending of wave fronts of the acoustic beam in the acoustooptic diffraction plane. The problem of optimization of the piezoelectric transducer size and the spatial position of the input light beam is solved using the criterion of the minimal required power of the acoustic field. The results of simulation in a wide range of the acoustooptic interaction parameters for a Gaussian light beam are reported. The correctness of the model is confirmed experimentally. Recommendations for designers of acoustooptic devices are formulated.

  10. Multiplicity structure of inclusive diffraction in. pi. sup + p and K sup + p interactions at 250 GeV/c

    Energy Technology Data Exchange (ETDEWEB)

    Begalli, M.; Endler, A.M.F. (Centro Brasileiro des Pesquisas Fisicas, Rio de Janeiro, RJ (Brazil)); Botterweck, F.; Charlet, M.; Kittel, W. (Nijmegen Univ. (Netherlands) NIKHEF-H, Nijmegen (Netherlands)); Chliapnikov, P.V.; Tchikilev, O.G. (Inst. for High Energy Physics, Protvino (Russia)); Wolf, E.A. de; Olkiewicz, K.; Verbeure, F. (Inter-Univ. Inst. for High Energies, Brussels (Belgium) Univ. Instell

    1992-02-01

    Results on the multiplicity structure of diffractively excited meson and proton systems in {pi}{sup +}/K{sup +}p interactions at 250 GeV/c are presented for diffractive masses up to about 9 GeV. The energy dependence of the average charge multiplicity and the shape of the multiplicity distribution in terms of KNO-scaling and Negative Binomial distribution are investigated. The diffractive systems are compared to e{sup +}e{sup -}, lh and non-diffractive hh final states as suggested by modern approaches of the Pomeron-hadron collision. Systematic differences are found between diffractive meson and proton systems but also between diffraction and the reactions compared to. (orig.).

  11. Multiplicity structure of inclusive diffraction in. pi. sup + p and K sup + p interactions at 250 GeV/c

    Energy Technology Data Exchange (ETDEWEB)

    Begalli, M.; Endler, A.M.F. (Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro (Brazil)); Botterweck, F.; Charlet, M.; Kittel, W. (Katholieke Univ. Nijmegen (Netherlands) Nationaal Inst. voor Kernfysica en Hoge-Energiefysica (NIKHEF), Nijmegen (Netherlands)); Boettcher, H.; Friebel, W.; Naumann, T.; Roloff, H.E.; Wischnewski, R. (DESY - Inst. fuer Hochenergiephysik, Zeuthen (Germany)); Chliapnikov, P.V.; Tchikilev, O.G. (Institut Fiziki Vysokikh Ehnergij, Protvino (Russia)); Wolf, E.A. de; Olkiewicz, K.; Verbeure, F. (Inter-Univ. Inst. for High Energies, Brussels (Belgium) Universitaire Instelling Antwerpen, Wilrijk (Belgium)); Dziunikowska, K.; Eskreys, A. (Institute of Physics and Nuclear Techniques, Cracow (Poland) Institute of Nuclear Physics, Cracow (Poland)); Gulkanyan, G.R.; Megrabyan, S.S. (Institute of Physics, Erevan (Armenia)); Garutchava, Z.S.; Tomaradze, A.G. (Tbilisskij Gosudarstvennyj Univ., Tbilisi (Georgia). Inst. Vysokikh Ehnergij); Tikhonova, L.A.; EHS/NA22 Collaboration

    1992-09-01

    Results on the multiplicity structure of diffractively excited meson and proton systems in {pi}{sup +}/K{sup +}p interactions at 250 GeV/c are presented for diffractive masses up to about 9 GeV/c. The energy dependence of the average charge multiplicity and the shape of the multiplicity distribution in terms of KNO-scaling and negative binomial distribution are investigated. The diffractive systems are compared to e{sup +}e{sup -}, lh and non-diffractive hh final states as suggested by modern approaches of the Pomeron-hadron collision. Systematic differences are found between diffractive meson and proton systems but also between diffraction and the reactions compared to. (orig.).

  12. Structure of the organic crystallite unit in coal as determined by X-ray diffraction

    Institute of Scientific and Technical Information of China (English)

    Song Dangyu; Yang Cunbei; Zhang Xiaokui; Su Xianbo; Zhang Xiaodong

    2011-01-01

    X-ray diffraction (XRD) was used to study the structure of the organic crystallite unit (La,Lc,d002) in coals collected from Henan and Shanxi Provinces,XRD patterns of coal were collected in a step-scan mode (0.1 °/step) over an angular range of 2-90° (2θ),allowing 8 s at each step.The structure of the crystallite unit was determined from the Scherrer equation and peak parameters deduced from whole pattern fitting.The results show that the structure of the crystallite unit in coal is mainly controlled by the coal rank.As the coal rank increases the average diameter of a coal crystallite unit (La) increases,the interlayer spacing (d002) decreases slightly,and the average height of a coal crystallite unit (Lc) increases at first but then decreases.A new diffraction peak from the crystallite unit in coal was found at a low scattering angle in the XRD pattern (2-10°).This suggests a structure with an inter-layer spacing from 1.9 to 2.8 nm exists in coal crystallites.

  13. A X-Ray Diffraction Study of the Structure of Fluid Argon.

    Science.gov (United States)

    Yan, Kam-Leung

    X-ray diffraction patterns of liquid argon were measured and analyzed at six thermodynamic states, all above the critical pressure. These states were on the isotherms T = 105.4K ((rho) = 1.43, 1.36, & 1.30 g/cm('3)) and T = 152.0K ((rho) = 1.30, 1.15, & 1.00 g/cm('3)), with pressures between 70 and 765 kg/cm('2). Samples of fluid argon confined in a beryllium cell were irradiated by monochromatized Mo x-radiation. The scattered intensities were detected with a NaI scintillation counter using step-scanning technique. A total resolution of 0.06(DEGREES) in the scattering plane allowed the scanning process to be performed in uniform step-increments of 0.125(DEGREES). Cooling of the Be cell was accomplished with a two-stage N(,2)-He cooling system. Static structure factors S(k) were obtained from the diffraction data. Refinement of these factors and determination of the radial distribution function g(r) were performed by iterative Fourier analysis. The efficacy of this method was exemplified by the overall improvement in the general form as well as the fine details of both functions. The principal features in S(k) and g(r) were located below k = 9 (ANGSTROM)('-1) and r = 16 (ANGSTROM), respectively. The first three maxima in S(k) were approximately at 1.98, 3.66, and 5.28 (ANGSTROM)('-1), respectively, and their respective averaged heights were 2.19, 1.23, and 1.07. In g(r), the positions of the first three coordinate shells were consistently at 3.37, 7.11, and 10.31 (ANGSTROM), respectively; their respective averaged magnitudes were 2.41, 1.20, and 1.07. Both functions were examined for their response to variations of (rho) and T. The main structures in both functions were found to be strongly dependent of the bulk density of the fluid, and relatively insensitive to temperature changes. g(r) for the state of (rho) = 1.43 g/cm('3) presently studied was compared with the results of computer simulation studies of Lennard-Jones fluids (Verlet 1968). The excellent overall

  14. Coherent x-ray diffraction imaging of photo-induced structural changes in BiFeO3 nanocrystals

    Science.gov (United States)

    Newton, Marcus C.; Parsons, Aaron; Wagner, Ulrich; Rau, Christoph

    2016-09-01

    Multiferroic materials that exhibit coupling between ferroelectric and magnetic properties are of considerable utility for technological applications and are also interesting from a fundamental standpoint. When reduced to the nanoscale, multiferroic materials often display additional functionality that is dominated by interfacial and confinement effects. Bismuth ferrite (BiFeO3) is one such material with room temperature anti-ferromagnetic and ferroelectric ordering. Optical excitation of BiFeO3 crystals results in an elastic structural deformation of the lattice with a fast response on the pico-second time scale. Here we report on dynamic measurements to investigate the structural properties of BiFeO3 nanoscale crystals using laser excitation and three-dimensional Bragg coherent x-ray diffraction imaging. Tensile strain beyond 8 × {10}-2 was observed predominantly at the surface of the nanoscale crystal as evidenced in the reconstructed phase information and was correlated to photo-induced lattice deformation.

  15. Crystal structure of trirubidium citrate monohydrate from laboratory X-ray powder diffraction data and DFT comparison

    Science.gov (United States)

    Kaduk, James A.

    2017-01-01

    The crystal structure of the title compound, 3Rb+·C6H5O7 3−·H2O, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The hy­droxy group participates in an intra­molecular hydrogen bond to the deprotonated central carboxyl­ate group with graph-set motif S(5). The water mol­ecule acts as a hydrogen-bond donor to both terminal and central carboxyl­ate O atoms. The three independent rubidium cations are seven-, six- and six-coordinate, with bond-valence sums of 0.84, 1.02, and 0.95, respectively. In the extended structure, their polyhedra share edges and corners to form a three-dimensional network. The hydro­phobic methyl­ene groups occupy channels along the b axis. PMID:28217348

  16. Diffraction anomalous near-edge structure in ordered GaInP

    Science.gov (United States)

    Alagna, L.; Prosperi, T.; Turchini, S.; Ferrari, C.; Francesio, L.; Franzosi, P.

    1998-04-01

    We report the diffraction anomalous near-edge structure (DANES) of a nominally lattice matched GaxIn1-xP/GaAs (x=0.51) heteroepitaxial layer, grown by metal organic chemical vapor deposition, which shows long range ordering in the cationic sublattice along the direction. DANES spectra, originating from the 004 reflections of the substrate and of the epi-layer and that from the "forbidden" -5/2 5/2 -5/2 reflection of the superstructure, have been recorded at the Ga K edge. A full theoretical simulation, based on the kinematic formalism, largely agrees with the experimental data.

  17. Disordered crystal structure of pentamethylcyclopentadienylsodium as seen by high-resolution X-ray powder diffraction.

    Science.gov (United States)

    Tedesco, C; Dinnebier, R E; Olbrich, F; van Smaalen, S

    2001-10-01

    The crystal structure of pentamethylcyclopentadienylsodium, [NaC10H15] (NaCp*), has been determined from high-resolution X-ray powder diffraction. The compound crystallizes in space group Cmcm with lattice parameters a = 4.61030 (3), b = 16.4621 (3), c = 14.6751 (2) A, V = 1113.77 (4) A(3) (Z = 4). NaCp* forms polymeric multidecker chains along the a axis. The Rietveld refinement (R(p) = 0.050 and R(F) = 0.163) shows that the Cp* moieties occupy, with disorder, two different orientations rotated away from the eclipsed conformation by +/-13.8 degrees.

  18. The Crystal Structure of Thorium and Zirconium Dihydrides by X-ray and Neutron Diffraction

    Science.gov (United States)

    Rundle, R.E.; Shull, C.G.; Wollan, E.O.

    1951-04-20

    Thorium forms a tetragonal lower hydride of composition ThH{sub 2}. The hydrides ThH{sub 2}, ThD{sub 2}, and ZrD{sub 2} have been studied by neutron diffraction in order that hydrogen positions could be determined. The hydrides are isomorphous, and have a deformed fluorite structure. Metal-hydrogen distances in thorium hydride are unusually large, as in UH{sub 3}. Thorium and zirconium scattering amplitudes and a revised scattering amplitude for deuterium are reported.

  19. A neutron-diffraction study of the effect of hydration on stratum corneum structure

    Energy Technology Data Exchange (ETDEWEB)

    Charalambopoulou, G.C.; Steriotis, T.A.; Stefanopoulos, K.L.; Stubos, A.K. [NCSR ' Demokritos' , 15310 Agia Paraskevi Attikis (Greece); Hauss, T. [Hahn-Meitner Institut, Glienicker Strasse 100, 14109 Berlin (Germany)

    2002-07-01

    The primary barrier to transdermal diffusion resides in the stratum corneum (SC), the thin outermost layer of the skin. The SC hydration state is one of the most important factors that determine the rate of percutaneous permeability. Despite its great importance, the actual mechanism of water-SC interaction is yet unresolved. In the present work we employ the membrane neutron diffraction method, aiming to reveal structural details of porcine SC and ultimately enable the localization of water molecules in the two phases of the tissue. (orig.)

  20. Time-Resolved Soft X-ray Diffraction Reveals Transient Structural Distortions of Ternary Liquid Crystals

    Directory of Open Access Journals (Sweden)

    Klaus Mann

    2009-11-01

    Full Text Available Home-based soft X-ray time-resolved scattering experiments with nanosecond time resolution (10 ns and nanometer spatial resolution were carried out at a table top soft X-ray plasma source (2.2–5.2 nm. The investigated system was the lyotropic liquid crystal C16E7/paraffin/glycerol/formamide/IR 5. Usually, major changes in physical, chemical, and/or optical properties of the sample occur as a result of structural changes and shrinking morphology. Here, these effects occur as a consequence of the energy absorption in the sample upon optical laser excitation in the IR regime. The liquid crystal shows changes in the structural response within few hundred nanoseconds showing a time decay of 182 ns. A decrease of the Bragg peak diffracted intensity of 30% and a coherent macroscopic movement of the Bragg reflection are found as a response to the optical pump. The Bragg reflection movement is established to be isotropic and diffusion controlled (1 μs. Structural processes are analyzed in the Patterson analysis framework of the time-varying diffraction peaks revealing that the inter-lamellar distance increases by 2.7 Å resulting in an elongation of the coherently expanding lamella crystallite. The present studies emphasize the possibility of applying TR-SXRD techniques for studying the mechanical dynamics of nanosystems.

  1. Time-resolved soft X-ray diffraction reveals transient structural distortions of ternary liquid crystals.

    Science.gov (United States)

    Quevedo, Wilson; Peth, Christian; Busse, Gerhard; Scholz, Mirko; Mann, Klaus; Techert, Simone

    2009-11-04

    Home-based soft X-ray time-resolved scattering experiments with nanosecond time resolution (10 ns) and nanometer spatial resolution were carried out at a table top soft X-ray plasma source (2.2-5.2 nm). The investigated system was the lyotropic liquid crystal C(16)E(7)/paraffin/glycerol/formamide/IR 5. Usually, major changes in physical, chemical, and/or optical properties of the sample occur as a result of structural changes and shrinking morphology. Here, these effects occur as a consequence of the energy absorption in the sample upon optical laser excitation in the IR regime. The liquid crystal shows changes in the structural response within few hundred nanoseconds showing a time decay of 182 ns. A decrease of the Bragg peak diffracted intensity of 30% and a coherent macroscopic movement of the Bragg reflection are found as a response to the optical pump. The Bragg reflection movement is established to be isotropic and diffusion controlled (1 micros). Structural processes are analyzed in the Patterson analysis framework of the time-varying diffraction peaks revealing that the inter-lamellar distance increases by 2.7 A resulting in an elongation of the coherently expanding lamella crystallite. The present studies emphasize the possibility of applying TR-SXRD techniques for studying the mechanical dynamics of nanosystems.

  2. X-RAY POWDER DIFFRACTION DATA AND STRUCTURAL REFINEMENT OF Er3Co6Sn5

    Institute of Scientific and Technical Information of China (English)

    1999-01-01

    The compound Er3Co6Sn5 has been studied by means of X-ray powder diffraction technique and refined by Rietveld method. The compound Er3Co6Sn5 has an orthorhombic Dy3Co6Sn5-type structure,space group Immm (No. 71), Z = 2 and Dx = 9.465g/cm3. At room temperature, the lattice constants are a =4.2966(4)A, b = 12.289 7(9)A, c = 9.6271(6)A. The Rietveld structural refinement was performed and led to Rwp = 0.196 and Rp=0.153. The figure of merit FN for the X-ray powder diffraction data is F30 = 34.7 (0.0090, 96). The present structural refinement supports that Er(1), Er(2), Co(1), Co(2), Sn (1) and Sn(2) atoms occupy the 2 a, 4 g, 4j, 8 l, 2 c and 8 l positions, respectively.

  3. Structure of molten CaSiO3: neutron diffraction isotope substitution with aerodynamic levitation and molecular dynamics study.

    Science.gov (United States)

    Skinner, L B; Benmore, C J; Weber, J K R; Tumber, S; Lazareva, L; Neuefeind, J; Santodonato, L; Du, J; Parise, J B

    2012-11-15

    We have performed neutron diffraction isotopic substitution experiments on aerodynamically levitated droplets of CaSiO(3), to directly extract intermediate and local structural information on the Ca environment. The results show a substantial broadening of the first Ca-O peak in the pair distribution function of the melt compared to the glass, which comprises primarily of 6- and 7-fold coordinated Ca-polyhedra. The broadening can be explained by a redistribution of Ca-O bond lengths, especially toward longer distances in the liquid. The first order neutron difference function provides a test of recent molecular dynamics simulations and supports the MD model which contains short chains or channels of edge shared Ca-octahedra in the liquid state. It is suggested that the polymerization of Ca-polyhedra is responsible for the fragile viscosity behavior of the melt and the glass forming ability in CaSiO(3).

  4. The structure of molten CaSiO3: A neutron diffraction isotope substitution and aerodynamic levitation study.

    Energy Technology Data Exchange (ETDEWEB)

    Skinner, Lawrie [State University of New York, Stony Brook; Benmore, Chris J [Argonne National Laboratory (ANL); Weber, Richard [Argonne National Laboratory (ANL); Santodonato, Louis J [ORNL; Tumber, Sonia [Materials Development, Inc., Evanston, IL; Neuefeind, Joerg C [ORNL; Lazareva, Lena [State University of New York, Stony Brook; Du, Jincheng [University of North Texas; Parise, John B [Stony Brook University (SUNY)

    2012-01-01

    We have performed neutron diffraction isotopic substitution experiments on aerodynamically levitated droplets of CaSiO3, to directly extract intermediate and local structural information on the Ca environment. The results show a substantial broadening of the Ca-O peak in the pair distribution function of the melt compared to the glass, which comprises primarily of 6- and 7-fold coordinated Ca-polyhedra. The broadening can be explained by a re-distribution of Ca-O bond lengths, especially towards longer distances in the liquid. The first order neutron difference function provides a rigorous test of recent molecular dynamics simulations and supports the model of the presence of short chains or channels of edge shared Ca-octahedra in the liquid state. It is suggested that the polymerization of Ca-polyhedra is responsible for the fragile viscosity behavior of the melt and the glass forming ability in CaSiO3.

  5. Subtleties in crystal structure solution from powder diffraction data using simulated annealing: ranitidine hydrochloride.

    Science.gov (United States)

    Huq, Ashfia; Stephens, P W

    2003-02-01

    Recent advances in crystallographic computing and availability of high-resolution diffraction data have made it relatively easy to solve crystal structures from powders that would have traditionally required single crystal samples. The success of direct space methods depends heavily on starting with an accurate molecular model. In this paper we address the applicability of using these methods in finding subtleties such as disorder in the molecular conformation that might not be known a priori. We use ranitidine HCl as our test sample as it is known to have a conformational disorder from single crystal structural work. We redetermine the structure from powder data using simulated annealing and show that the conformational disorder is clearly revealed by this method.

  6. Neutron diffraction studies of the low-temperature magnetic structure of hexagonal FeGe

    DEFF Research Database (Denmark)

    Bernhard, J.; Lebech, Bente; Beckman, O.

    1984-01-01

    The magnetic structure of the hexagonal polymorph of FeGe has been investigated by means of neutron diffraction on single crystals at low temperature and for magnetic fields applied perpendicular to the c axis. Between 410 and approximately 55K the magnetic structure is collinear c......-axis antiferromagnetic. Below approximately 55K the structure changes to c-axis double-cone antiferromagnetic with an inter-layer turn angle for the basal-plane moment component of 194.4 degrees , independent of temperature and applied field. The cone half-angle increases with decreasing temperature to approximately 14...... degrees at 4.2K, but its temperature dependence shows a pronounced kink at 30K, indicating a phase change at this temperature. At 4.2K the authors observe an anomalous decrease of the basal-plane moment component at a critical field (B perpendicular to c) of 1.4 T. As the temperature is increased...

  7. Development of lamellar structures in natural waxes - an electron diffraction investigation

    Energy Technology Data Exchange (ETDEWEB)

    Dorset, Douglas L. [Electron Diffraction Department, Hauptman-Woodward Medical Research Institute, Inc., Buffalo, NY (United States)

    1999-06-07

    When they are recrystallized from the melt, natural plant or insect waxes tend to form solid phases with a nematic-like structure (i.e. a parallel array of polymethylene chains with little or no aggregation of the molecules into distinct layers). An electron diffraction study of carnauba wax and two types of beeswax has shown that the degree of molecular organization into lamellar structures can be enhanced by annealing in the presence of benzoic acid, which also acts as an epitaxial substrate. Nevertheless, the resultant layer structure in the annealed solid is not the same as that found for paraffin wax fractions refined from petroleum. Probably because of a small but significant fraction of a very long chain ingredient, the lamellar separation is incomplete, incorporating a number of 'bridging molecules' that span the nascent lamellar interface.The same phenomenon has been described recently for a low molecular weight polyethylene. (author)

  8. Magnetic structures of R(Cu, Ni)2 compounds (R = heavy rare earth) studied by neutron diffraction

    Science.gov (United States)

    Smetana, Z.; Šíma, V.

    1985-11-01

    Magnetics structures of powdered orthorhombic R(Cu, Ni)2 compounds (R = heavy rare earth) determined by neutron diffraction are described. The influence of magnetocrystalline anisotropy and exchange interactions on the type of magnetic ordering is discussed.

  9. Neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Heger, G. [Rheinisch-Westfaelische Technische Hochschule Aachen, Inst. fuer Kristallographie, Aachen (Germany)

    1996-12-31

    X-ray diffraction using conventional laboratory equipment and/or synchrotron installations is the most important method for structure analyses. The purpose of this paper is to discuss special cases, for which, in addition to this indispensable part, neutrons are required to solve structural problems. Even though the huge intensity of modern synchrotron sources allows in principle the study of magnetic X-ray scattering the investigation of magnetic structures is still one of the most important applications of neutron diffraction. (author) 15 figs., 1 tab., 10 refs.

  10. Change in the magnetic structure of (Bi,Sm)FeO{sub 3} thin films at the morphotropic phase boundary probed by neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Maruyama, Shingo; Anbusathaiah, Varatharajan; Takeuchi, Ichiro [Department of Materials Science and Engineering, University of Maryland, College Park, Maryland 20742 (United States); Fennell, Amy [Paul Scherrer Institut, 5232 Villigen PSI (Switzerland); Enderle, Mechthild [Institut Laue Langevin, BP 156, 38042 Grenoble (France); Ratcliff, William D., E-mail: william.ratcliff@nist.gov [NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States)

    2014-11-01

    We report on the evolution of the magnetic structure of BiFeO{sub 3} thin films grown on SrTiO{sub 3} substrates as a function of Sm doping. We determined the magnetic structure using neutron diffraction. We found that as Sm increases, the magnetic structure evolves from a cycloid to a G-type antiferromagnet at the morphotropic phase boundary, where there is a large piezoelectric response due to an electric-field induced structural transition. The occurrence of the magnetic structural transition at the morphotropic phase boundary offers another route towards room temperature multiferroic devices.

  11. Change in the magnetic structure of (Bi,SmFeO3 thin films at the morphotropic phase boundary probed by neutron diffraction

    Directory of Open Access Journals (Sweden)

    Shingo Maruyama

    2014-11-01

    Full Text Available We report on the evolution of the magnetic structure of BiFeO3 thin films grown on SrTiO3 substrates as a function of Sm doping. We determined the magnetic structure using neutron diffraction. We found that as Sm increases, the magnetic structure evolves from a cycloid to a G-type antiferromagnet at the morphotropic phase boundary, where there is a large piezoelectric response due to an electric-field induced structural transition. The occurrence of the magnetic structural transition at the morphotropic phase boundary offers another route towards room temperature multiferroic devices.

  12. Taking X-ray Diffraction to the Limit: Macromolecular Structures from Femtosecond X-ray Pulses and Diffraction Microscopy of Cells with Synchrotron Radiation

    Energy Technology Data Exchange (ETDEWEB)

    Chapman, H N; Miao, J; Kirz, J; Sayre, D; Hodgson, K O

    2003-10-01

    The methodology of X-ray crystallography has recently been successfully extended to the structure determination of non-crystalline specimens. The phase problem was solved by using the oversampling method, which takes advantage of ''continuous'' diffraction pattern from non-crystalline specimens. Here we review the principle of this newly developed technique and discuss the ongoing experiments of imaging non-periodic objects, like cells and cellular structures using coherent and bright X-rays from the 3rd generation synchrotron radiation. In the longer run, the technique may be applied to image single biomolecules by using the anticipated X-ray free electron lasers. Computer simulations have so far demonstrated two important steps: (1) by using an extremely intense femtosecond X-ray pulse, a diffraction pattern can be recorded from a macromolecule before radiation damage manifests itself, and (2) the phase information can be ab initio retrieved from a set of calculated noisy diffraction patterns of single protein molecules.

  13. Reconstruction of two-dimensional molecular structure with laser-induced electron diffraction from laser-aligned polyatomic molecules

    Science.gov (United States)

    Yu, Chao; Wei, Hui; Wang, Xu; Le, Anh-Thu; Lu, Ruifeng; Lin, C. D.

    2015-01-01

    Imaging the transient process of molecules has been a basic way to investigate photochemical reactions and dynamics. Based on laser-induced electron diffraction and partial one-dimensional molecular alignment, here we provide two effective methods for reconstructing two-dimensional structure of polyatomic molecules. We demonstrate that electron diffraction images in both scattering angles and broadband energy can be utilized to retrieve complementary structure information, including positions of light atoms. With picometre spatial resolution and the inherent femtosecond temporal resolution of lasers, laser-induced electron diffraction method offers significant opportunities for probing atomic motion in a large molecule in a typical pump-probe measurement. PMID:26503116

  14. Investigation of Peak Separation for X-ray Diffraction Profiles of Spinodal Decomposition by a Kind of Optimized Voigt Function

    Institute of Scientific and Technical Information of China (English)

    Liuding WANG; Junqiang ZHOU; Quanxi CAO; Zhao CHEN

    2003-01-01

    The intensity and position of sidebands (satellites) on both sides of main diffraction peak in a great number of X-ray diffraction profiles of alloys always change with progress of aging. The sidebands position is determined by a newly optimized Voigt function in present investigation. Furthermore, for Cu-4 wt pct Ti alloy aged at 400℃ for 720 min and 1080 min, after introducing the weight factor of above two satellites intensity, the relative error between the fitting curves and X-ray diffraction profiles is less than 0.185%, which is more precise than the previously calculating result.

  15. Analysis of macro and micro residual stresses in functionally graded materials by diffraction methods

    CERN Document Server

    Dantz, D; Reimers, W

    1999-01-01

    The residual stress state in microwave sintered metal-ceramic functionally graded materials (FGM) consisting of 8Y-ZrO/sub 2//Ni and 8Y-ZrO/sub 2//NiCr8020, respectively, was analysed by non- destructive diffraction methods. In $9 order to get knowledge of the complete residual stress state in the near surface region as well as in the interior of the material, complementary methods were applied. Whereas the surface was characterised by X-ray techniques using $9 conventional sources, the stresses within the bulk of the material were investigated by means of high energy synchrotron radiation. The stress state was found to obey the differences in the coefficients of thermal expansion $9 (micro-stresses) on the one hand and the inhomogeneous cooling conditions (macrostresses) on the other hand. (7 refs).

  16. Magnetic Structure of Goethite α-FeOOH: A Neutron Diffraction Study

    Science.gov (United States)

    Zepeda-Alarcon, E.; Nakotte, H.; Vogel, S. C.; Wenk, H.

    2013-12-01

    Goethite (α-FeOOH) is found in diverse natural ecosystems, it is by far the most common oxyhydroxide in terrestrial soils, sediments and clays and an important mineral in the biogeochemical cycle of iron at the Earth's surface. Neutron diffraction studies have found that the iron magnetic moments are collinear in a two sublattice antiferromagnetic structure, aligned parallel to the c axis in space group Pbnm (Forsyth et. al. 1968). However, goethite shows superparamagnetic behavior and also a weak ferromagnetic component that has been attributed to the presence of lattice distortions. It is thought that these changes in magnetic ordering could be due to a 13° canting of the magnetic moment with respect to the c-axis, which enables the flipping of the spins due to small perturbations in the lattice (Coey et. al. 1995). In this study we used neutron diffraction at HIPPO and NPDF beamlines at LANSCE of Los Alamos National Laboratory on a powder of natural goethite provided by A. Gualtieri. The nuclear and magnetic structures were determined by means of a Rietveld refinement with GSAS and it was found that the spins of the iron atoms are aligned parallel to the c-axis, with no evidence of spin canting. The net magnetic moment is lower than what has previously been found. These results provide further insight into the magnetic ordering of this mineral and can be important in understanding the physical processes responsible for goethite's intriguing magnetic behavior.

  17. Crystal and magnetic structures of Cr1/3NbSe2 from neutron diffraction

    Science.gov (United States)

    Gubkin, A. F.; Proskurina, E. P.; Kousaka, Y.; Sherokalova, E. M.; Selezneva, N. V.; Miao, P.; Lee, S.; Zhang, J.; Ishikawa, Y.; Torii, S.; Kamiyama, T.; Campo, J.; Akimitsu, J.; Baranov, N. V.

    2016-01-01

    Neutron diffraction measurements of the Cr intercalated niobium diselenide Cr1/3NbSe2 together with magnetization measurements have revealed that this compound exhibits ferromagnetic ordering below TC = 96 K unlike a chiral helimagnetic order observed in the sulfide compound Cr1/3NbS2. As derived from neutron diffraction data, the Cr magnetic moments μCr = 2.83 ± 0.03 μB in Cr1/3NbSe2 are aligned within basal plane. The discrepancy in the magnetic states of Cr1/3NbS2 and Cr1/3NbSe2 is ascribed to the difference in the preferential site occupation of Cr ions in crystal lattices. In Cr1/3NbSe2, the Cr ions are predominantly distributed over 2b Wyckoff site, which determines a centrosymmetric character of the crystal structure unlike Cr1/3NbS2, where the Cr ions are mainly located in 2c position and the crystal structure is non-centrosymmetric.

  18. Magnetic structure study of antiferromagnet NpPtGa{sub 5} by neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Jonen, S. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Naka, Ibaraki 319-1195 (Japan)], E-mail: jonen.shintaro@jaea.go.jp; Metoki, N. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Naka, Ibaraki 319-1195 (Japan); Department of Physics, Tohoku University, Sendai 980-8578 (Japan); Yamamoto, E. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Naka, Ibaraki 319-1195 (Japan); Homma, Y.; Aoki, D. [Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Shiokawa, Y. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Naka, Ibaraki 319-1195 (Japan); Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Onuki, Y. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Naka, Ibaraki 319-1195 (Japan); Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043 (Japan)

    2008-01-10

    The magnetic structure of NpPtGa{sub 5}was investigated by neutron diffraction. NpPtGa{sub 5} exhibits an A-type antiferromagnetic structure with propagation vector q{sup {yields}}=(0,0,1/2) below T{sub N}=26 K. The estimated Np magnetic moment is 0.38(5) {mu}{sub B}, and it is oriented parallel to the <100> direction. This small moment would be consistent with the large {gamma}=123 mJ/(K{sup 2} mol), indicative of the heavy fermion nature. The field-induced anomaly in the magnetic susceptibility is clarified to be a signature for an antiferromagnetic domain change between multi-domains to single-domain states.

  19. Magnetic structure of Pr6Fe13Ge studied by Mossbauer effect and neutron diffraction

    Institute of Scientific and Technical Information of China (English)

    王芳卫; 张泮霖; 严启伟; 宫华扬

    2000-01-01

    Magnetic structure of Pr6Fe13Ge at room temperature has been investigated by magnetic measurement, Mossbauer effect and neutron diffraction. Magnetic atoms are closely packed up and down the mirror planes at z = 0 and 1/2 and separated by the non-magnetic atoms located on the planes at z= 1/4 and 3/4, which constructs an M/NM/M sandwich structure (M: magnetic, NM: non-magnetic). The intralayer magnetic moments couple ferromagnetically and are out of ab plane at a small angle so as to form a component along c-axis. The interlayer coupling is antiferromagnetic for the ab component while ferromagnetic for the c component.

  20. Structural instability of EuTiO3 from X-ray powder diffraction

    Science.gov (United States)

    Köhler, J.; Dinnebier, R.; Bussmann-Holder, A.

    2012-11-01

    We have recently predicted and subsequently verified experimentally by specific heat measurements that EuTiO3 undergoes a structural phase transition at elevated temperature T S = 282 K. The origin of the phase transition has been attributed to the softening of a transverse acoustic mode stemming from an oxygen octahedral rotation analogous to SrTiO3. Here we demonstrate that the theoretical interpretation is correct by using high-resolution laboratory X-ray powder diffraction which evidences a cubic to tetragonal phase transition in EuTiO3. The room temperature structure could be refined in ? with a = 3.9082(2) Å and at 100 K the refinement in the tetragonal space group ? resulted in a = 5.5192(2) and c = 7.8164(8) Å.

  1. Structure of Plastic Crystalline Succinonitrile: High-Resolution in situ Powder Diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Hore, S.; Dinnebier, R; Wen, W; Hanson, J; Maier, J

    2009-01-01

    The temperature dependent (150-290 K) crystal structure of the low-temperature -phase, and high temperature -phase, of succinonitrile has been determined by high resolution in situ powder diffraction. The -phase has a monoclinic unit cell that contains four gauche molecules and belongs to the P21/a space group. The crystal undergoes a reversible first-order phase transition at 233 K into the high temperature -phase. The lattice parameters increase with temperature and the phase transition leads to an abrupt 6.7 % increase in volume. The -phase crystallizes into a bcc-structure that belongs to the space group. The high temperature phase; however, is a highly disordered plastic crystal at room temperature that contains both gauche and trans molecules. The non-linearity in the overall isotropic temperature-factor indicates other possible phase transitions in the temperature range of 233-250 K

  2. Neutron diffraction stress determination in W-laminates for structural divertor applications

    Directory of Open Access Journals (Sweden)

    R. Coppola

    2015-07-01

    Full Text Available Neutron diffraction measurements have been carried out to develop a non-destructive experimental tool for characterizing the crystallographic structure and the internal stress field in W foil laminates for structural divertor applications in future fusion reactors. The model sample selected for this study had been prepared by brazing, at 1085 °C, 13 W foils with 12 Cu foils. A complete strain distribution measurement through the brazed multilayered specimen and determination of the corresponding stresses has been obtained, assuming zero stress in the through-thickness direction. The average stress determined from the technique across the specimen (over both ‘phases’ of W and Cu is close to zero at −17 ± 32 MPa, in accordance with the expectations.

  3. High resolution electron diffraction analysis of structural changes associated with the photocycle of bacteriorhodopsin

    Energy Technology Data Exchange (ETDEWEB)

    Han, B. -G. [Lawrence Berkeley Lab., CA (United States). Life Sciences Div.; Univ. of California, Berkeley, CA (United States). Dept. of Biophysics

    1994-04-01

    Changes in protein structure that occur during the formation of the M photointermediate of bacteriorhodopsin can be directly visualized by electron diffraction techniques. Samples containing a high percentage of the M intermediate were trapped by rapidly cooling the crystals with liquid nitrogen following illumination with filtered green light at 240K and 260K respectively. Difference Fourier projection maps for M minus bR at two temperatures and for M{sub 260K} minus M{sub 240K} are presented. While it is likely that a unique M-substate is trapped when illuminated at 260K produces a mixture of the M{sub 240K} substate and a second M-substate which may have a protein structure similar to the N-intermediate. The diffraction data clearly show that statistically significant structural changes occur upon formation of the M{sub 240K} specimen and then further upon formation of the second substate which is present in the mixture that is produced at 260K. A preliminary 3-D difference map, based on data collected with samples tilted up to 30{degree}, has been constructed at a resolution of 3.5{angstrom} parallel to the membrane plane and a resolution of 8.5{angstrom} perpendicular to the membrane. The data have been analyzed by a number of different criteria to ensure that the differences seen reflect real conformation changes at a level which is significantly above the noise in the map. Furthermore, a comparison of the positions of specific backbone and side-chain groups relative to significant difference peaks suggests that it will be necessary to further refine the atomic resolution model before it will be possible to interpret the changes in chemical structure that occur in the protein at this stage of the photocycle.

  4. Structure functions at large x

    CERN Document Server

    Zhang, Z

    2002-01-01

    Structure function data together with other measurements from fixed-target deep inelastic scattering and hadron-hadron collider experiments which contribute to our knowledge of the parton density functions are reviewed. The inclusive cross-section measurements of neutral and charged current interactions at HERA are presented and their impact on the parton density functions is discussed. Future prospects for an improved knowledge of the parton density functions at large x are briefly mentioned.

  5. Application of in situ diffraction in high-throughput structure determination platforms.

    Science.gov (United States)

    Aller, Pierre; Sanchez-Weatherby, Juan; Foadi, James; Winter, Graeme; Lobley, Carina M C; Axford, Danny; Ashton, Alun W; Bellini, Domenico; Brandao-Neto, Jose; Culurgioni, Simone; Douangamath, Alice; Duman, Ramona; Evans, Gwyndaf; Fisher, Stuart; Flaig, Ralf; Hall, David R; Lukacik, Petra; Mazzorana, Marco; McAuley, Katherine E; Mykhaylyk, Vitaliy; Owen, Robin L; Paterson, Neil G; Romano, Pierpaolo; Sandy, James; Sorensen, Thomas; von Delft, Frank; Wagner, Armin; Warren, Anna; Williams, Mark; Stuart, David I; Walsh, Martin A

    2015-01-01

    Macromolecular crystallography (MX) is the most powerful technique available to structural biologists to visualize in atomic detail the macromolecular machinery of the cell. Since the emergence of structural genomics initiatives, significant advances have been made in all key steps of the structure determination process. In particular, third-generation synchrotron sources and the application of highly automated approaches to data acquisition and analysis at these facilities have been the major factors in the rate of increase of macromolecular structures determined annually. A plethora of tools are now available to users of synchrotron beamlines to enable rapid and efficient evaluation of samples, collection of the best data, and in favorable cases structure solution in near real time. Here, we provide a short overview of the emerging use of collecting X-ray diffraction data directly from the crystallization experiment. These in situ experiments are now routinely available to users at a number of synchrotron MX beamlines. A practical guide to the use of the method on the MX suite of beamlines at Diamond Light Source is given.

  6. Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison

    Energy Technology Data Exchange (ETDEWEB)

    Rammohan, Alagappa; Kaduk, James A.

    2017-01-27

    The crystal structure of pentasodium hydrogen dicitrate, Na5H(C6H5O7)2, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Each of the two independent citrate anions is joined into a dimer by very strong centrosymmetric O—H...O hydrogen bonds, with O...O distances of 2.419 and 2.409 Å. Four octahedrally coordinated Na+ions share edges to form open layers parallel to theabplane. A fifth Na+ion in trigonal–bipyramidal coordination shares faces with NaO6octahedra on both sides of these layers.

  7. Crystal structure of dirubidium hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison.

    Science.gov (United States)

    Rammohan, Alagappa; Kaduk, James A

    2017-01-01

    The crystal structure of dirubidium hydrogen citrate, 2Rb(+)·HC6H5O7(2-), has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The un-ionized carb-oxy-lic acid group forms helical chains of very strong hydrogen bonds (O⋯O ∼ 2.42 Å) along the b axis. The hy-droxy group participates in a chain of intra- and inter-molecular hydrogen bonds along the c axis. These hydrogen bonds result in corrugated hydrogen-bonded layers in the bc plane. The Rb(+) cations are six-coordinate, and share edges and corners to form layers in the ab plane. The inter-layer contacts are composed of the hydro-phobic methyl-ene groups.

  8. Crystal structure of caesium di-hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison.

    Science.gov (United States)

    Rammohan, Alagappa; Kaduk, James A

    2017-02-01

    The crystal structure of caesium di-hydrogen citrate, Cs(+)·H2C6H5O7(-), has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The coordination polyhedra of the nine-coordinate Cs(+) cations share edges to form chains along the a-axis. These chains are linked by corners along the c-axis. The un-ionized carb-oxy-lic acid groups form two different types of hydrogen bonds; one forms a helical chain along the c-axis, and the other is discrete. The hy-droxy group participates in both intra- and inter-molecular hydrogen bonds.

  9. Crystal structure of penta­sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison

    Science.gov (United States)

    Kaduk, James A.

    2017-01-01

    The crystal structure of penta­sodium hydrogen dicitrate, Na5H(C6H5O7)2, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Each of the two independent citrate anions is joined into a dimer by very strong centrosymmetric O—H⋯O hydrogen bonds, with O⋯O distances of 2.419 and 2.409 Å. Four octa­hedrally coordinated Na+ ions share edges to form open layers parallel to the ab plane. A fifth Na+ ion in trigonal–bipyramidal coordination shares faces with NaO6 octahedra on both sides of these layers. PMID:28217360

  10. Structural analysis of organic films by electron diffraction at high and low energy

    Science.gov (United States)

    Stevens, Michael Richard

    This dissertation concerns the importance of electron diffraction as a structural tool in the analysis of organic crystalline materials, focusing on those specimens for which X-ray analysis is insufficient. It extends the range of knowledge needed for solving common problems that occur in such analysis: sample preparation, damage processes, extraction of crystallographic phases, and specimen irregularities. This research reports the first direct measurement of electron beam damage in transmission for beam energies below the carbon-K edge and in part extends the research of Howie, Isaacson, Fryer, and others. Here, it is confirmed that a correlation exists between the carbon-K shell ionization and the damage cross section by direct measurement of spot fading in transmission at beam energies ranging from 200eV to 1000eV. The threshold in damage was directly measured confirming the hypothesis linking K shell ionization to damage in the aromatic specimens; however, for the aliphatic specimens, the threshold effects were not as significant, indicating the importance of other damage processes which are explained. Calculations based on the experimental data show a region of beam energy which may be utilized to image single molecules, in contradiction to previous theory. Utilizing energy filtering, Kohler mode, cryo-microscopy, and standard low-dose techniques, the structures of two organic specimens which could not be solved by X-ray are solved by electron diffraction. These specimens exhibited high sensitivity to the electron beam and were thought good candidates for the project. The first is a Diacetylene polymer 1,2 bis (10,12 tricosadiynoyl)-sn-glycero-3phosphocholine (DC89PC) with a large unit cell, here only a partial structure solution was possible by Direct Methods (DM) phasing and chemical modeling. The full solution will require new sample preparation techniques. Film bending was observed directly, and the resulting effects to the diffraction data are explained

  11. Molecular structure and nicotinic activity of arecoline. A gas electron diffraction study combined with theoretical calculations

    Science.gov (United States)

    Takeshima, Tsuguhide; Takeuchi, Hiroshi; Egawa, Toru; Konaka, Shigehiro

    2005-01-01

    The molecular structure of arecoline (methyl 1,2,5,6-tetrahydro-1-methylnicotinate, ? has been determined by gas electron diffraction. Diffraction patterns were taken at about 370 K. Structural constraints for the data analysis were obtained from MP2/6-31G** calculations. Vibrational mean amplitudes and shrinkage corrections were calculated from the force constants obtained from the gas-phase vibrational frequencies and the B3LYP/6-31G** calculations. The electron diffraction data were well reproduced by assuming the mixture of four conformers. The determined structural parameters ( rg (Å) and ∠ (°)) for the main conformer with 3 σ in parentheses are as follows: =1.456(4); rg(N-C methyl)=1.451 (d.p.); rg(C dbnd6 C)=1.339(9); =1.512(3); rg(O-C methyl)=1.434(5); rg(C(O)-O)=1.355 (d.p.); rg(C dbnd6 O)=1.209(4); the out-of-plane angle of the methyl group=50.3(23); ∠C ringN ringC ring=112.8(30); ∠N ringC ringC ring(H 2)=110.5(16); =118.4(5); ∠C dbnd6 CC(O)=116.8(7); ∠CC dbnd6 O=127.6(9); ∠CC-O=109.8(8), where the angle brackets denote averaged values and d.p. denotes dependent parameters. Fixing the abundances of the minor conformers, Ax-s- cis and Ax-s- trans, at the theoretical values (13% in total), those of the Eq-s- cis and Eq-s- trans conformers were determined to be 46(16) and 41(16)%, respectively. Here Ax and Eq denote the axial and equatorial directions of the N-CH 3 bond and s- cis and s- trans show the orientation of the methoxycarbonyl group expressed by the configuration of the C dbnd6 O and C dbnd6 C bonds. The N⋯O carbonyl distances of the Eq-s- cis and Ax-s- cis conformers are 4.832(13) and 4.874(16) Å, respectively. They are close to the N⋯N distance of the most abundant conformer of nicotine, 4.885(6) Å, suggesting that the Eq-s- cis and Ax-s- cis conformers have nicotinic activity.

  12. Transition from two-dimensional photonic crystals to dielectric metasurfaces in the optical diffraction with a fine structure.

    Science.gov (United States)

    Rybin, Mikhail V; Samusev, Kirill B; Lukashenko, Stanislav Yu; Kivshar, Yuri S; Limonov, Mikhail F

    2016-08-05

    We study experimentally a fine structure of the optical Laue diffraction from two-dimensional periodic photonic lattices. The periodic photonic lattices with the C4v square symmetry, orthogonal C2v symmetry, and hexagonal C6v symmetry are composed of submicron dielectric elements fabricated by the direct laser writing technique. We observe surprisingly strong optical diffraction from a finite number of elements that provides an excellent tool to determine not only the symmetry but also exact number of particles in the finite-length structure and the sample shape. Using different samples with orthogonal C2v symmetry and varying the lattice spacing, we observe experimentally a transition between the regime of multi-order diffraction, being typical for photonic crystals to the regime where only the zero-order diffraction can be observed, being is a clear fingerprint of dielectric metasurfaces characterized by effective parameters.

  13. Transition from two-dimensional photonic crystals to dielectric metasurfaces in the optical diffraction with a fine structure

    Science.gov (United States)

    Rybin, Mikhail V.; Samusev, Kirill B.; Lukashenko, Stanislav Yu.; Kivshar, Yuri S.; Limonov, Mikhail F.

    2016-08-01

    We study experimentally a fine structure of the optical Laue diffraction from two-dimensional periodic photonic lattices. The periodic photonic lattices with the C4v square symmetry, orthogonal C2v symmetry, and hexagonal C6v symmetry are composed of submicron dielectric elements fabricated by the direct laser writing technique. We observe surprisingly strong optical diffraction from a finite number of elements that provides an excellent tool to determine not only the symmetry but also exact number of particles in the finite-length structure and the sample shape. Using different samples with orthogonal C2v symmetry and varying the lattice spacing, we observe experimentally a transition between the regime of multi-order diffraction, being typical for photonic crystals to the regime where only the zero-order diffraction can be observed, being is a clear fingerprint of dielectric metasurfaces characterized by effective parameters.

  14. Scattering and Diffraction of Electromagnetic Radiation: An Effective Probe to Material Structure

    Science.gov (United States)

    Xu, Yu-Lin

    2016-01-01

    Scattered electromagnetic waves from material bodies of different forms contain, in an intricate way, precise information on the intrinsic, geometrical and physical properties of the objects. Scattering theories, ever deepening, aim to provide dependable interpretation and prediction to the complicated interaction of electromagnetic radiation with matter. There are well-established multiple-scattering formulations based on classical electromagnetic theories. An example is the Generalized Multi-particle Mie-solution (GMM), which has recently been extended to a special version ? the GMM-PA approach, applicable to finite periodic arrays consisting of a huge number (e.g., >>106) of identical scattering centers [1]. The framework of the GMM-PA is nearly complete. When the size of the constituent unit scatterers becomes considerably small in comparison with incident wavelength, an appropriate array of such small element volumes may well be a satisfactory representation of a material entity having an arbitrary structure. X-ray diffraction is a powerful characterization tool used in a variety of scientific and technical fields, including material science. A diffraction pattern is nothing more than the spatial distribution of scattered intensity, determined by the distribution of scattering matter by way of its Fourier transform [1]. Since all linear dimensions entered into Maxwell's equations are normalized by wavelength, an analogy exists between optical and X-ray diffraction patterns. A large set of optical diffraction patterns experimentally obtained can be found in the literature [e.g., 2,3]. Theoretical results from the GMM-PA have been scrutinized using a large collection of publically accessible, experimentally obtained Fraunhofer diffraction patterns. As far as characteristic structures of the patterns are concerned, theoretical and experimental results are in uniform agreement; no exception has been found so far. Closely connected with the spatial distribution of

  15. Crystal structure of nitarsone determined from synchrotron X-ray powder diffraction data

    Science.gov (United States)

    van der Lee, A.; Richez, P.; Tapiero, C.

    2005-05-01

    The crystal structure of nitarsone, 4-nitrophenylarsonic acid, a substitute for nifursol and dimetridazole in the prevention and treatment of turkey histomoniasis desease, has been determined from synchrotron X-ray powder diffraction data. Nitarsone crystallizes in the monoclinic space group P2 1/ n with unit cell parameters a=7.46413(5), b=25.68543(17), c=4.657388(32) Å, β=105.4670(5)°. The structure was solved using simulated annealing techniques by treating the molecule as a rigid body for which the configuration resulting from an energy minimization was used in slightly adapted form. Structure refinement treated the NO 2 and the AsO(OH) 2 groups as free groups, leading to final confidence factors Rp=0.059 and Rwp=0.071. The crystal structure contains 4 molecules per unit cell that are hydrogen bonded to form infinite chains of dimers running along the c-axis. Nitarsone's low toxicity when compared with inorganic sources of arsenic is explained by the existence of a partial double C-As bond (1.866(5) Å) which confers greater stability so that under physiological conditions nitarsone is not converted to mineral-like As V or III.

  16. Temperature effects on the structure of liquid D-methanol through neutron diffraction

    Indian Academy of Sciences (India)

    A Sahoo; S Sarkar; P S R Krishna; R N Joarder

    2004-08-01

    The study of changes in the structure (H-bonded) of liquid alcohols at elevated temperatures is rare probably due to low flash points of these liquids. An indigenously devised special quartz cell is now used to carry out the structural studies of these liquids at elevated temperatures through neutron diffraction. Here, the liquid consists of deuterated methanol and neutron data was collected on the high- diffractometer at Dhruva, BARC. The corrected data at elevated temperatures (BP (boiling point) and double the BP) show that there is a large change in the H-bonded structure of this liquid. The pre-peak or hump, known to be signature of H-bonded clusters appears to be present at all the three temperatures studied. In the low- (scattering vector) data Ornstein-Zernike (OZ) behaviour is also observed. It is, however, seen that the intramolecular structure does not change very much at higher temperatures. A detailed model analysis is in progress and would be reported later.

  17. Fine structure of the diffraction cone: from ISR to the LHC

    CERN Document Server

    Fagundes, D A; Miranda, E Q; Pancheri, G; Silva, P V R G

    2015-01-01

    Following earlier findings, we argue that the low-$|t|$ structure in the elastic diffractive cone, recently reported by the TOTEM Collaboration at $8$ TeV, is a consequence of the threshold singularity required by $t-$channel unitarity, such as revealed earlier at the ISR. By using simple Regge-pole models, we analyze the available data on the $pp$ elastic differential cross section in a wide range of c.m. energies, namely those from ISR to LHC8, obtaining good fits of all datasets. This study hints at the fact that the non-exponential behaviour observed at LHC8 is a recurrence of the low-$|t|$ "break" phenomenon, observed in the seventies at ISR, being induced by the presence of a two-pion loop singularity in the Pomeron trajectory.

  18. Fine Structure of the Diffraction Cone: from the ISR to the Lhc

    Science.gov (United States)

    Fagundes, D. A.; Jenkovszky, L.; Miranda, E. Q.; Pancheri, G.; Silva, P. V. R. G.

    Following earlier findings, we argue that the low-|t| structure in the elastic diffractive cone, recently reported by the TOTEM Collaboration at 8 TeV, is a consequence of the threshold singularity required by t-channel unitarity, such as revealed earlier at the ISR. By using simple Regge-pole models, we analyze the available data on the pp elastic differential cross section in a wide range of c.m. energies, namely those from ISR to LHC8, obtaining good fits of all datasets. This study hints at the fact that the non-exponential behavior observed at LHC8 is a recurrence of the low-|t| "break" phenomenon, observed in the seventies at ISR, being induced by the presence of a two-pion loop singularity in the Pomeron trajectory.

  19. Ultrafast structural dynamics studied by kilohertz time-resolved x-ray diffraction

    Institute of Scientific and Technical Information of China (English)

    郭鑫; 江舟亚; 陈龙; 陈黎明; 辛建国; 陈洁

    2015-01-01

    Ultrashort multi-keV x-ray pulses are generated by electron plasma produced by the irradiation of femtosecond pulses on metals. These sub-picosecond x-ray pulses have extended the field of x-ray spectroscopy into the femtosecond time domain. However, pulse-to-pulse instability and long data acquisition time restrict the application of ultrashort x-ray systems operating at low repetition rates. Here we report on the performance of a femtosecond laser plasma-induced hard x-ray source that operates at 1-kHz repetition rate, and provides a flux of 2.0 × 1010 photons/s of Cu Kα radiation. Using this system for time-resolved x-ray diffraction experiments, we record in real time, the transient processes and structural changes induced by the interaction of 400-nm femtosecond pulse with the surface of a 200-nm thick Au (111) single crystal.

  20. Structural studies of Li{sub 3}N using neutron powder diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Huq, Ashfia [Intense Pulsed Neutron Source, Argonne National Laboratory, Argonne, IL 60439 (United States)]. E-mail: ahuq@anl.gov; Richardson, James W. [Intense Pulsed Neutron Source, Argonne National Laboratory, Argonne, IL 60439 (United States); Maxey, Evan R. [Intense Pulsed Neutron Source, Argonne National Laboratory, Argonne, IL 60439 (United States); Chandra, Dhanesh [Metallurgical and Materials Engineering, University of Nevada, Reno, Reno, NV 89557 (United States); Chien, Wen-Ming [Metallurgical and Materials Engineering, University of Nevada, Reno, Reno, NV 89557 (United States)

    2007-06-14

    The search for alternative fuel has spurred interest in complexes with high hydrogen absorption-desorption capacities. Among these compounds complex metal hydrides have received much attention. More recently, it was proposed that simple metal nitrides such as lithium nitride (Li{sub 3}N), with its 9 wt% recyclable hydrogen uptake, could be good candidates for reversible hydrogen storage. In this paper, we present the results of detailed structural study of Li{sub 3}N through the temperature range 20-673 K using neutron powder diffraction. Commercially purchased compound showed a co-existence of alpha and beta phases of Li{sub 3}N. We observed a steady decline of the beta phase above 473 K and a very small fraction ({approx}2.5 wt%) remained untransformed at 673 K. This transformation (beta to alpha) was not reversible on cooling.

  1. Neutron diffraction structure determination of NaAlD{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Hauback, B.C.; Brinks, H.W.; Jensen, C.M.; Murphy, K.; Maeland, A.J

    2003-08-25

    The structure of NaAlD{sub 4} has been determined from Rietveld-type refinements of powder neutron diffraction data at 8 and 295 K. The space group is I4{sub 1}/a with a=501.19(1) and c=1131.47(5) pm at 295 K. The Na atoms are surrounded by eight D atoms from eight different [AlD{sub 4}]{sup -} tetrahedra in the geometry of a distorted square antiprism. The two different Na-D distances are nearly equal: 240.3(2) and 240.5(2) pm at 8 K and 243.1(2) and 243.9(2) pm at 295 K. The Al-D distance is 162.7(2) and 162.6(2) pm at 8 and 295 K, respectively.

  2. Crystal structure of Pigment Red 254 from X-ray powder diffraction data

    Directory of Open Access Journals (Sweden)

    Svetlana N. Ivashevskaya

    2017-04-01

    Full Text Available The crystal structure of Pigment Red 254 [P.R. 254, C18H10Cl2N2O2; systematic name: 3,6-bis(4-chlorophenyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione] was solved from laboratory X-ray powder diffraction data using the simulated annealing method followed by Rietveld refinement because the very low solubility of the pigment in all solvents impedes the growth of single crystals suitable for X-ray analysis. The molecule lies across an inversion center. The dihedral angle between the benzene ring and the pyrrole ring in the unique part of the molecule is 11.1 (2°. In the crystal, molecules are linked via N—H...O hydrogen bonds, forming chains along [110] incorporating R22(8 rings.

  3. Structural Chemistry of Functional Materials

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    @@ This innovative research group on structural chemistry of functional materials was approved by NSFC in 2005.Headed by Prof.HONG Maochun, the team consists of several young research scientists from the CAS Fujian Institute of Research on the Structures of Matter, including Profs CAO Rong, LU Canzhong, GUO Guocong, CHEN Zhongning, MAO Jianggao Mao and CHEN Ling.

  4. Study on the Diffraction Patterns of α"-Fe16N2 with Jack-1 and Jack-2 Structural Parameters

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Two body centered tetragonal (bct) crystal structures of α"-Fe16N2 with x=0.25, z=0.3125 (Jack-1) and x=0.222, z=0.306 (Jack-2) respectively, were analyzed theoretically with EMS software package. The simulation of diffraction patterns indicates that both diffraction patterns of the same axis in these two structures obey bcc extinction rule. The conclusion is also obtained from the analyses of the diffracted waves, α"-Fe16N2 precipitates in the diffusion layer of ion-nitrided α-iron have been studied with transmission electron microscope (TEM). We have distinctly observed the electron diffraction patterns of α"-Fe16N2 in [100], [111], [110], [011], [210], [021], [311], [ll3], [331] and [133] zone axes with perfect symmetry, which indicate the parallel orientation relationship with α matrix: α"//α' {100}α"// {100}α. The analyses of diffraction patterns, which obey bcc extinction rule, verify the bct structure of α"-Fe16N2 discovered by X-ray diffraction.

  5. Study of 5-azidomethyl-8-hydroxyquinoline structure by X-ray diffraction and HF-DFT computational methods

    Science.gov (United States)

    Bougharraf, H.; Benallal, R.; Sahdane, T.; Mondieig, D.; Negrier, Ph.; Massip, S.; Elfaydy, M.; Lakhrissi, B.; Kabouchi, B.

    2017-02-01

    5-Azidomethyl-8-hydroxyquinoline has been synthesized and characterized using IR, 1H and 13C NMR spectroscopic methods. Thermal analysis revealed no solid-solid phase transitions. The crystal structure of this compound was refined by Rietveld method from powder X-ray diffraction data at 295 K. The single- crystal structure of the compound at 260 K was solved and refined using SHELX 97 program. According to the data obtained by both methods, the structure of the compound is monoclinic, space group P21/ c, with Z = 4 and Z' = 1. For the single crystal at 260 K, a = 12.2879 (9) Å, b = 4.8782 (3) Å, c = 15.7423 (12) Å, β=100.807(14)°. Mechanisms of deformation resulting from intra- and intermolecular interactions, such as hydrogen bonding, induced slight torsions in the crystal structure. The optimized molecular geometry of 5-azidomethyl-8-hydroxyquinoline in the ground state is calculated using density functional theory (B3LYP) and Hartree-Fock (HF) methods with the 6-311G( d,p) basis set. The calculated results show good agreement with experimental values. Energy gap of the molecule was found using HOMO and LUMO calculation which reveals that charge transfer occurs within the molecule.

  6. Structured Functional Principal Component Analysis

    Science.gov (United States)

    Shou, Haochang; Zipunnikov, Vadim; Crainiceanu, Ciprian M.; Greven, Sonja

    2015-01-01

    Summary Motivated by modern observational studies, we introduce a class of functional models that expand nested and crossed designs. These models account for the natural inheritance of the correlation structures from sampling designs in studies where the fundamental unit is a function or image. Inference is based on functional quadratics and their relationship with the underlying covariance structure of the latent processes. A computationally fast and scalable estimation procedure is developed for high-dimensional data. Methods are used in applications including high-frequency accelerometer data for daily activity, pitch linguistic data for phonetic analysis, and EEG data for studying electrical brain activity during sleep. PMID:25327216

  7. A multicrystal diffraction data-collection approach for studying structural dynamics with millisecond temporal resolution

    Directory of Open Access Journals (Sweden)

    Robin Schubert

    2016-11-01

    Full Text Available Many biochemical processes take place on timescales ranging from femtoseconds to seconds. Accordingly, any time-resolved experiment must be matched to the speed of the structural changes of interest. Therefore, the timescale of interest defines the requirements of the X-ray source, instrumentation and data-collection strategy. In this study, a minimalistic approach for in situ crystallization is presented that requires only a few microlitres of sample solution containing a few hundred crystals. It is demonstrated that complete diffraction data sets, merged from multiple crystals, can be recorded within only a few minutes of beamtime and allow high-resolution structural information of high quality to be obtained with a temporal resolution of 40 ms. Global and site-specific radiation damage can be avoided by limiting the maximal dose per crystal to 400 kGy. Moreover, analysis of the data collected at higher doses allows the time-resolved observation of site-specific radiation damage. Therefore, our approach is well suited to observe structural changes and possibly enzymatic reactions in the low-millisecond regime.

  8. The Crystal Structures of two Anhydrous Magnesium Hydroxychloride Phases from in situ Synchrotron Powder Diffraction Data

    Energy Technology Data Exchange (ETDEWEB)

    Hanson, J.C.; Dinnebier, R.E.; Halasz, I.; Freyer, D.

    2011-07-25

    The crystal structures of two members of the solid solution series Mg(OH){sub x}Cl{sub y}x+y = 2, Mg(OH){sub 1.7}Cl{sub 0.3} (P{sup {bar 3}}m1, a = 3.169(2) {angstrom}, c = 5.530(12), V = 48.1(1) {angstrom}{sup 3} at T = 365 C) and MgOHCl (R{sup {bar 3}}m, a = 3.3877(4) {angstrom}, c = 17.534(4) {angstrom}, V = 174.27(6) {angstrom}{sup 3} at T = 625 C) were determined from in situ synchrotron powder diffraction data at high temperature upon dehydration of 3Mg(OH){sub 2} {center_dot} MgCl{sub 2} {center_dot} 8H{sub 2}O (F3) and 5Mg(OH){sub 2} {center_dot} MgCl{sub 2} {center_dot} 8H{sub 2}O (F5) phases. The crystal structures of Mg(OH){sub 1.7}Cl{sub 0.3} (example of ss-type-OH) and MgOHCl (example of ss-type-Cl) can be related to the C19 (CdCl{sub 2}) and C6 (CdI{sub 2}) structure type, respectively, with the disordered chloride and hydroxide anions occupying the same crystallographic site in layers.

  9. Correlating cycling history with structural evolution in commercial 26650 batteries using in operando neutron powder diffraction

    Science.gov (United States)

    Goonetilleke, Damian; Pramudita, James C.; Hagan, Mackenzie; Al Bahri, Othman K.; Pang, Wei Kong; Peterson, Vanessa K.; Groot, Jens; Berg, Helena; Sharma, Neeraj

    2017-03-01

    Ex situ and time-resolved in operando neutron powder diffraction (NPD) has been used to study the structural evolution of the graphite negative electrode and LiFePO4 positive electrode within ANR26650M1A commercial batteries from A123 Systems, in what to our knowledge is the first reported NPD study investigating a 26650-type battery. Batteries with different and accurately-known electrochemical and storage histories were studied, enabling the tell-tale signs of battery degradation to be elucidated using NPD. The ex-situ NPD data revealed that the intensity of the graphite/lithiated graphite (LixC6 or LiyC) reflections was affected by battery history, with lower lithiated graphite (LiC12) reflection intensities typically corresponding to more abused batteries. This indicates that the lithiation of graphite is less progressed in more abused batteries, and hence these batteries have lower capacities. In operando NPD allows the rate of structural evolution in the battery electrode materials to be correlated to the applied current. Interestingly, the electrodes exhibit different responses to the applied current that depend on the battery cycling history, with this particularly evident for the negative electrode. Therefore, this work illustrates how NPD can be used to correlate a battery history with electrode structure.

  10. Crystal structure determination of CoGeTe from powder diffraction data

    Energy Technology Data Exchange (ETDEWEB)

    Laufek, F. [Czech Geological Survey, Geologicka 6, 15200 Praha 5 (Czech Republic)], E-mail: laufek@cgu.cz; Navratil, J. [Joint Laboratory of Solid State Chemistry of IMC AS CR and University of Pardubice, Studentska 84, 53210 Pardubice (Czech Republic); Plasil, J. [Faculty of Science, Charles University, Albertov 6, 12843 Praha 2 (Czech Republic); Plechacek, T. [Joint Laboratory of Solid State Chemistry of IMC AS CR and University of Pardubice, Studentska 84, 53210 Pardubice (Czech Republic)

    2008-07-28

    The crystal structure of cobalt germanium telluride CoGeTe has been determined by direct methods using integrate intensities of conventional X-ray powder diffraction data and subsequently refined with the Rietveld method. The title compound was prepared by heating of stoichiometric amount of Co, Ge and Te in silica glass tube at 670 deg. C. CoGeTe adopts orthorhombic symmetry, space group Pbca with unit cell parameters a = 6.1892(4) A, b = 6.2285(4) A, c = 11.1240(6) A, V = 428.8(1) A{sup 3} and Z = 8. Its crystal structure is formed by [CoGe{sub 3}Te{sub 3}] octahedra sharing both edges and corners. CoGeTe represents a ternary ordered variant of {alpha}-NiAs{sub 2} type structure. An important feature present in CoGeTe is an occurrence of short Co-Co distance across the shared edge of [CoGe{sub 3}Te{sub 3}] octahedra. Differential thermal analysis (DTA) has revealed that CoGeTe melts incongruently at about 725 deg. C; CoGeTe decomposes into GeTe, CoGe and CoTe{sub 2}. Temperature dependence of the electrical conductivity and value of Seebeck coefficient at 300 K are also reported.

  11. A Neutron Diffraction Study of the Nuclear and Magnetic Structure of MnNb2O6

    DEFF Research Database (Denmark)

    Nielsen, Oliver Vindex; Lebech, Bente; Krebs Larsen, F.;

    1976-01-01

    A neutron diffraction study was made of the nuclear and the magnetic structure of MnNb2O6 single crystals. The thirteen nuclear parameters (space group Pbcn) were determined from 304 reflections at room temperature. The antiferromagnetic structure (Neel temperature=4.4K), determined at 1.2K, is a...

  12. Tackling pseudosymmetry problems in electron backscatter diffraction (EBSD) analyses of perovskite structures

    Science.gov (United States)

    Mariani, Elisabetta; Kaercher, Pamela; Mecklenburgh, Julian; Wheeler, John

    2016-04-01

    Perovskite minerals form an important mineral group that has applications in Earth science and emerging alternative energy technologies, however crystallographic quantification of these minerals with electron backscatter diffraction (EBSD) is not accurate due to pseudosymmetry problems. The silicate perovskite Bridgmanite, (Mg,Fe)SiO3, is understood to be the dominant phase in the Earth's lower mantle. Gaining insight into its physical and rheological properties is therefore vital to understand the dynamics of the Earth's deep interior. Rock deformation experiments on analogue perovskite phases, for example (Ca,Sr)TiO3, combined with quantitative microstructural analyses of the recovered samples by EBSD, yield datasets that can reveal what deformation mechanisms may dominate the flow of perovskite in the lower mantle. Additionally, perovskite structures have important technological applications as new, suitable cathodes for the operation of more efficient and environmentally-friendly solid oxide fuel cells (SOFC). In recent years they have also been recognised as a potential substitute for silicon in the next generation of photovoltaic cells for the construction of economic and energy efficient solar panels. EBSD has the potential to be a valuable tool for the study of crystal orientations achieved in perovskite substrates as crystal alignment has a direct control on the properties of these materials. However, perovskite structures currently present us with challenges during the automated indexing of Kikuchi bands in electron backscatter diffraction patterns (EBSPs). Such challenges are represented by the pseudosymmetric character of perovskites, where atoms are subtly displaced (0.005 nm to 0.05 nm) from their higher symmetry positions. In orthorhombic Pbnm perovskites, for example, pseudosymmetry may be evaluated from the c/a unit cell parameter ratio, which is very close to 1. Two main types of distortions from the higher symmetry structure are recognised: a

  13. The structure of PX{sub 3} (X = Cl, Br, I) molecular liquids from X-ray diffraction, molecular dynamics simulations, and reverse Monte Carlo modeling

    Energy Technology Data Exchange (ETDEWEB)

    Pothoczki, Szilvia, E-mail: pothoczki.szilvia@wigner.mta.hu; Temleitner, László; Pusztai, László [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Konkoly-Thege M. út 29-33, 1121 Budapest (Hungary)

    2014-02-07

    Synchrotron X-ray diffraction measurements have been conducted on liquid phosphorus trichloride, tribromide, and triiodide. Molecular Dynamics simulations for these molecular liquids were performed with a dual purpose: (1) to establish whether existing intermolecular potential functions can provide a picture that is consistent with diffraction data and (2) to generate reliable starting configurations for subsequent Reverse Monte Carlo modelling. Structural models (i.e., sets of coordinates of thousands of atoms) that were fully consistent with experimental diffraction information, within errors, have been prepared by means of the Reverse Monte Carlo method. Comparison with reference systems, generated by hard sphere-like Monte Carlo simulations, was also carried out to demonstrate the extent to which simple space filling effects determine the structure of the liquids (and thus, also estimating the information content of measured data). Total scattering structure factors, partial radial distribution functions and orientational correlations as a function of distances between the molecular centres have been calculated from the models. In general, more or less antiparallel arrangements of the primary molecular axes that are found to be the most favourable orientation of two neighbouring molecules. In liquid PBr{sub 3} electrostatic interactions seem to play a more important role in determining intermolecular correlations than in the other two liquids; molecular arrangements in both PCl{sub 3} and PI{sub 3} are largely driven by steric effects.

  14. Structure determination of the indium induced Si(001)-(4X3) reconstruction by surface x-ray diffraction and scanning tunneling microscopy

    DEFF Research Database (Denmark)

    Bunk, O.; Falkenberg, G.; Seehofer, L.;

    1998-01-01

    The indium-induced Si(001)-(4 X 3) reconstruction has been investigated by surface X-ray diffraction (SXRD) measurements with synchrotron radiation and scanning tunneling microscopy (STM). The Patterson function analysis enables us to exclude In dimers as a structural element in this reconstruction....... We present a new structural model which includes 6 In atoms threefold coordinated to Si atoms and 5 displaced Si atoms per unit cell. Relaxations down to the sixth layer were determined. 'Trimers' made up of In-Si-In atoms are a key structural element. (C) 1998 Elsevier Science B.V....

  15. Crystal structures of calcium hemicarboaluminate and carbonated calcium hemicarboaluminate from synchrotron powder diffraction data.

    Science.gov (United States)

    Runčevski, Tomče; Dinnebier, Robert E; Magdysyuk, Oxana V; Pöllmann, Herbert

    2012-10-01

    One of the main phases formed at the beginning of the carbonation reaction of cementitious building materials is the calcium hemicarboaluminate (abbreviated as Hc). This AFm (shorthand for hydrated calcium aluminate phases structurally related to hydrocalumite) phase was synthesized, crystallized and then studied by synchrotron X-ray powder diffraction and micro-Raman spectroscopy. At room temperature and standard experimental conditions two major cementitious phases were detected, the Hc phase (as a major phase) and carbonated calcium hemicarboaluminate (abbreviated as cHc). By increasing the temperature the Hc form transforms into cHc. The crystal structures of these important AFm phases were successfully solved and refined in the R3c space group of the trigonal crystal system. Hc has the unit-cell parameters a = 5.7757 (1) and c = 48.812 (2) Å, and cHc the unit-cell parameters a = 5.7534 (1) and c = 46.389 (1) Å. The two crystal structures are composed of positively charged main layers, [Ca(4)Al(2)(OH)(12)](2+), and negatively charged interlayers, [OH(2n)(CO(3))(1 - n)·4H(2)O](2-). The structure of the main layers is typical of the AFm family. Conversely, the interlayer region has a characteristic structure built up from water molecules and statistically distributed anions. In the interlayer, the Hc carbonate and hydroxyl anions are distributed in a 0.25:0.5 ratio, whereas the ratio of the anions in the cHc interlayers is 0.4:0.2.

  16. The structure of para-toluidine by X-ray and neutron diffraction; Etude de la structure de la para-toluidine par la diffraction des rayons X et des neutrons

    Energy Technology Data Exchange (ETDEWEB)

    Bertinotti, A.L. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1965-12-01

    The crystal and molecular structure of para-toluidine has been solved by X-ray and neutron diffraction counter techniques. The molecules are arranged in the form of infinite chains in the crystal, each molecule being linked to two neighbours by hydrogen bonds. The presence of the H bonds makes clear the difference in the melting points between para-toluidine and benzene hydrocarbons of related symmetry and molecular weight. Their direction accounts for the (001) cleavage and the growth anisotropy of crystals from supersaturated vapour phase. A structure-seeking method by computer has been elaborated, using lattice energy calculations applied to molecules treated as rigid bodies and making use of a simplex method for function minimization without calculation of derivatives. The way the available information is handled allows to increase the range of convergence, as shown in the case of para-toluidine. (author) [French] La structure cristalline et moleculaire de la para-toluidine a ete resolue a l'aide de la diffraction des rayons X et des neutrons. L'analyse a revele que la structure presentait un encha ement particulier des molecules, liees entre elles par des ponts hydrogene. La presence des liaisons rend compte de l'elevation du point de fusion de la para-toluidine par rapport a celui des carbures benzeniques de symetrie et de poids moleculaires voisins. La direction des liaisons explique le clivage facile (001) des cristaux obtenus par fusion et l'anisotropie de croissance des cristaux en phase vapeur. Une methode de recherche de structures par ordinateur a ete elaboree, faisant usage du concept d'energie reticulaire applique aux molecules considerees comme rigides et faisant appel a une methode de simplexe pour la minimisation des fonctions sans calcul de derivees. La maniere dont est exploitee l'information disponible permet d'accro re, comme cela est montre dans le cas de la para-toluidine, l'etendue du domaine de

  17. New spectral functions of the near-ground albedo derived from aircraft diffraction spectrometer observations

    Directory of Open Access Journals (Sweden)

    C. A. Varotsos

    2013-06-01

    Full Text Available The airborne spectral observations of the upward and downward irradiances are revisited to investigate the dependence of the near-ground albedo as a function of wavelength in the entire solar spectrum for different surfaces (sand, water, snow and in different conditions (clear or cloudy sky. The radiative upward and downward fluxes were determined by a diffraction spectrometer flown on a research aircraft that was performing multiple flight paths near ground. The results obtained show that the near-ground albedo does not generally increase with increasing wavelengths for all kinds of surfaces as is widely believed today. Particularly, in the case of water surfaces we found that the albedo in the ultraviolet region is more or less independent of the wavelength on a long-term basis. Interestingly, in the visible and near-infrared spectra the water albedo obeys an almost constant power-law relationship with wavelength. In the case of sand surfaces we found that the sand albedo is a quadratic function of wavelength, which becomes more accurate, if the ultraviolet wavelengths are neglected. Finally, we found that the spectral dependence of snow albedo behaves similarly to that of water, i.e. both decrease from the ultraviolet to the near-infrared wavelengths by 20–50%, despite of the fact that their values differ by one order of magnitude (water albedo being lower. In addition, the snow albedo versus ultraviolet wavelength is almost constant, while in the visible-near infrared spectrum the best simulation is achieved by a second-order polynomial, as in the case of sand, but with opposite slopes.

  18. Structure of Se-Te glasses studied using neutron, X-ray diffraction and reverse Monte Carlo modelling

    Science.gov (United States)

    Itoh, Keiji

    2017-02-01

    Pulsed neutron diffraction and synchrotron X-ray diffraction measurements were performed on Se100-xTex bulk glasses with x=10, 20, 30 and 40. The coordination numbers obtained from the diffraction results demonstrate that Se and Te atoms are twofold coordinated and the glass structure is formed by the chain network. The three-dimensional structure model for Se60Te40 glass obtained by using reverse Monte Carlo modelling shows that the alternating arrangements of Se and Te atoms compose the major part of the chain clusters but several other fragments such as Sen chains and Te-Te dimers are also present in large numbers. The chain clusters have geometrically disordered forms and the interchain atomic order is different from those in the crystal structures of trigonal Se and trigonal Te.

  19. Beyond the crystallization paradigm: structure determination from diffraction patterns from ensembles of randomly oriented particles.

    Science.gov (United States)

    Poon, H C; Saldin, D K

    2011-06-01

    We amplify on the principles of the method we have recently proposed for recovering an oversampled diffraction pattern of a single particle from measured diffraction patterns from multiple particles in orientations related by rotation about an axis parallel to the incident radiation. We propose an alternative method of phasing a reference resolution ring by means of a non-negativity constraint on the diffraction intensities, point out the need for caution about enantiomeric ambiguities in the reconstruction of a diffraction pattern from its angular correlations, and show that converged correlations may be deduced by appropriate averaging of even very noisy data. Copyright © 2010 Elsevier B.V. All rights reserved.

  20. Ultrafast electron diffraction optimized for studying structural dynamics in thin films and monolayers.

    Science.gov (United States)

    Badali, D S; Gengler, R Y N; Miller, R J D

    2016-05-01

    A compact electron source specifically designed for time-resolved diffraction studies of free-standing thin films and monolayers is presented here. The sensitivity to thin samples is achieved by extending the established technique of ultrafast electron diffraction to the "medium" energy regime (1-10 kV). An extremely compact design, in combination with low bunch charges, allows for high quality diffraction in a lensless geometry. The measured and simulated characteristics of the experimental system reveal sub-picosecond temporal resolution, while demonstrating the ability to produce high quality diffraction patterns from atomically thin samples.

  1. Ultrafast electron diffraction optimized for studying structural dynamics in thin films and monolayers

    Directory of Open Access Journals (Sweden)

    D. S. Badali

    2016-05-01

    Full Text Available A compact electron source specifically designed for time-resolved diffraction studies of free-standing thin films and monolayers is presented here. The sensitivity to thin samples is achieved by extending the established technique of ultrafast electron diffraction to the “medium” energy regime (1–10 kV. An extremely compact design, in combination with low bunch charges, allows for high quality diffraction in a lensless geometry. The measured and simulated characteristics of the experimental system reveal sub-picosecond temporal resolution, while demonstrating the ability to produce high quality diffraction patterns from atomically thin samples.

  2. Femtosecond laser induced surface structuring on silicon by diffraction-assisted micropatterning

    Science.gov (United States)

    Wang, Shutong; Feng, Guoying

    2015-02-01

    Femtosecond laser micropatterning of silicon with nanometric surface modulation is demonstrated by irradiating through a diffracting pinhole. The irradiation results obtained at fluences above the melting threshold are characterized by optical and scanning electron microscopy and reveal a good agreement with Fresnel diffraction theory. LIPSS have been generated in the micropatterning surface. We found Ripples spacing were found of 550-680 nm. Based on the Sipe and Drude model, the theoretical period of LIPSS is closer to experimental measurements. Due to the diffraction, the LIPPS having a different period appear in a diffraction micropatterning.

  3. Understanding structural changes in NMC Li-ion cells by in situ neutron diffraction

    Science.gov (United States)

    Dolotko, O.; Senyshyn, A.; Mühlbauer, M. J.; Nikolowski, K.; Ehrenberg, H.

    2014-06-01

    Commercial NMC cells of 18650-type based on a Lix(Ni0.5Mn0.3Co0.2)O2 cathode and a graphitic anode were studied in situ using a combination of high-resolution monochromatic neutron powder diffraction and electrochemical analysis. The structural changes of the electrode materials during cell charge/discharge have been determined using Rietveld refinement and single profile decomposition techniques. A transformation of the graphitic anode to LiC12 and LiC6 through the formation of higher ordered lithium intercalated carbons was observed. A different behavior of electrochemically-driven lattice distortion was observed for NMC material in comparison to LixCoO2 and its influence on the overall cell performance has been discussed in brief. Detailed analysis of the structural changes in the Lix(Ni0.5Mn0.3Co0.2)O2 cathode material revealed reversible Li/Ni cation mixing (5.6(8)%), which is state-of-charge independent below 1600 mAh and vanishing above 1800 mAh (∼0.8Qmax).

  4. Structural refinement of artificial superlattices by the X-ray diffraction method

    CERN Document Server

    Ishibashi, Y; Tsurumi, T

    1999-01-01

    This paper reports a structural refinement of BaTiO sub 3 (BTO)/SrTiO sub 3 (STO) artificially superstructured thin films. The refinement was achieved by taking into account the effect of interdiffusion between BTO and STO. The samples were prepared by a molecular-beam epitaxy method on SrTiO sub 3 (001) substrate at 600 .deg. C. The phonon model was employed to simulate the X-ray diffraction (XRD) profiles. A discrepancy was observed in the intensities of the satellite peaks when the effect of the interdiffusion between BTO and STO was not incorporated in the simulation. In successive simulations, the concentration profile due to the interdiffusion was first calculated according to Fick's second law, and then the coefficients of the Fourier series describing the lattice distortion and the modulation of the structure factor were determined. The XRD profiles thus simulated almost completely agreed with those observed. This indicates that XRD analysis with the calculation process proposed in this study will ena...

  5. Sub-Diffraction Limited Writing based on Laser Induced Periodic Surface Structures (LIPSS)

    Science.gov (United States)

    He, Xiaolong; Datta, Anurup; Nam, Woongsik; Traverso, Luis M.; Xu, Xianfan

    2016-10-01

    Controlled fabrication of single and multiple nanostructures far below the diffraction limit using a method based on laser induced periodic surface structure (LIPSS) is presented. In typical LIPSS, multiple lines with a certain spatial periodicity, but often not well-aligned, were produced. In this work, well-controlled and aligned nanowires and nanogrooves with widths as small as 40 nm and 60 nm with desired orientation and length are fabricated. Moreover, single nanowire and nanogroove were fabricated based on the same mechanism for forming multiple, periodic structures. Combining numerical modeling and AFM/SEM analyses, it was found these nanostructures were formed through the interference between the incident laser radiation and the surface plasmons, the mechanism for forming LIPSS on a dielectric surface using a high power femtosecond laser. We expect that our method, in particular, the fabrication of single nanowires and nanogrooves could be a promising alternative for fabrication of nanoscale devices due to its simplicity, flexibility, and versatility.

  6. Characterization of the Structure of Cation-DopedBacteriogenic Uranium Oxides using X-Ray Diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Stahlman, Jonathan M.; /Carnegie Mellon U. /SLAC

    2007-08-29

    Remediation of uranium contamination in subsurface groundwater has become imperative as previous research and manufacturing involving radionuclides has led to contamination of groundwater sources. A possible in situ solution for sequestration of uranium is a bacterial process in which Shewanella oneidensis MR-1 reduces the soluble (and thus mobile) U(VI) oxidation state into the less mobile UO{sub 2} crystalline phase. However, the long term stability of the UO2 compound must be studied as oxidative conditions could return it back into the U(VI) state. Incorporation of other cations into the structure during manufacture of the UO{sub 2} could alter the dissolution behavior. A wide angle x-ray scattering (WAXS) experiment was performed to determine whether or not calcium, manganese, and magnesium are incorporated into this structure. If so, the substituted atoms would cause a contraction or expansion in the lattice because of their differing size, causing the lattice constant to be altered. After several stages of data reduction, the WAXS diffraction peaks were fit using the Le Bail fit method in order to determine the lattice constant. Initial results suggest that there may be incorporation of manganese into the UO{sub 2} structure due to a .03 Angstrom decrease in lattice constant, but more data is needed to confirm this. The calcium and magnesium doped samples showed little to no change in the lattice constant, indicating no significant incorporation into the structure. Most importantly, this experiment revealed an artifact of the cleaning process used to remove the bacteria from the sample. It appears the NaOH used to clean the samples is contracting the lattice also by {approx} .03 Angstroms, but no physical explanation is offered as of yet.

  7. The crystal structures and powder diffraction patterns of the uranium tellurides

    Energy Technology Data Exchange (ETDEWEB)

    Snyder, R.L. (State Univ. of New York, Alfred, NY (USA). Inst. of Ceramic Superconductivity); Nichols, M.C.; Boehme, D.R. (Sandia National Labs., Livermore, CA (USA))

    1990-10-03

    A critical review of all of the reported structures and powder diffraction patterns in the uranium telluride system has been undertaken. Structures that are correct: Cubic -- UTe: no experimental pattern exists. Retain calculated 15--865. Cubic --U{sub 3}Te{sub 4}: retain the poor quality 12--610 but adopt the pattern calculated here. Cubic U{sub 2}Te{sub 3}: no experimental pattern exists. Adopt pattern calculated here. Orthorhombic UTe{sub 2}: Adopt the new pattern of Boehme et al. Monoclinic {alpha}UTe{sub 3} Adopt the new pattern of Boehme et al. Monoclinic {alpha}UTe{sub 3} Adopt the new pattern of Boehme et al. Orthorhombic {beta}UTe{sub 3}: Adopt pattern calculated here. Orthorhombic UTe{sub 5}: Adopt the new pattern of Boehme et al. Structures in need of refinement: Orthorhombic U{sub 2}Te{sub 3}:Adopt pattern calculated here over 34--807. Hexagonal U{sub 7}Te{sub 12}: Adopt pattern calculated here but retain 24--1368. Orthorhombic UTe{sub 1.78}: Adopt pattern calculated here and retain our modified 21--1404 reported for U{sub 4}Te{sub 7}. Orthorhombic UTe{sub 2.5}: Adopt pattern calculated here. Orthorhombic UTe{sub 3.4}: Accept recent pattern of Boehme et al. Phases for which no structures or reliable patterns exist: Orthorhombic U{sub 3}Te{sub 4}: no published pattern. Tetragonal U{sub 3}Te{sub 5}: three patterns 21--1407, 34--766 and 34--896 exit but all are of very poor quality. Phases which probably do not exist: Tetragonal UTe{sub 1.78}, Tetragonal UTe{sub 2}, Cubic UTe{sub 2} U{sub 3}Te{sub 7}(21--1402), U{sub 3}Te{sub 8}(21--1406).

  8. Structure functions and parton distributions

    Energy Technology Data Exchange (ETDEWEB)

    Martin, A.D.; Stirling, W.J. [Univ. of Durham (United Kingdom); Roberts, R.G. [Rutherford Appleton Lab., Chilton, Didcot (United Kingdom)

    1995-07-01

    The MRS parton distribution analysis is described. The latest sets are shown to give an excellent description of a wide range of deep-inelastic and other hard scattering data. Two important theoretical issues-the behavior of the distributions at small x and the flavor structure of the quark sea-are discussed in detail. A comparison with the new structure function data from HERA is made, and the outlook for the future is discussed.

  9. Neutron Diffraction Studies of the Modulated Magnetic Structures of CeSb and Nd Metal

    DEFF Research Database (Denmark)

    Lebech, Bente

    1981-01-01

    The magnetic phase diagram of CeSb, which has been determined by neutron diffraction and other experimental techniques, is briefly reviewed and related to some of the theoretical models that have been developed to account for it. The results of neutron diffraction studies of Nd metal are also...

  10. Ultrafast electron diffraction optimized for studying structural dynamics in thin films and monolayers

    NARCIS (Netherlands)

    Badali, D. S.; Gengler, R. Y. N.; Miller, R. J. D.

    2016-01-01

    A compact electron source specifically designed for time-resolved diffraction studies of free-standing thin films and monolayers is presented here. The sensitivity to thin samples is achieved by extending the established technique of ultrafast electron diffraction to the "medium" energy regime (1-10

  11. New CDF results on diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Mesropian, Christina; /Rockefeller U.

    2006-12-01

    We report new diffraction results obtained by the CDF collaboration in proton-antiproton collisions at the Fermilab Tevatron collider at {radical}s=1.96 TeV. The first experimental evidence of exclusive dijet and diphoton production is presented. The exclusive results are discussed in context of the exclusive Higgs production at LHC. We also present the measurement of the Q{sup 2} and t dependence of the diffractive structure function.

  12. Single crystal polarized neutron diffraction study of the magnetic structure of HoFeO3.

    Science.gov (United States)

    Chatterji, T; Stunault, A; Brown, P J

    2017-07-05

    Polarised neutron diffraction measurements have been made on HoFeO3 single crystals magnetised in both the [0 0 1] and [1 0 0] directions (Pbnm setting). The polarisation dependencies of Bragg reflection intensities were measured both with a high field of [Formula: see text] T parallel to [0 0 1] at [Formula: see text] K and with the lower field [Formula: see text] T parallel to [1 0 0] at [Formula: see text] K. A Fourier projection of magnetization induced parallel to [0 0 1], made using the hk0 reflections measured in 9 T, indicates that almost all of it is due to alignment of Ho moments. Further analysis of the asymmetries of general reflections in these data showed that although, at 70 K, 9 T applied parallel to [0 0 1] hardly perturbs the antiferromagnetic order of the Fe sublattices, it induces significant antiferromagnetic order of the Ho sublattices in the [Formula: see text] plane, with the antiferromagnetic components of moment having the same order of magnitude as the induced ferromagnetic ones. Strong intensity asymmetries measured in the low temperature [Formula: see text] structure with a lower field, 0.5 T [Formula: see text] [1 0 0] allowed the variation of the ordered components of the Ho and Fe moments to be followed. Their absolute orientations, in the [Formula: see text] domain stabilised by the field were determined relative to the distorted perovskite structure. This relationship fixes the sign of the Dzyalshinski-Moriya (D-M) interaction which leads to the weak ferromagnetism. Our results indicate that the combination of strong y-axis anisotropy of the Ho moments and Ho-Fe exchange interactions breaks the centrosymmetry of the structure and could lead to ferroelectric polarization.

  13. From virus structure to chromatin: X-ray diffraction to three-dimensional electron microscopy.

    Science.gov (United States)

    Klug, Aaron

    2010-01-01

    Early influences led me first to medical school with a view to microbiology, but I felt the lack of a deeper foundation and changed to chemistry, which in turn led me to physics and mathematics. I moved to the University of Cape Town to work on the X-ray crystallography of some small organic compounds. I developed a new method of using molecular structure factors to solve the crystal structure, which won me a research studentship to Trinity College Cambridge and the Cavendish Laboratory. There I worked on the austenite-pearlite transition in steel. This is governed by the dissipation of latent heat, and I ended up numerically solving partial differential equations. I used the idea of nucleation and growth during the phase change, which had its echo when I later tackled the assembly of Tobacco mosaic virus (TMV) from its constituent RNA and protein subunits. I wanted to move on to X-ray structure analysis of large biological molecules and obtained a Nuffield Fellowship to work in J.D. Bernal's department at Birkbeck College, London. There, I met Rosalind Franklin, who had taken up the study of TMV. I was able to interpret some of Franklin's beautiful X-ray diffraction patterns of the virus particle. From then on, my fate was sealed. After Franklin's untimely death in 1958, I moved in 1962 to the newly built MRC Laboratory of Molecular Biology in Cambridge, which, under Max Perutz, housed the original MRC unit from the Cavendish Laboratory. I was thus privileged to join the Laboratory at an early stage in its expansion and consequently able to take advantage of, and to help build up, its then unique environment of intellectual and technological sophistication. There I have remained ever since.

  14. Molecular structure of gaseous isatin as studied by electron diffraction and quantum chemical calculations

    Science.gov (United States)

    Belyakov, Alexander V.; Nikolaenko, Kirill O.; Davidovich, Pavel B.; Ivanov, Anatolii D.; Garabadzhiu, Alexander V.; Rykov, Anatolii N.; Shishkov, Igor F.

    2017-03-01

    The molecular structure of isatin, indole-2,3-dione, was studied by gas-phase electron diffraction (GED) and quantum chemical calculations (M062X and MP2 methods with aug-cc-pVTZ basis set). The best fit of the experimental scattering intensities (R-factor = 4.4%) was obtained for a molecular model of Cs symmetry. The structure of the benzene ring deviates from a regular hexagon due to the adjacent pyrrole heterocycle. The small differences between similar geometric parameters were constrained at the values calculated at the M062X level. The experimental structural parameters agree well with the results of theoretical calculations. The bonds in the benzene moiety are in agreement with their standard values. The (Odbnd)Csbnd C(dbnd O) carbon-carbon bond of the pyrrole moiety (1.573(7) Å) is remarkably lengthened in comparison with standard C(sp2)sbnd C(sp2) value, 1.425(11) Å for N-methylpyrrole. According to NBO analysis of isatin, glyoxal and pyrrole-2,3-dione molecules this lengthening cannot be attributed to the steric interactions of Cdbnd O bonds alone and is, mainly, due to the electrostatic repulsion and hyperconjugation that is delocalization of oxygen lone pairs of π-type into the corresponding carbon-carbon antibonding orbital, nπ(O) → σ∗(Csbnd C). Deletion of σ∗(Csbnd C) orbital followed by subsequent geometry optimization led to shortening of the corresponding Csbnd C bond by 0.06 Å. According to different aromaticity descriptors, aromaticity of benzene moiety of isatin is smaller in comparison with benzene molecule. External magnetic field induces diatropic ring current in benzene moiety of isatin.

  15. Quadratic solitons for negative effective second-harmonic diffraction as nonlocal solitons with periodic nonlocal response function

    DEFF Research Database (Denmark)

    Esbensen, B.K.; Bache, Morten; Krolikowski, W.;

    2012-01-01

    We employ the formal analogy between quadratic and nonlocal solitons to investigate analytically the properties of solitons and soliton bound states in second-harmonic generation in the regime of negative diffraction or dispersion of the second harmonic. We show that in the nonlocal description t...... this regime corresponds to a periodic nonlocal response function. We then use the strongly nonlocal approximation to find analytical solutions of the families of single bright solitons and their bound states in terms of Mathieu functions....

  16. Proton structure functions at HERA

    Science.gov (United States)

    Stella, Bruno

    2001-10-01

    The electron-proton collider HERA, like an electron-mycroscope, explores the structure of the proton down to 10-16 cm and up to the situation of very high parton densities. The proton energy was upgraded from 820 to 920 GeV in the Fall of '98 and the luminosity has also substantially improved, with another factor of 3 upgrade expected to follow this year. Inclusive proton structure functions have been studied with incident e+ and e- of 27 GeV in the neutral (NC) and charged (CC) current interactions as functions of the squared four-momentum transfer, Q2, and of the fractional proton momentum carried by partons, x. The structure function F2, as well as the γ-Z0 interference term xF3, have been measured in a range of Q2 and 1/x that extends by orders of magnitude that reached by fixed target experiments. The DGLAP evolution equations [1] allow for a perturbative NLO QCD fit of the measured non-perturbative structure functions in the available kinematic range: αS and the gluon density at low x are fitted at the same time with good precision. The longitudinal structure function, FL, can be determined within the DGLAP formalism. With CC, the electroweak unification has been tested; at high x, a first flavor decomposition of the light quarks is achieved. The contribution to F2 of the charm quark has been measured and results to be relevant. Bounds on the radius of quarks and on compositeness are derived from the data at the highest Q2, 100

  17. Structural investigations of complex perovskite oxide films with X-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Boldyreva, Ksenia; Rata, Diana; Herklotz, Andreas; Bilani-Zeneli, Orkidia; Huehne, Ruben; Schultz, Ludwig; Doerr, Kathrin [IFW Dresden (Germany)

    2009-07-01

    The electronic and magnetic properties of many complex oxides are highly sensitive to external parameters which include mechanical deformation or strain. Thus, X-ray diffraction methods such as reciprocal space mapping are powerful and indispensable for the characterization of thin films, particularly for evaluating the in-plane strain state. The direct influence of strain on the magnetization of epitaxial La{sub 1-x}Sr{sub x}MnO{sub 3} (LSMO) films has been studied utilizing piezoelectric PMN-PT substrates. On the other hand, La{sub 1-x}Sr{sub x}CoO{sub 3} (LSCO) films also reveal large strain-induced changes of the magnetization and the electrical conductivity. Since the in-plane lattice parameter of the piezoelectric substrate, PMN-PT, of {proportional_to}4.02A is larger than that of most correlated oxides, LaSc{sub 1-x}Al{sub x}O{sub 3} (LSAO) has been explored as a buffer layer showing a lattice parameter that is tunable by the composition x. The lattice structure of (i) LSAO buffers depending on the composition and (ii) of magnetic films (LSMO, LSCO) grown in various strain states is discussed.

  18. Neutron diffraction study of MnNiGa{sub 2}—Structural and magnetic behaviour

    Energy Technology Data Exchange (ETDEWEB)

    Wang, J. L., E-mail: jianli@uow.edu.au [Institute for Superconductivity and Electronic Materials, University of Wollongong, Wollongong, NSW 2522 (Australia); Bragg Institute, ANSTO, Lucas Heights, NSW 2234 (Australia); School of Physical, Environmental and Mathematical Sciences, The University of New South Wales, Canberra, ACT 2600 (Australia); Ma, L.; Wu, G. H. [Institute of Physics, Chinese Academy of Science, Beijing 100190 (China); Hofmann, M. [FRM-II, Technische Universität München, 85747 Garching (Germany); Avdeev, M.; Kennedy, S. J. [Bragg Institute, ANSTO, Lucas Heights, NSW 2234 (Australia); Campbell, S. J. [School of Physical, Environmental and Mathematical Sciences, The University of New South Wales, Canberra, ACT 2600 (Australia); Md Din, M. F.; Dou, S. X. [Institute for Superconductivity and Electronic Materials, University of Wollongong, Wollongong, NSW 2522 (Australia); Hoelzel, M. [FRM-II, Technische Universität München, 85747 Garching (Germany); Fachbereich Materialwissenschaften, Technische Universität Darmstadt, 64287 Darmstadt (Germany)

    2014-05-07

    MnNiGa{sub 2} crystallizes in the L21 (Heusler) structure and has a ferromagnetic ordering temperature T{sub C} ∼ 192 K. Rietveld refinement of the neutron diffraction patterns indicates that the Ga atoms occupy the equivalent 8c position, while Mn and Ni share the 4a (0, 0, 0) and 4b (0.5, 0.5, 0.5) sites with a mixed occupancy of Mn and Ni atoms. It is found that that ∼83% of Mn and ∼17% Ni are located at the 4a site while ∼83% of Ni and ∼17% Mn occupy the 4b site. There is no evidence of a magneto-volume effect around T{sub C}. In agreement with this finding, our detailed critical exponent analyses of isothermal magnetization curves and the related Arrott plots confirm that the magnetic phase transition at T{sub C} is second order.

  19. Phase and amplitude recovery and diffraction image generation method: structure of Sb/Au(110)-radical3xradical3R54.7 degrees from surface X-ray diffraction.

    Science.gov (United States)

    Fung, R; Shneerson, V L; Lyman, P F; Parihar, S S; Johnson-Steigelman, H T; Saldin, D K

    2007-05-01

    The discovery that the phase problem of diffraction from non-periodic objects may be solved by oversampling the diffraction intensities in reciprocal space with respect to a Nyquist criterion has opened up new vistas for structure determination by diffraction methods. A similar principle may be applied to the problem of surface X-ray diffraction (SXRD), where, owing to the breaking of a crystal periodicity normal to its surface, diffraction data consist of a set of superstructure rods (SRs) due to scattering from the parts of the surface whose structure is different from that of the truncated bulk and of crystal truncation rods (CTRs), formed by interfering contributions from the surface and the bulk. A phase and amplitude recovery and diffraction image generation method (PARADIGM) is described that provides a prescription for finding the unmeasured amplitudes and phases of the surface contributions to the CTRs in addition to the phases of the SRs, directly from the diffraction data. The resulting ;diffraction image' is the basis of a determination of the previously unknown multidomain structure of Sb/Au(110)-radical3xradical3R54.7 degrees.

  20. Phase and Amplitude Recover and Diffraction Image Generation Method: Structure of Sb/Au(110)-3 x 3R54.7 degrees from Surface X-ray Diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Fung,R.; Shneerson, V.; Lyman, P.; Parihar, S.; Johnson-Steigelman, H.; Saldin, D.

    2007-01-01

    The discovery that the phase problem of diffraction from non-periodic objects may be solved by oversampling the diffraction intensities in reciprocal space with respect to a Nyquist criterion has opened up new vistas for structure determination by diffraction methods. A similar principle may be applied to the problem of surface X-ray diffraction (SXRD), where, owing to the breaking of a crystal periodicity normal to its surface, diffraction data consist of a set of superstructure rods (SRs) due to scattering from the parts of the surface whose structure is different from that of the truncated bulk and of crystal truncation rods (CTRs), formed by interfering contributions from the surface and the bulk. A phase and amplitude recovery and diffraction image generation method (PARADIGM) is described that provides a prescription for finding the unmeasured amplitudes and phases of the surface contributions to the CTRs in addition to the phases of the SRs, directly from the diffraction data. The resulting 'diffraction image' is the basis of a determination of the previously unknown multidomain structure of Sb/Au(110)-{radical}3 x 3R54.7{sup o}.

  1. Synchrotron-based crystal structure, associated morphology of snail and bivalve shells by X-ray diffraction

    Science.gov (United States)

    Rao, D. V.; Gigante, G. E.; Kumar, Y. Manoj; Cesareo, R.; Brunetti, A.; Schiavon, N.; Akatsuka, T.; Yuasa, T.; Takeda, T.

    2016-10-01

    Synchrotron-based high-resolution X-ray powder diffraction spectra from the body parts of a snail and bivalve (CaCO3), have been recorded with Pilatus area detector. Experiments were performed at Desy, Hamburg, Germany, utilizing the Resonant and Diffraction beamline (P9), with 15 keV X-rays (λ=0.82666 Å). The external shell of these living organisms, is composed of calcium carbonate, which carries strong biological signal. It consists of some light elements, such as, Ca, C and O, which constitute part of the soft tissue and other trace elements. The knowledge of these diffraction patterns and hence the understanding of structures at molecular level are enormous. The application of synchrotron radiation to powder diffraction is well suited for samples of biological nature via changes in their patterns and also to investigate crystallographic phase composition. With the use of Rietveld refinement procedure, to the high-resolution diffraction spectra, we were able to extract the lattice parameters of orthorhombic polymorph of CaCO3, the most abundant mineral produced by these living organisms. The small size of the crystallite is a very important factor related to the biological structure. The natural model presents a combination of organic and inorganic phases with nanometer size. For the present study, we also used the scanning electron microscopy (SEM) to explore the associated morphology of the snail and bivalve.

  2. Structural studies of lithium zinc borohydride by neutron powder diffraction, Raman and NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ravnsbaek, D.B. [Center for Materials Crystallography (CMC), Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C (Denmark); Frommen, C. [Institute for Energy Technology, P.O. Box 40, N-2027 Kjeller (Norway); Reed, D. [School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham, B15 2TT (United Kingdom); Filinchuk, Y. [Center for Materials Crystallography (CMC), Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C (Denmark); Swiss-Norwegian Beam Lines at ESRF, BP-220, 38043 Grenoble (France); Institute of Condensed Matter and Nanosciences, Universite Catholique de Louvain, 1 Place L. Pasteur, B-1348, Louvain-la-Neuve (Belgium); Sorby, M.; Hauback, B.C. [Institute for Energy Technology, P.O. Box 40, N-2027 Kjeller (Norway); Jakobsen, H.J. [Instrument Centre for Solid-State NMR Spectroscopy and Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C (Denmark); Book, D. [School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham, B15 2TT (United Kingdom); Besenbacher, F. [Interdisciplinary Nanoscience Center (iNANO) and Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); Skibsted, J. [Instrument Centre for Solid-State NMR Spectroscopy and Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C (Denmark); Jensen, T.R., E-mail: trj@chem.au.dk [Center for Materials Crystallography (CMC), Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C (Denmark)

    2011-09-15

    Research highlights: > Structural study of the first interpenetrated framework hydride, LiZn{sub 2}(BH{sub 4}){sub 5} > Determination of deuterium positions and revision of crystal structure by PND. > Raman spectroscopy confirms the presence of isolated [Zn{sub 2}(BD{sub 4}){sub 5}]-bar complex anions. > Determination of quadrupole coupling parameters and chemical shifts by {sup 11}B MAS NMR. - Abstract: The crystal structure of LiZn{sub 2}(BH{sub 4}){sub 5} is studied in detail using a combination of powder neutron diffraction (PND), Raman spectroscopy, and {sup 11}B MAS NMR spectroscopy on LiZn{sub 2}(BH{sub 4}){sub 5} and LiZn{sub 2}({sup 11}BD{sub 4}){sub 5}. The aim is to obtain detailed structural knowledge of the first interpenetrated framework hydride compound, LiZn{sub 2}(BD{sub 4}){sub 5} which consists of doubly interpenetrated 3D frameworks built from dinuclear complex ions [Zn{sub 2}(BD{sub 4}){sub 5}]{sup -} and lithium ions. The positions of the deuterium atoms are determined using Rietveld refinement of the PND data and the orientation of one of the four independent BD{sub 4}{sup -} groups is revised. The current data reveal that the structure of [Zn{sub 2}(BD{sub 4}){sub 5}]{sup -} is more regular than previously reported, as are also the coordinations around the Zn and Li atoms. Both Zn and Li atoms are found to coordinate to the BD{sub 4}{sup -} units via the tetrahedral edges. Some distortion of the angles within the BD{sub 4} units is observed, relative to the expected angles of 109.4 for the ideal tetrahedral coordination. Raman spectroscopy confirms bending and stretching modes from the expected terminal and bridging bidentate BH{sub 4}{sup -} and BD{sub 4}{sup -} units. The {sup 11}B MAS NMR spectrum of the satellite transitions resolves two distinct manifolds of spinning sidebands, which allows estimation of the {sup 11}B quadrupole coupling parameters and isotropic chemical shifts for the four distinct {sup 11}B sites of [Zn{sub 2}(BD

  3. Disorder in the composite crystal structure of the manganese `disilicide' MnSi1.73 from powder X-ray diffraction data.

    Science.gov (United States)

    Akselrud, L; Cardoso Gil, R; Wagner-Reetz, M; Grin, Yu

    2015-12-01

    The crystal structure of the higher manganese silicide MnSi1.7 (known in the literature as HMS) is investigated in samples with different compositions obtained by different techniques at temperatures not higher than 1273 K. Powder X-ray diffraction was applied. The crystal structure is described as incommensurate composite. In addition to the ordered model already known in the literature, the partial disorder in the silicon substructure was detected and described introducing an additional atomic site with a different modulation function.

  4. Antiferroelastic structural transitions in PrAlO{sub 3} by means of neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, S. [Department of Physics, Graduate School of Sciences, Kyushu University, 33, Fukuoka 812-8581 (Japan); Neutron Scattering Laboratory, ISSP, University of Tokyo, Tokai, Ibaraki, 319-1106 (Japan); Hidaka, M. [Department of Physics, Graduate School of Sciences, Kyushu University, 33, Fukuoka 812-8581 (Japan); Yoshizawa, H. [Neutron Scattering Laboratory, ISSP, University of Tokyo, Tokai, Ibaraki, 319-1106 (Japan); Wanklyn, B.M. [Clarendon Laboratory, Department of Physics, University of Oxford, Oxford, OX1 3PU (United Kingdom)

    2006-02-01

    Structural phase transitions of the perovskite-type PrAlO{sub 3} have been studied by using neutron diffraction. The results show that, on cooling, the structures are successively transformed from R anti 3c (Phase II) to Imma (Phase III), Imma (Phase IV), I4/mcm (Phase V) by the 215-K, 153-K, and 122-K transitions. The tilting schemes in Phase III, IV and V are mainly characterized by ({psi}{sub a} = {psi}{sub c}, {psi}{sub b} = 0), ({psi}{sub a} {ne} {psi}{sub c}, {psi}{sub b} = 0), and ({psi}{sub c}, {psi}{sub a} = {psi}{sub b} = 0), respectively, where {psi}{sub a}, {psi}{sub b} and {psi}{sub c} are rotational angles around a-, b-, and c-primitive axes of the AlO{sub 6} octahedron. The refreezes of the condensed R{sub 25} {sub {sup y}} and R {sub 25} {sub {sup x}} optical soft modes occurring at about 215 K and 122 K are interpreted by correlation with the cooperative Jahn-Teller distortion (JTD) of the Pr {sup 3+}-4f orbitals in the PrO {sub 12} polyhedra. The phase IV is characterized as an intermediate state, in which the {psi}{sub a} tilts are continuously reduced by the JTD and disappear just above the 122-K transition. The easy mobility of the domain walls suggests the PrAlO {sub 3} crystal to be of antiferroelastic nature, an unusual property that results from the cooperative displacements of O ions induced by the correlation between the antiphase tilts along primitive axes of the AlO {sub 6} octahedra and the JTD around Pr {sup +3} ions in PrO {sub 12} polyhedra. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  5. Quantum-chemical calculations and electron diffraction study of the equilibrium molecular structure of vitamin K3

    Science.gov (United States)

    Khaikin, L. S.; Tikhonov, D. S.; Grikina, O. E.; Rykov, A. N.; Stepanov, N. F.

    2014-05-01

    The equilibrium molecular structure of 2-methyl-1,4-naphthoquinone (vitamin K3) having C s symmetry is experimentally characterized for the first time by means of gas-phase electron diffraction using quantum-chemical calculations and data on the vibrational spectra of related compounds.

  6. Solution of Ge(111)-(4x4)-Ag structure using direct methods applied to X-ray diffraction data

    DEFF Research Database (Denmark)

    Collazo-Davila, C.; Grozea, D.; Marks, L.D.

    1998-01-01

    A structure model for the Ge(111)-(4 x 4)-Ag surface is proposed. The model was derived by applying direct methods to surface X-ray diffraction data. It is a missing top layer reconstruction with six Ag atoms placed on Ge substitutional sites in one triangular subunit of the surface unit cell...

  7. Structural analysis of a melaminium polyphosphate from X-ray powder diffraction and solid-state NMR data

    NARCIS (Netherlands)

    Brodski, V.; Peschar, R.; Schenk, H.; Brinkmann, A.; Bloemberg, T.G.; Eck, E.R.H. van; Kentgens, A.P.M.

    2005-01-01

    The crystal structure of the environmentally friendly flame retardant melaminium polyphosphate (MPoly) (2,4,6-triamino-1,3,5-triazinium-PO3)(n) was determined by a direct-space global optimization technique from X-ray powder diffraction data. Solid-state NMR was used to corroborate the proposed

  8. [Protein phosphatases: structure and function].

    Science.gov (United States)

    Bulanova, E G; Budagian, V M

    1994-01-01

    The process of protein and enzyme systems phosphorylation is necessary for cell growth, differentiation and preparation for division and mitosis. The conformation changes of protein as a result of phosphorylation lead to increased enzyme activity and enhanced affinity to substrates. A large group of enzymes--protein kinases--is responsible for phosphorylation process in cell, which are divided into tyrosine- and serine-threonine-kinases depending on their ability to phosphorylate appropriate amino acid residues. In this review has been considered the functional importance and structure of protein phosphatases--enzymes, which are functional antagonists of protein kinases.

  9. ON THE CHARACTERIZATION OF METALLIC SUPERLATTICE STRUCTURES BY X—RAY DIFFRACTION

    Institute of Scientific and Technical Information of China (English)

    MINGXU; WenxueYU; 等

    1999-01-01

    To solve the problem on the microstructural characterization of metallic superlattices,taking the NiFe/Cu superlattices as example,we show that the sturctures of metallic superlattices can be characterized exactly by combining low-angle X-ray diffraction with high-angle X-ray diffraction.First,we determine exactly the total film thickness by a straightforward and precise method based on a modified Bragg law from the subsidiary maxima around the low-angle X-ray diffraction peak.Then.by combining with the simulation of high-angle X-ray diffraction.we obtain the sturctural parameters such as the superlattice period,the sublayer and buffer thickness,This characterization procedure is also applicable to other types of metallic superlattices.

  10. Crystal Structure and X-ray Powder Diffraction Data for Rare Earth Compound PrNiSn

    Institute of Scientific and Technical Information of China (English)

    1999-01-01

    The compound PrNiSn was studied by X-ray powder diffraction technique. The crystal structure and the X-ray diffraction data for this compound at room temperature were reported. The compound PrNiSn is orthorhombic with lattice parameters a=0.74569(3) nm, b=0.76851(5) nm, c=0.45676(8) nm, V=0.26176 nm3, Z=4 and Dx=8.076 g·cm-3, space group Pna21(33). The figure of merit FN for the compound is F30=54 (0.0093, 60).

  11. Structure and Function of Glucansucrases

    Science.gov (United States)

    Dijkstra, B. W.; Vujičić-Žagar, A.

    2008-03-01

    Glucansucrases are relatively large (~160 kDa) extracellular enzymes produced by lactic acid bacteria. Using sucrose as a substrate they synthesize high molecular mass glucose polymers, called α-glucans, which allow the bacteria to adhere to surfaces and create a biofilm. The glucan polymers are of importance for the food and dairy industry as thickening and jellying agents. An overview is given of the current insights into the structure and functioning of these and related enzymes.

  12. Optical electromagnetic vector-field modeling for the accurate analysis of finite diffractive structures of high complexity

    DEFF Research Database (Denmark)

    Dridi, Kim; Bjarklev, Anders Overgaard

    1999-01-01

    An electromagnetic vector-field modle for design of optical components based on the finite-difference-time-domain method and radiation integrals in presented. Its ability to predict the optical electromagnetic dynamics in structures with complex material distribution is demonstrated. Theoretical...... and numerical investigations of finite-length surface-relief structures embedded in polymer dielectric waveguiding materials are presented. The importance of several geometric parameter dependencies is indicated as far-field power distributions are rearranged between diffraction orders. The influences...

  13. Distinguishing crystallite size effects from those of structural disorder on the powder X-ray diffraction patterns of layered materials

    Indian Academy of Sciences (India)

    Sylvia Britto; Sumy Joseph; P Vishnu Kamath

    2010-09-01

    Both crystallite size effects and structural disorder contribute to the broadening of lines in the powder X-ray diffraction (PXRD) patterns of layered materials. Stacking faults, in particular, are ubiquitous in layered materials and aside from broadening also induce peaks due to select reflections to shift away from the Bragg positions. The effect of structural disorder has to be suitably discounted before the application of the Scherrer formula for the estimation of crystallite size.

  14. Direct determination of intermolecular structure of ethanol adsorbed in micropores using X-ray diffraction and reverse Monte Carlo analysis

    OpenAIRE

    Iiyama, Taku; Hagi, Kousuke; Urushibara, Takafumi; Ozeki, Sumio

    2009-01-01

    The intermolecular structure of C(2)H(5)OH molecules confined in slit-shaped graphitic micropore of activated carbon fiber was investigated by in situ X-ray diffraction (XRD) measurement and reverse Monte Carlo (RMC) analysis. The pseudo-3-dimensional intermolecular structure Of C(2)H(5)OH adsorbed in the micropores was determined by applying the RMC analysis to XRD data, assuming a simple slit-shaped space composed of double graphene sheets. The results were consistent with conventional Mont...

  15. EuTiO3 magnetic structure studied by neutron powder diffraction and resonant x-ray scattering

    Science.gov (United States)

    Scagnoli, Valerio; Allieta, Mattia; Walker, Helen; Scavini, Marco; Katsufuji, Takuro; Sagarna, Leyre; Zaharko, Oksana; Mazzoli, Claudio

    2012-09-01

    We combine neutron powder diffraction and x-ray single-crystal magnetic diffraction at the Eu L2 edge to scrutinize the magnetic motif of the Eu ions in magnetoelectric EuTiO3. Our measurements are consistent with an antiferromagnetic G-type pattern with the Eu magnetic moments ordering along the a,b-plane diagonal. Recent reports of a novel transition at 2.75 K with a flop of magnetic moments upon poling the sample in an electric field cannot be confirmed for a nonpoled sample. Our neutron diffraction data do not show any significant change of the structure below the Néel temperature. Magnetoelastic coupling, if present, is therefore expected to be negligible.

  16. The use of time-resolved X-ray diffraction and sample techniques for studying the muscle structure during relaxation

    Science.gov (United States)

    Vazina, A. A.; Gadzhiev, A. M.; Gerasimov, V. S.; Gorbunova, N. P.; Sergienko, P. M.; Korneev, V. N.; Aulchenko, V. M.; Baru, S. E.

    1995-02-01

    The use of the modern time-resolved X-ray diffraction and sample technique has played an important role in studying muscle structures during contraction at various physiological conditions. We represent time-resolved X-ray data on equatorial diffraction and tension response of the frog sartorius muscle during relaxation. The measurements of the time-course of the intensity change of reflections (1,0), (1,1) and the background under them give a possibility to study the effect of potentiation of contraction by repetitive stimulation in fresh and tired muscles. Model calculations of meridional diffraction patterns for various configurations of cross-bridges in the relaxation phase were carried out.

  17. Classifying and assembling two-dimensional X-ray laser diffraction patterns of a single particle to reconstruct the three-dimensional diffraction intensity function: resolution limit due to the quantum noise

    Science.gov (United States)

    Tokuhisa, Atsushi; Taka, Junichiro; Kono, Hidetoshi; Go, Nobuhiro

    2012-01-01

    A new two-step algorithm is developed for reconstructing the three-dimensional diffraction intensity of a globular biological macromolecule from many experimentally measured quantum-noise-limited two-dimensional X-ray laser diffraction patterns, each for an unknown orientation. The first step is classification of the two-dimensional patterns into groups according to the similarity of direction of the incident X-rays with respect to the molecule and an averaging within each group to reduce the noise. The second step is detection of common intersecting circles between the signal-enhanced two-dimensional patterns to identify their mutual location in the three-dimensional wavenumber space. The newly developed algorithm enables one to detect a signal for classification in noisy experimental photon-count data with as low as ∼0.1 photons per effective pixel. The wavenumber of such a limiting pixel determines the attainable structural resolution. From this fact, the resolution limit due to the quantum noise attainable by this new method of analysis as well as two important experimental parameters, the number of two-dimensional patterns to be measured (the load for the detector) and the number of pairs of two-dimensional patterns to be analysed (the load for the computer), are derived as a function of the incident X-ray intensity and quantities characterizing the target molecule. PMID:22514069

  18. Hydration structure in concentrated aqueous lithium chloride solutions: A reverse Monte Carlo based combination of molecular dynamics simulations and diffraction data

    Science.gov (United States)

    Harsányi, I.; Pusztai, L.

    2012-11-01

    We report on a comparison of three interaction potential models of water (SPC/E, TIP4P-2005, and SWM4-DP) for describing the structure of concentrated aqueous lithium chloride solutions. Classical molecular dynamics simulations have been carried out and total scattering structure factors, calculated from the particle configurations, were compared with experimental diffraction data. Later, reverse Monte Carlo structural modelling was applied for refining molecular dynamics results, so that particle configurations consistent with neutron and X-ray diffraction data could be prepared that, at the same time, were as close as possible to the final stage of the molecular dynamics simulations. Partial radial distribution functions, first neighbors, and angular correlations were analysed further from the best fitting particle configurations. It was found that none of the water potential models describe the structure perfectly; overall, the SWM4-DP model seems to be the most promising. At the highest concentrations the SPC/E model appears to provide the best approximation of the water structure, whereas the TIP4P-2005 model proved to be the most successful for estimating the lithium-oxygen partial radial distribution function at each concentration.

  19. Molecular structure of cotinine studied by gas electron diffraction combined with theoretical calculations

    Science.gov (United States)

    Takeshima, Tsuguhide; Takeuchi, Hiroshi; Egawa, Toru; Konaka, Shigehiro

    2007-09-01

    The molecular structure of cotinine (( S)-1-methyl-5-(3-pyridinyl)-2-pyrrolidinone), the major metabolite of nicotine, has been determined at about 182 °C by gas electron diffraction combined with MP2 and DFT calculations. The diffraction data are consistent with the existence of the (ax, sc), (ax, ap), (eq, sp) and (eq, ap) conformers, where ax and eq indicate the configuration of the pyrrolidinone ring by means of the position (axial and equatorial) of the pyridine ring, and sc, sp and ap distinguish the isomers arising from the internal rotation around the bond connecting the two rings. The (CH 3)NCCC(N) dihedral angles, ϕ, of the (ax, sc) and (eq, sp) conformers were determined independently to be 158(12)° and 129(13)°, respectively, where the numbers in parentheses are three times the standard errors, 3 σ. According to the MP2 calculations, the corresponding dihedral angles for the (ax, ap) and (eq, ap) conformers were assumed to differ by 180° from their syn counterparts. The ratios x(ax, sc)/ x(ax, ap) and x(eq, sp)/ x(eq, ap) were taken from the theoretically estimated free energy differences, Δ G, where x is the abundance of the conformer. The resultant abundances of (ax, sc), (ax, ap), (eq, sp) and (eq, ap) conformers are 34(6)%, 21% (d.p.), 28% (d.p.), and 17% (d.p.), respectively, where d.p. represents dependent parameters. The determined structural parameters ( rg (Å) and ∠ α (°)) of the most abundant conformer, (ax, sc), are as follows: r(N sbnd C) pyrrol = 1.463(5); r(N sbnd C methyl) = 1.457(←); r(N sbnd C( dbnd O)) = 1.384(12); r(C dbnd O) = 1.219(5); = 1.541(3); r(C pyrrolsbnd C pyrid) = 1.521(←); = 1.396(2); = 1.343(←); ∠(CNC) pyrrol = 113.9(11); ∠CCC pyrrol(-C pyrid) = 103.6(←); ∠NCO = 124.1(13); ∠NC pyrrolC pyrid = 113.1(12); ∠C pyrrolC pyrrolC pyrid = 113.3(←); ∠(CNC) pyrid = 117.1(2); = 124.4(←); ∠C methylNC( dbnd O) = ∠C methylNC(-C pyrid) = 122.8(d.p.); ∠NC( dbnd O)C = 107.1(d.p.); ∠NC pyrrol

  20. Exclusive $J/\\psi$ Production in Diffractive Process with AdS/QCD Holographic Wave Function in BLFQ

    CERN Document Server

    Xie, Ya-ping; Zhao, Xingbo

    2016-01-01

    The AdS/QCD holographic wave function of basis light-front quantization (BLFQ) for vector meson $J/\\psi$ is applied in this manuscript. The exclusive production of $J/\\psi$ in diffractive process is computed in dipole model with AdS/QCD holographic wave function. We use IP-Sat and IIM model in the calculation of the differential cross section of the dipole scattering off the proton. The prediction of AdS/QCD holographic wave function in BLFQ gives a good agreement to the experimental data.

  1. Fourier transform photoelectron diffraction and its application to molecular orbitals and surface structure

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Xin [Pennsylvania State Univ., University Park, PA (United States)

    1998-11-30

    Photoemission intensities from the molecular orbitals of c(2x2)CO/Pt(111) over a wide photon energy range were measured and analyzed by the same methods developed for structural studies using core levels. The 4{sigma} orbital center of gravity is found to be concentrated between the C and O atoms, while that of the 5{sigma} orbital lies between the C atom and the Pt surface. The C 1s photoelectron diffraction was used to determine the adsorption geometry. The earlier ambiguity that multiple scattering is needed to correctly model a {chi} curve while single scattering is sufficient for understanding major peaks in the ARPEFS-FTS is clarified by studying the clean Ni(111) surface. In the normal emission case, several different combinations of scattering events have similar path length differences (PLDs), and can either cancel each other or enhance the corresponding FT peak. In the off-normal case the degeneracy is greatly reduced due to the lower degree of symmetry. In normal emission AR PEFS, up to third order multiple scattering is needed to describe fully both the {chi} curve and its FT spectrum. To improve the spectral resolution in the ARPEFS-FT analysis, several new spectral analysis methods are introduced. With both autocorrelation autoregression (ACAR) and autocorrelation eigenvector (ACE), we can produce a reliable power spectrum by following the order-closing procedure. The best spectra are usually obtained when the autocorrelation sequence is computed with lags up to half the data range. A simple way of determining surface adsorption sites is proposed as follows: First use a single scattering cluster for possible adsorption sites to construct the geometrical PLDs from the strong backscattering events; then compare these PLDs with those obtained from the ARPEFS-FT analysis of the experimental data. After the preferred adsorption site is determined, fine tune the interlayer distances according to the positional R-factor.

  2. Visualizing the structural evolution of LSM/xYSZ composite cathodes for SOFC by in-situ neutron diffraction.

    Science.gov (United States)

    Chen, Yan; Yang, Ling; Ren, Fei; An, Ke

    2014-06-05

    Thermal stability of composite cathodes for solid oxide fuel cells, the mixtures of (La0.8Sr0.2)0.95MnO(3-δ) (LSM) and (Y2O3)(x)(ZrO2)(1-x) (xYSZ, x = 3, 6, 8 and 10), is determined using in-situ neutron diffraction. Thanks to the most advanced high flux neutron source, our work highlights the visualization of the phase evolutions in heterogeneous material systems at high temperatures, along with the analysis of the diffusion activities of transition metal ions that reveal the reaction mechanism and kinetics. It is found that the tetragonal-to-cubic phase transition in YSZ at T > 900°C leads to a heterogeneous redistribution of Mn ions. The subsequent reaction of LSM and YSZ occurring at T > 1100°C is revealed as a three-stage kinetic process, yielding La2Zr2O7, SrZrO3 and MnO. The diffusion activities of Y, Mn and La ions in the heterogeneous systems at elevated temperatures are derived by the structural analysis, and the three-stage reaction of YSZ and LSM is found strongly correlated to ions' behaviors as functions of temperature.

  3. Network structure of molybdate glasses by neutron and X-ray diffraction and reverse Monte Carlo modelling

    Science.gov (United States)

    Fabian, M.; Svab, E.; Krezhov, K.

    2016-09-01

    Rare-earth molybdate glasses have been prepared by rapid quench technique, the network structure was investigated by neutron and high-energy X-ray diffraction. For data evaluation the reverse Monte Carlo simulation technique was applied to obtain a possible 3dimensional network configuration, which is consistent with the experimental data. From the modelling the partial atomic correlation functions giJ(r) and the coordination number distributions CNij have been revealed. Formation of MoO4 (55%) and MoO6 (25%) units was established for the binary 90MoO3-10Nd2O3 glass. The B-O first neighbour distribution show a relatively broad first neighbour distance at 1.40A, the average coordination numbers show the presents of trigonal BO3 and tetrahedral BO4 groups. For 50MoO3-25Nd2O3-25B2O3 sample mixed MoO4-BO4 and MoO4-BO3 linkages form pronounced intermediate-range order.

  4. Ammonium azide: a commented example of an Ab initio structure (Re-) determination from X-ray powder diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Salim de Amorim, H.; Amaral, M.R. do [Instituto de Fisica, Universidade Federal do Rio de Janeiro, CP 68528, 21495-970 Rio de Janeiro (Brazil); Pattison, P. [Institute of Crystallography, BSP, University of Laussane, CH-1015, Laussane (Switzerland); Pereira L, I.; Mendes, J.C. [Departamento de Geologia, Universidade Federal do Rio de Janeiro, 21949-900, Rio de Janeiro (Brazil)

    2002-07-01

    The structure of ammonium azide (NH{sub 4})N{sub 3} was (re-)determined ab initio from x-ray powder diffraction experiment using synchrotron radiation. We tried to detail and comment the different steps involved in the structure determination. The compound crystallize in the orthorhombic Pmna space group (no.53) with a = 8.937(1) A, b= 3.8070(5) A, c = 8.664(1) A, V = 294.79(7) A{sup 3}; Z= 4. It was possible to locate and refine the hydrogen coordinates, in two different approaches, and to establish the H-bonds. The final structural parameters are in good agreement with previous results based on three-dimensional neutron diffraction. (Author)

  5. Mitochondria: isolation, structure and function.

    Science.gov (United States)

    Picard, Martin; Taivassalo, Tanja; Gouspillou, Gilles; Hepple, Russell T

    2011-09-15

    Mitochondria are complex organelles constantly undergoing processes of fusion and fission, processes that not only modulate their morphology, but also their function. Yet the assessment of mitochondrial function in skeletal muscle often involves mechanical isolation of the mitochondria, a process which disrupts their normally heterogeneous branching structure and yields relatively homogeneous spherical organelles. Alternatively, methods have been used where the sarcolemma is permeabilized and mitochondrial morphology is preserved, but both methods face the downside that they remove potential influences of the intracellular milieu on mitochondrial function. Importantly, recent evidence shows that the fragmented mitochondrial morphology resulting from routine mitochondrial isolation procedures used with skeletal muscle alters key indices of function in a manner qualitatively similar to mitochondria undergoing fission in vivo. Although these results warrant caution when interpreting data obtained with mitochondria isolated from skeletal muscle, they also suggest that isolated mitochondrial preparations might present a useful way of interrogating the stress resistance of mitochondria. More importantly, these new findings underscore the empirical value of studying mitochondrial function in minimally disruptive experimental preparations. In this review, we briefly discuss several considerations and hypotheses emerging from this work.

  6. Atomic structure solution of the complex quasicrystal approximant Al77Rh15Ru8 from electron diffraction data.

    Science.gov (United States)

    Samuha, Shmuel; Mugnaioli, Enrico; Grushko, Benjamin; Kolb, Ute; Meshi, Louisa

    2014-12-01

    The crystal structure of the novel Al77Rh15Ru8 phase (which is an approximant of decagonal quasicrystals) was determined using modern direct methods (MDM) applied to automated electron diffraction tomography (ADT) data. The Al77Rh15Ru8 E-phase is orthorhombic [Pbma, a = 23.40 (5), b = 16.20 (4) and c = 20.00 (5) Å] and has one of the most complicated intermetallic structures solved solely by electron diffraction methods. Its structural model consists of 78 unique atomic positions in the unit cell (19 Rh/Ru and 59 Al). Precession electron diffraction (PED) patterns and high-resolution electron microscopy (HRTEM) images were used for the validation of the proposed atomic model. The structure of the E-phase is described using hierarchical packing of polyhedra and a single type of tiling in the form of a parallelogram. Based on this description, the structure of the E-phase is compared with that of the ε6-phase formed in Al-Rh-Ru at close compositions.

  7. The structure and function of fungal cells

    Science.gov (United States)

    Nozawa, Y.

    1984-01-01

    The structure and function of fungal cell walls were studied with particular emphasis on dermatophytes. Extraction, isolation, analysis, and observation of the cell wall structure and function were performed. The structure is described microscopically and chemically.

  8. Tissue Factor Structure and Function

    Directory of Open Access Journals (Sweden)

    Saulius Butenas

    2012-01-01

    Full Text Available Tissue factor (TF is an integral membrane protein that is essential to life. It is a component of the factor VIIa-TF complex enzyme and plays a primary role in both normal hemostasis and thrombosis. With a vascular injury, TF becomes exposed to blood and binds plasma factor VIIa, and the resulting complex initiates a series of enzymatic reactions leading to clot formation and vascular sealing. Many cells, both healthy, and tumor cells, produce detectable amounts of TF, especially when they are stimulated by various agents. Despite the relative simplicity and small size of TF, there are numerous contradictory reports about the synthesis and presentation of TF on blood cells and circulation in normal blood either on microparticles or as a soluble protein. Another subject of controversy is related to the structure/function of TF. It has been almost commonly accepted that cell-surface-associated TF has low (if any activity, that is, is “encrypted” and requires specific conditions/reagents to become active, that is, “decrypted.” However there is a lack of agreement related to the mechanism and processes leading to alterations in TF function. In this paper TF structure, presentation, and function, and controversies concerning these features are discussed.

  9. Insights into Photosystem II from Isomorphous Difference Fourier Maps of Femtosecond X-ray Diffraction Data and Quantum Mechanics/Molecular Mechanics Structural Models.

    Science.gov (United States)

    Wang, Jimin; Askerka, Mikhail; Brudvig, Gary W; Batista, Victor S

    2017-02-10

    Understanding structure-function relations in photosystem II (PSII) is important for the development of biomimetic photocatalytic systems. X-ray crystallography, computational modeling, and spectroscopy have played central roles in elucidating the structure and function of PSII. Recent breakthroughs in femtosecond X-ray crystallography offer the possibility of collecting diffraction data from the X-ray free electron laser (XFEL) before radiation damage of the sample, thereby overcoming the main challenge of conventional X-ray diffraction methods. However, the interpretation of XFEL data from PSII intermediates is challenging because of the issues regarding data-processing, uncertainty on the precise positions of light oxygen atoms next to heavy metal centers, and different kinetics of the S-state transition in microcrystals compared to solution. Here, we summarize recent advances and outstanding challenges in PSII structure-function determination with emphasis on the implementation of quantum mechanics/molecular mechanics techniques combined with isomorphous difference Fourier maps, direct methods, and high-resolution spectroscopy.

  10. Imaging molecular structure through femtosecond photoelectron diffraction on aligned and oriented gas-phase molecules.

    Science.gov (United States)

    Boll, Rebecca; Rouzée, Arnaud; Adolph, Marcus; Anielski, Denis; Aquila, Andrew; Bari, Sadia; Bomme, Cédric; Bostedt, Christoph; Bozek, John D; Chapman, Henry N; Christensen, Lauge; Coffee, Ryan; Coppola, Niccola; De, Sankar; Decleva, Piero; Epp, Sascha W; Erk, Benjamin; Filsinger, Frank; Foucar, Lutz; Gorkhover, Tais; Gumprecht, Lars; Hömke, André; Holmegaard, Lotte; Johnsson, Per; Kienitz, Jens S; Kierspel, Thomas; Krasniqi, Faton; Kühnel, Kai-Uwe; Maurer, Jochen; Messerschmidt, Marc; Moshammer, Robert; Müller, Nele L M; Rudek, Benedikt; Savelyev, Evgeny; Schlichting, Ilme; Schmidt, Carlo; Scholz, Frank; Schorb, Sebastian; Schulz, Joachim; Seltmann, Jörn; Stener, Mauro; Stern, Stephan; Techert, Simone; Thøgersen, Jan; Trippel, Sebastian; Viefhaus, Jens; Vrakking, Marc; Stapelfeldt, Henrik; Küpper, Jochen; Ullrich, Joachim; Rudenko, Artem; Rolles, Daniel

    2014-01-01

    This paper gives an account of our progress towards performing femtosecond time-resolved photoelectron diffraction on gas-phase molecules in a pump-probe setup combining optical lasers and an X-ray free-electron laser. We present results of two experiments aimed at measuring photoelectron angular distributions of laser-aligned 1-ethynyl-4-fluorobenzene (C(8)H(5)F) and dissociating, laser-aligned 1,4-dibromobenzene (C(6)H(4)Br(2)) molecules and discuss them in the larger context of photoelectron diffraction on gas-phase molecules. We also show how the strong nanosecond laser pulse used for adiabatically laser-aligning the molecules influences the measured electron and ion spectra and angular distributions, and discuss how this may affect the outcome of future time-resolved photoelectron diffraction experiments.

  11. Time-of-Flight Three Dimensional Neutron Diffraction in Transmission Mode for Mapping Crystal Grain Structures

    DEFF Research Database (Denmark)

    Cereser, Alberto; Strobl, Markus; Hall, Stephen A.

    2017-01-01

    constituting the material. This article presents a new non-destructive 3D technique to study centimeter-sized bulk samples with a spatial resolution of hundred micrometers: time-of-flight three-dimensional neutron diffraction (ToF 3DND). Compared to existing analogous X-ray diffraction techniques, ToF 3DND...... enables studies of samples that can be both larger in size and made of heavier elements. Moreover, ToF 3DND facilitates the use of complicated sample environments. The basic ToF 3DND setup, utilizing an imaging detector with high spatial and temporal resolution, can easily be implemented at a time....... The reconstruction algorithms have been validated by reconstructing two stacked Co-Ni-Ga single crystals, and by comparison with a grain map obtained by post-mortem electron backscatter diffraction (EBSD)....

  12. Imaging Molecular Structure through Femtosecond Photoelectron Diffraction on Aligned and Oriented Gas-Phase Molecules

    CERN Document Server

    Boll, R; Adolph, M; Anielski, D; Aquila, A; Bari, S; Bomme, C; Bostedt, C; Bozek, J D; Chapman, H N; Christensen, L; Coffee, R; Coppola, N; De, S; Decleva, P; Epp, S W; Erk, B; Filsinger, F; Foucar, L; Gorkhover, T; Gumprecht, L; Hoemke, A; Holmegaard, L; Johnsson, P; Kienitz, J S; Kierspel, T; Krasniqi, F; Kuehnel, K -U; Maurer, J; Messerschmidt, M; Moshammer, R; Mueller, Nele L M; Rudek, B; Savelyev, E; Schlichting, I; Schmidt, C; Scholz, F; Schorb, S; Schulz, J; Seltmann, J; Stener, M; Stern, S; Techert, S; Thogersen, J; Trippel, S; Viefhaus, J; Vrakking, M; Stapelfeldt, H; Kuepper, J; Ullrich, J; Rudenko, A; Rolles, D

    2014-01-01

    This paper gives an account of our progress towards performing femtosecond time-resolved photoelectron diffraction on gas-phase molecules in a pump-probe setup combining optical lasers and an X-ray Free-Electron Laser. We present results of two experiments aimed at measuring photoelectron angular distributions of laser-aligned 1-ethynyl-4-fluorobenzene (C8H5F) and dissociating, laseraligned 1,4-dibromobenzene (C6H4Br2) molecules and discuss them in the larger context of photoelectron diffraction on gas-phase molecules. We also show how the strong nanosecond laser pulse used for adiabatically laser-aligning the molecules influences the measured electron and ion spectra and angular distributions, and discuss how this may affect the outcome of future time-resolved photoelectron diffraction experiments.

  13. Time-multiplexed structured illumination using a DMD for optical diffraction tomography

    CERN Document Server

    Lee, Kyeoreh; Kim, Geon; Shin, Seungwoo; Park, YongKeun

    2016-01-01

    We present a novel illumination control technique for optical diffraction tomography (ODT). Various spatial frequencies of beam illumination were controlled by displaying time-averaged sinusoidal patterns using a digital micromirror device (DMD). Compared to the previous method using binary Lee holograms, the present method eliminates unwanted diffracted beams which may deteriorate the image quality of the ODT. We demonstrated the capability of the present method by reconstructing three-dimensional refractive index (RI) distributions of various samples, with high RI sensitivity (\\sigma_\\Delta n = 3.15 +/- 10-4), and reconstructing 3-D RI tomograms of biological samples, which provided quantitative biochemical and morphological information about the samples.

  14. Supramolecular Structure and Function 9

    CERN Document Server

    Pifat-Mrzljak, Greta

    2007-01-01

    The book is based on International Summer Schools on Biophysics held in Croatia which, contrary to other workshops centered mainly on one topic or technique, has very broad scope providing advanced training in areas related to biophysics. This volume is presenting papers in the field of biophysics for studying biological phenomena by using physical methods (NMR, EPR, FTIR, Mass Spectrometry, etc.) and/or concepts (predictions of protein-protein interactions, virtual ligand screening etc.). The interrelationship of supramolecular structures and there functions is enlightened by applications of principals of these physical methods in the biophysical and molecular biology context.

  15. A 3D profile function suitable for integration of neutron time-of-flight single crystal diffraction peaks

    Science.gov (United States)

    Gutmann, Matthias J.

    2017-03-01

    A 3D profile function is presented suitable to integrate reflections arising in time-of-flight (TOF) single crystal neutron diffraction experiments. In order to account for the large asymmetry of the peak shape in the TOF direction, a 3D Gaussian ellipsoid in the pixel (x, z) and time-of-flight coordinates is convoluted with a rising and falling exponential along the time-of-flight direction. An analytic expression is derived, making it suitable for least-squares fitting. The application of this function in detector space or reciprocal space is straightforward.

  16. Effects of rare-earth co-doping on the local structure of rare-earth phosphate glasses using high and low energy X-ray diffraction.

    Science.gov (United States)

    Cramer, Alisha J; Cole, Jacqueline M; FitzGerald, Vicky; Honkimaki, Veijo; Roberts, Mark A; Brennan, Tessa; Martin, Richard A; Saunders, George A; Newport, Robert J

    2013-06-14

    Rare-earth co-doping in inorganic materials has a long-held tradition of facilitating highly desirable optoelectronic properties for their application to the laser industry. This study concentrates specifically on rare-earth phosphate glasses, (R2O3)x(R'2O3)y(P2O5)(1-(x+y)), where (R, R') denotes (Ce, Er) or (La, Nd) co-doping and the total rare-earth composition corresponds to a range between metaphosphate, RP3O9, and ultraphosphate, RP5O14. Thereupon, the effects of rare-earth co-doping on the local structure are assessed at the atomic level. Pair-distribution function analysis of high-energy X-ray diffraction data (Q(max) = 28 Å(-1)) is employed to make this assessment. Results reveal a stark structural invariance to rare-earth co-doping which bears testament to the open-framework and rigid nature of these glasses. A range of desirable attributes of these glasses unfold from this finding; in particular, a structural simplicity that will enable facile molecular engineering of rare-earth phosphate glasses with 'dial-up' lasing properties. When considered together with other factors, this finding also demonstrates additional prospects for these co-doped rare-earth phosphate glasses in nuclear waste storage applications. This study also reveals, for the first time, the ability to distinguish between P-O and P[double bond, length as m-dash]O bonding in these rare-earth phosphate glasses from X-ray diffraction data in a fully quantitative manner. Complementary analysis of high-energy X-ray diffraction data on single rare-earth phosphate glasses of similar rare-earth composition to the co-doped materials is also presented in this context. In a technical sense, all high-energy X-ray diffraction data on these glasses are compared with analogous low-energy diffraction data; their salient differences reveal distinct advantages of high-energy X-ray diffraction data for the study of amorphous materials.

  17. Tunable nano-wrinkling of chiral surfaces: Structure and diffraction optics

    Energy Technology Data Exchange (ETDEWEB)

    Rofouie, P.; Rey, A. D., E-mail: alejandro.rey@mail.mcgill.ca [Department of Chemical Engineering, McGill University, 3610 University Street, Montreal, Quebec H3A 2B2 (Canada); Pasini, D. [Department of Mechanical Engineering, McGill University, 817 Sherbrook West, Montreal, Quebec H3A 0C3 (Canada)

    2015-09-21

    Periodic surface nano-wrinkling is found throughout biological liquid crystalline materials, such as collagen films, spider silk gland ducts, exoskeleton of beetles, and flower petals. These surface ultrastructures are responsible for structural colors observed in some beetles and plants that can dynamically respond to external conditions, such as humidity and temperature. In this paper, the formation of the surface undulations is investigated through the interaction of anisotropic interfacial tension, swelling through hydration, and capillarity at free surfaces. Focusing on the cellulosic cholesteric liquid crystal (CCLC) material model, the generalized shape equation for anisotropic interfaces using the Cahn-Hoffman capillarity vector and the Rapini-Papoular anchoring energy are applied to analyze periodic nano-wrinkling in plant-based plywood free surfaces with water-induced cholesteric pitch gradients. Scaling is used to derive the explicit relations between the undulations’ amplitude expressed as a function of the anchoring strength and the spatially varying pitch. The optical responses of the periodic nano-structured surfaces are studied through finite difference time domain simulations indicating that CCLC surfaces with spatially varying pitch reflect light in a wavelength higher than that of a CCLC’s surface with constant pitch. This structural color change is controlled by the pitch gradient through hydration. All these findings provide a foundation to understand structural color phenomena in nature and for the design of optical sensor devices.

  18. Tunable nano-wrinkling of chiral surfaces: Structure and diffraction optics

    Science.gov (United States)

    Rofouie, P.; Pasini, D.; Rey, A. D.

    2015-09-01

    Periodic surface nano-wrinkling is found throughout biological liquid crystalline materials, such as collagen films, spider silk gland ducts, exoskeleton of beetles, and flower petals. These surface ultrastructures are responsible for structural colors observed in some beetles and plants that can dynamically respond to external conditions, such as humidity and temperature. In this paper, the formation of the surface undulations is investigated through the interaction of anisotropic interfacial tension, swelling through hydration, and capillarity at free surfaces. Focusing on the cellulosic cholesteric liquid crystal (CCLC) material model, the generalized shape equation for anisotropic interfaces using the Cahn-Hoffman capillarity vector and the Rapini-Papoular anchoring energy are applied to analyze periodic nano-wrinkling in plant-based plywood free surfaces with water-induced cholesteric pitch gradients. Scaling is used to derive the explicit relations between the undulations' amplitude expressed as a function of the anchoring strength and the spatially varying pitch. The optical responses of the periodic nano-structured surfaces are studied through finite difference time domain simulations indicating that CCLC surfaces with spatially varying pitch reflect light in a wavelength higher than that of a CCLC's surface with constant pitch. This structural color change is controlled by the pitch gradient through hydration. All these findings provide a foundation to understand structural color phenomena in nature and for the design of optical sensor devices.

  19. Characterization of white poplar and eucalyptus after ionic liquid pretreatment as a function of biomass loading using X-ray diffraction and small angle neutron scattering

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Xueming [Beijing Univ. of Chemical Technology (China); Duan, Yonghao [Beijing Univ. of Chemical Technology (China); He, Lilin [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Singh, Seema [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Joint BioEnergy Inst. (JBEI), Emeryville, CA (United States); Simmons, Blake [Joint BioEnergy Inst. (JBEI), Emeryville, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Cheng, Gang [Beijing Univ. of Chemical Technology (China); Joint BioEnergy Inst. (JBEI), Emeryville, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2017-02-08

    A systematic study was done to understand interactions among biomass loading during ionic liquid (IL) pretreatment, biomass type and biomass structures. White poplar and eucalyptus samples were pretreated using 1-ethyl-3-methylimidazolium acetate (EmimOAc) at 110 °C for 3 h at biomass loadings of 5, 10, 15, 20 and 25 wt%. All of the samples were chemically characterized and tested for enzymatic hydrolysis. Physical structures including biomass crystallinity and porosity were measured by X-ray diffraction (XRD) and small angle neutron scattering (SANS), respectively. SANS detected pores of radii ranging from ~25 to 625 Å, enabling assessment of contributions of pores with different sizes to increased porosity after pretreatment. Contrasting dependences of sugar conversion on white poplar and eucalyptus as a function of biomass loading were observed and cellulose crystalline structure was found to play an important role.

  20. X-ray diffraction and theoretical investigation of the Gedunin crystal structure

    Science.gov (United States)

    Carvalho, Paulo S.; Napolitano, Hamilton B.; Camargo, Ademir J.; Silva, Valter H. C.; Ellena, Javier A.; Rocha, Waldireny C.; Vieira, Paulo C.

    2012-01-01

    The Gedunin compound (C 28H 34O 6) is a natural product extracted from Trichilia pallida that has shown a wide activity. The crystallographic structure shows two conformers in the asymmetric unit, which differ in a rotation of the furan group. To understand this molecular arrangement, the density functional calculations, Molecular Electrostatic Potential (MEP) and thermodynamic function calculation have been performed at the B3LYP/6-311++g(d,p) level. Both conformers were optimized and the agreement with the experimental structure was very good, making possible further theoretical analysis of the structure. The inter-conversion between two conformers depends on the energy barrier. This process is studied in the vacuum and shows two transition states with a low energetic barrier for a potential energy curve scanning rigid around furan group: 4.37 kcal/mol and 16.52 kcal/mol. As the first transition state has a notably lower energetic barrier, the preferred inter-conversion pathway between the conformers involves the first rather than the second transition state. Understanding this transition state in detail led us to perform its optimization, showing an energetic barrier around 3.66 kcal/mol. The negative free energy and low enthalpy confirm that the process is spontaneous and exothermic. The results show that this requirement makes the existence of the two conformers in the asymmetric unit possible. The structure of molecules in the asymmetric unit is better understood when the MEP is used on the interaction between molecules. For Gedunin, both molecules have shown MEP with well-defined regions, and this behavior contributes to the observed link between molecules and for the negative regions complementing positive regions of another molecule.

  1. Neutron diffraction studies of the magnetic structure of Ho{sub 3}Pd{sub 4}Ge{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Wawrzynska, E.; Penc, B.; Hernandez-Velasco, J.; Szytula, A.; Zygmunt, A

    2003-02-17

    Ho{sub 3}Pd{sub 4}Ge{sub 4} crystallizes in the orthorhombic Gd{sub 6}Cu{sub 8}Ce{sub 8}-type of structure (space group Immm) in which the Ho atoms occupy two nonequivalent crystallographic positions: 2a and 4j. Neutron diffraction measurements indicate that the Ho moments in the 4j site below 6.7 K form a collinear antiferromagnetic structure with the magnetic moments parallel to the a axis, whereas the Ho moments in the 2a site below 5 K form a sine-wave modulated structure with the magnetic moments parallel to the c axis.

  2. Study of crystal structure at high temperature phase in KIO sub 3 crystal by synchrotron powder X-ray diffraction

    CERN Document Server

    Kasatani, H; Kuroiwa, Y; Yagi, K; Katayama, R; Terauchi, H

    2003-01-01

    The accurate crystal structure of the I-phase in KIO sub 3 crystal has been obtained at 530 K, for the first time, by the MEM/Rietveld analysis from high-energy X-ray powder-diffraction data. The crystal structure of the I-phase is the rhombohedral perovskite structure (space group R3m; Z=1). The MEM charge-density distributions reveal that the shorter I-O bond exhibits a covalent bonding character and others (I-K, K-O and longer I-O bonds) an ionic.

  3. Optical diffraction studies of crystalline structures in electron micrographs. I. Theoretical considerations.

    Science.gov (United States)

    Berger, J E

    1969-12-01

    Determination of the unit cell of crystalline particles by optical diffraction analysis of electron micrographs may establish the identity and help in approximating the molecular weight of the substances contained in the crystal. This technique may be particularly helpful when isolation and purification of the crystalline material cannot be accomplished.

  4. Imaging Molecular Structure through Femtosecond Photoelectron Diffraction on Aligned and Oriented Gas-Phase Molecules

    DEFF Research Database (Denmark)

    Boll, Rebecca; Rouzee, Arnaud; Adolph, Marcus

    2014-01-01

    This paper gives an account of our progress towards performing femtosecond time-resolved photoelectron diffraction on gas-phase molecules in a pump-probe setup combining optical lasers and an X-ray Free-Electron Laser. We present results of two experiments aimed at measuring photoelectron angular...

  5. Structure of liquid caesium-bismuth alloys studied by neutron diffraction

    NARCIS (Netherlands)

    van der Aart, SA; Verhoeven, VWJ; Verkerk, P; van der Lugt, W

    2000-01-01

    Neutron diffraction experiments were carried out for two liquid alloys with compositions CsBi and Cs3Bi2. The results indicate that probably polyanions with an average number of about two Bi atoms per cluster are formed. This result contrasts with that for liquid Cs-Sb, which contains larger chains

  6. Functions of diffraction correction and analytical solutions in nonlinear acoustic measurement

    CERN Document Server

    Alliès, Laurent; Nadi, M

    2008-01-01

    This paper presents an analytical formulation for correcting the diffraction associated to the second harmonic of an acoustic wave, more compact than that usually used. This new formulation, resulting from an approximation of the correction applied to fundamental, makes it possible to obtain simple solutions for the second harmonic of the average acoustic pressure, but sufficiently precise for measuring the parameter of nonlinearity B/A in a finite amplitude method. Comparison with other expressions requiring numerical integration, show the solutions are precise in the nearfield.

  7. Dual mode diffraction phase microscopy for quantitative functional assessment of biological cells

    Science.gov (United States)

    Talaikova, N. A.; Popov, A. P.; Kalyanov, A. L.; Ryabukho, V. P.; Meglinski, I. V.

    2017-10-01

    A diffraction phase microscopy approach with a combined use of transmission and reflection imaging modes has been developed and applied for non-invasive quantitative assessment of the refractive index of red blood cells (RBCs). We present the theoretical background of signal formation for both imaging modes, accompanied by the results of experimental studies. We demonstrate that simultaneous use of the two modes has great potential for accurate assessment of the refractive index of biological cells, and we perform a reconstruction of spatial distribution of the refractive index of RBC in 3D.

  8. Structure and function of aggrecan

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    Aggrecan is the major proteoglycan in the articular cartilage. This molecule is important in the proper functioning of articular cartilage because it provides a hydrated gel structure (via its interaction with hyaluronan and link protein) that endows the cartilage with load-bearing properties. It is also crucial in chondroskeletal morphogenesis during development. Aggrecan is a multimodular molecule expressed by chondrocytes. Its core protein is composed of three globular domains (Gl, G2, and G3) and a large extended region (CS) between G2 and G3 for glycosaminoglycan chain attachment. G1 comprises the amino terminus of the core protein. This domain has the same structural motif as link protein. Functionally, the G1 domain interacts with hyaluronan acid and link protein, forming stable ternary complexes in the extracellular matrix.G2 is homologous to the tandem repeats of G1 and of link protein and is involved in product processing. G3makes up the carboxyl terminus of the core protein. It enhances glycosaminoglycan modification and product secretion. Aggrecan plays an important role in mediating chondrocyte-chondrocyte and chondrocyte-matrix interactions through its ability to bind hyaluronan.

  9. Structure of amorphous GeSe9 by neutron diffraction and first-principles molecular dynamics: Impact of trajectory sampling and size effects

    Science.gov (United States)

    Le Roux, Sébastien; Bouzid, Assil; Kim, Kye Yeop; Han, Seungwu; Zeidler, Anita; Salmon, Philip S.; Massobrio, Carlo

    2016-08-01

    The structure of glassy GeSe9 was investigated by combining neutron diffraction with density-functional-theory-based first-principles molecular dynamics. In the simulations, three different models of N = 260 atoms were prepared by sampling three independent temporal trajectories, and the glass structures were found to be substantially different from those obtained for models in which smaller numbers of atoms or more rapid quench rates were employed. In particular, the overall network structure is based on Sen chains that are cross-linked by Ge(Se4)1/2 tetrahedra, where the latter are predominantly corner as opposed to edge sharing. The occurrence of a substantial proportion of Ge-Se-Se connections does not support a model in which the material is phase separated into Se-rich and GeSe2-rich domains. The appearance of a first-sharp diffraction peak in the Bhatia-Thornton concentration-concentration partial structure factor does, however, indicate a non-uniform distribution of the Ge-centered structural motifs on an intermediate length scale.

  10. X-ray diffraction study of nanocrystalline and amorphous structure within major and minor ampullate dragline spider silks

    Energy Technology Data Exchange (ETDEWEB)

    Sampath, Sujatha; Isdebski, Thomas; Jenkins, Janelle E.; Ayon, Joel V.; Henning, Robert W.; Orgel, Joseph P.R.O.; Antipoa, Olga; Yarger, Jeffery L. (AZU)

    2012-07-25

    Synchrotron X-ray micro-diffraction experiments were carried out on Nephila clavipes (NC) and Argiope aurantia (AA) major (MA) and minor ampullate (MiA) fibers that make up dragline spider silk. The diffraction patterns show a semi-crystalline structure with {beta}-poly(L-alanine) nanocrystallites embedded in a partially oriented amorphous matrix. A superlattice reflection 'S' diffraction ring is observed, which corresponds to a crystalline component larger in size and is poorly oriented, when compared to the {beta}-poly(L-alanine) nanocrystallites that are commonly observed in dragline spider silks. Crystallite size, crystallinity and orientation about the fiber axis have been determined from the wide-angle X-ray diffraction (WAXD) patterns. In both NC and AA, the MiA silks are found to be more highly crystalline, when compared with the corresponding MA silks. Detailed analysis on the amorphous matrix shows considerable differences in the degree of order of the oriented amorphous component between the different silks studied and may play a crucial role in determining the mechanical properties of the silks.

  11. Inferring planar disorder in close-packed structures via ε-machine spectral reconstruction theory: examples from simulated diffraction patterns.

    Science.gov (United States)

    Varn, D P; Canright, G S; Crutchfield, J P

    2013-07-01

    A previous paper detailed a novel algorithm, ε-machine spectral reconstruction theory (εMSR), that infers pattern and disorder in planar-faulted, close-packed structures directly from X-ray diffraction patterns [Varn et al. (2013). Acta Cryst. A69, 197-206]. Here εMSR is applied to simulated diffraction patterns from four close-packed crystals. It is found that, for stacking structures with a memory length of three or less, εMSR reproduces the statistics of the stacking structure; the result being in the form of a directed graph called an ε-machine. For stacking structures with a memory length larger than three, εMSR returns a model that captures many important features of the original stacking structure. These include multiple stacking faults and multiple crystal structures. Further, it is found that εMSR is able to discover stacking structure in even highly disordered crystals. In order to address issues concerning the long-range order observed in many classes of layered materials, several length parameters are defined, calculable from the ε-machine, and their relevance is discussed.

  12. Structure of the c(2x2) Mn/Ni(001) surface alloy by quantitative photoelectron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Banerjee, S.; Denlinger, J.; Chen, X. [Univ. of Wisconsin, Milwaukee, WI (United States)] [and others

    1997-04-01

    Surface alloys are two-dimensional metallic systems that can have structures that are unique to the surface, and have no counterpart in the bulk binary phase diagram. A very unusual structure was reported for the Mn-Ni system, based on a quantitative LEED structure determination, which showed that the Mn atoms were displaced out of the surface by a substantial amount. This displacement was attributed to a large magnetic moment on the Mn atoms. The structure of the Mn-Ni surface alloy was proposed to be based on a bulk termination model. Magnetic measurements on the Mn-Ni surface alloys, however, showed conclusively that the magnetic structure of these surface alloys is completely different from the bulk alloy analogs. For example, bulk MnNi is an antiferromagnet, whereas the surface alloy is ferromagnetic. This suggests that the proposed structure based on bulk termination, may not be correct. X-ray Photoelectron Diffraction (XPD) techniques were used to investigate this structure, using both a comparison to multiple scattering calculations and photoelectron holography. In this article the authors present some of the results from the quantitative analysis of individual diffraction patterns by comparison to theory.

  13. Deuteron Spin Structure Functions at Small Bjorken-x

    CERN Document Server

    Edelmann, J; Weise, W

    1998-01-01

    We investigate polarized deuteron structure functions at small values of the Bjorken variable, x < 0.1. In this region contributions from the coherent interaction of diffractively excited hadronic states with both nucleons become important. A proper treatment of this process requires an extension of the Glauber-Gribov multiple scattering theory to include spin degrees of freedom. In the kinematic domain of current fixed target experiments we observe that shadowing effects in g_1^d are approximately a factor 2-3 larger than for the unpolarized structure function F_2^d. Furthermore the tensor structure function b_1 is found to be surprisingly large at x < 0.1 due to coherent double scattering contributions.

  14. Wave packet autocorrelation functions for quantum hard-disk and hard-sphere billiards in the high-energy, diffraction regime.

    Science.gov (United States)

    Goussev, Arseni; Dorfman, J R

    2006-07-01

    We consider the time evolution of a wave packet representing a quantum particle moving in a geometrically open billiard that consists of a number of fixed hard-disk or hard-sphere scatterers. Using the technique of multiple collision expansions we provide a first-principle analytical calculation of the time-dependent autocorrelation function for the wave packet in the high-energy diffraction regime, in which the particle's de Broglie wavelength, while being small compared to the size of the scatterers, is large enough to prevent the formation of geometric shadow over distances of the order of the particle's free flight path. The hard-disk or hard-sphere scattering system must be sufficiently dilute in order for this high-energy diffraction regime to be achievable. Apart from the overall exponential decay, the autocorrelation function exhibits a generally complicated sequence of relatively strong peaks corresponding to partial revivals of the wave packet. Both the exponential decay (or escape) rate and the revival peak structure are predominantly determined by the underlying classical dynamics. A relation between the escape rate, and the Lyapunov exponents and Kolmogorov-Sinai entropy of the counterpart classical system, previously known for hard-disk billiards, is strengthened by generalization to three spatial dimensions. The results of the quantum mechanical calculation of the time-dependent autocorrelation function agree with predictions of the semiclassical periodic orbit theory.

  15. Application of a real-space three-dimensional image reconstruction method in the structural analysis of noncrystalline biological macromolecules enveloped by water in coherent x-ray diffraction microscopy.

    Science.gov (United States)

    Kodama, Wataru; Nakasako, Masayoshi

    2011-08-01

    Coherent x-ray diffraction microscopy is a novel technique in the structural analyses of particles that are difficult to crystallize, such as the biological particles composing living cells. As water is indispensable for maintaining particles in functional structures, sufficient hydration of targeted particles is required during sample preparation for diffraction microscopy experiments. However, the water enveloping particles also contributes significantly to the diffraction patterns and reduces the electron-density contrast of the sample particles. In this study, we propose a protocol for the structural analyses of particles in water by applying a three-dimensional reconstruction method in real space for the projection images phase-retrieved from diffraction patterns, together with a developed density modification technique. We examined the feasibility of the protocol through three simulations involving a protein molecule in a vacuum, and enveloped in either a droplet or a cube-shaped water. The simulations were carried out for the diffraction patterns in the reciprocal planes normal to the incident x-ray beam. This assumption and the simulation conditions corresponded to experiments using x-ray wavelengths of shorter than 0.03 Å. The analyses demonstrated that our protocol provided an interpretable electron-density map. Based on the results, we discuss the advantages and limitations of the proposed protocol and its practical application for experimental data. In particular, we examined the influence of Poisson noise in diffraction patterns on the reconstructed three-dimensional electron density in the proposed protocol.

  16. Time-of-Flight Three Dimensional Neutron Diffraction in Transmission Mode for Mapping Crystal Grain Structures

    DEFF Research Database (Denmark)

    Cereser, Alberto; Strobl, Markus; Hall, Stephen A.

    2017-01-01

    constituting the material. This article presents a new non-destructive 3D technique to study centimeter-sized bulk samples with a spatial resolution of hundred micrometers: time-of-flight three-dimensional neutron diffraction (ToF 3DND). Compared to existing analogous X-ray diffraction techniques, ToF 3DND......-of-flight neutron beamline. The technique was developed and tested with data collected at the Materials and Life Science Experimental Facility of the Japan Proton Accelerator Complex (J-PARC) for an iron sample. We successfully reconstructed the shape of 108 grains and developed an indexing procedure...... enables studies of samples that can be both larger in size and made of heavier elements. Moreover, ToF 3DND facilitates the use of complicated sample environments. The basic ToF 3DND setup, utilizing an imaging detector with high spatial and temporal resolution, can easily be implemented at a time...

  17. Structures and Functions of Oligosaccharins

    Energy Technology Data Exchange (ETDEWEB)

    Albersheim, Peter

    1995-12-01

    We have made considerable progress during the 2.5 year funding period just ending in our studies of the structures and functions of oligosaccharide signal molecules (oligosaccharins). We have emphasized studies of the enzymes that solubilize, process, and degrade oligosaccharins and of the proteins that inhibit those enzymes. We have been especially interested in elucidating how oligosaccharins and their processing enzymes participate in determining the outcome of challenges to plants by pathogenic microbes. We have studied, to a lesser extent, the roles of oligosaccharins in plant growth and development. Abstracts of papers describing results acquired with support from this grant that have been published, submitted, or in preparation are presented to summarize the progress made during the last two and one half years. The report highlights the most important contributions made in our oiigosaccharin research during this time period, and the corresponding abstract is referenced. Results of work in progress are described primarily in conjunction with our application for continued support.

  18. Functional evolution of nuclear structure

    Science.gov (United States)

    Dawson, Scott C.

    2011-01-01

    The evolution of the nucleus, the defining feature of eukaryotic cells, was long shrouded in speculation and mystery. There is now strong evidence that nuclear pore complexes (NPCs) and nuclear membranes coevolved with the endomembrane system, and that the last eukaryotic common ancestor (LECA) had fully functional NPCs. Recent studies have identified many components of the nuclear envelope in living Opisthokonts, the eukaryotic supergroup that includes fungi and metazoan animals. These components include diverse chromatin-binding membrane proteins, and membrane proteins with adhesive lumenal domains that may have contributed to the evolution of nuclear membrane architecture. Further discoveries about the nucleoskeleton suggest that the evolution of nuclear structure was tightly coupled to genome partitioning during mitosis. PMID:22006947

  19. Time-of-Flight Three Dimensional Neutron Diffraction in Transmission Mode for Mapping Crystal Grain Structures.

    Science.gov (United States)

    Cereser, Alberto; Strobl, Markus; Hall, Stephen A; Steuwer, Axel; Kiyanagi, Ryoji; Tremsin, Anton S; Knudsen, Erik B; Shinohara, Takenao; Willendrup, Peter K; da Silva Fanta, Alice Bastos; Iyengar, Srinivasan; Larsen, Peter M; Hanashima, Takayasu; Moyoshi, Taketo; Kadletz, Peter M; Krooß, Philipp; Niendorf, Thomas; Sales, Morten; Schmahl, Wolfgang W; Schmidt, Søren

    2017-08-25

    The physical properties of polycrystalline materials depend on their microstructure, which is the nano- to centimeter scale arrangement of phases and defects in their interior. Such microstructure depends on the shape, crystallographic phase and orientation, and interfacing of the grains constituting the material. This article presents a new non-destructive 3D technique to study centimeter-sized bulk samples with a spatial resolution of hundred micrometers: time-of-flight three-dimensional neutron diffraction (ToF 3DND). Compared to existing analogous X-ray diffraction techniques, ToF 3DND enables studies of samples that can be both larger in size and made of heavier elements. Moreover, ToF 3DND facilitates the use of complicated sample environments. The basic ToF 3DND setup, utilizing an imaging detector with high spatial and temporal resolution, can easily be implemented at a time-of-flight neutron beamline. The technique was developed and tested with data collected at the Materials and Life Science Experimental Facility of the Japan Proton Accelerator Complex (J-PARC) for an iron sample. We successfully reconstructed the shape of 108 grains and developed an indexing procedure. The reconstruction algorithms have been validated by reconstructing two stacked Co-Ni-Ga single crystals, and by comparison with a grain map obtained by post-mortem electron backscatter diffraction (EBSD).

  20. Determination of collagen fibril structure and orientation in connective tissues by X-ray diffraction

    Science.gov (United States)

    Wilkinson, S. J.; Hukins, D. W. L.

    1999-08-01

    Elastic scattering of X-rays can provide the following information on the fibrous protein collagen: its molecular structure, the axial arrangement of rod-like collagen molecules in a fibril, the lateral arrangement of molecules within a fibril, and the orientation of fibrils within a biological tissue. The first part of the paper reviews the principles involved in deducing this information. The second part describes a new computer program for measuring the equatorial intensity distribution, that provides information on the lateral arrangement of molecules within a fibril, and the angular distribution of the equatorial peaks that provides information on the orientation of fibrils. Orientation of fibrils within a tissue is quantified by the orientation distribution function, g( φ), which represents the probability of finding a fibril oriented between φ and φ+ δφ. The application of the program is illustrated by measurement of g( φ) for the collagen fibrils in demineralised cortical bone from cow tibia.

  1. Structural Features of Nanocrystalline Magnetite Obtained by Different Syntheses According to X-Ray Diffraction and Electron Microscopy Data

    Directory of Open Access Journals (Sweden)

    A.N. Kalinkevich

    2011-01-01

    Full Text Available Structural features of nanosized magnetite Fe3O4 synthesized in the presence of polymeric matrices (polysaccharide chitosan, etc. were studied using transmission electron microscopy (TEM and X-ray diffraction analysis. The data obtained strongly suggest the influence of the polysaccharide matrix on the magnetite nanoparticles growth inhibition and size stabilization. The controlled size decrease of Fe3O4 nanoparticles is accompanied with the increase of crystal lattice imperfection and the decrease of the unit cell size. The utility of TEM and XRD complementary use for the determination of nanosized magnetite particles structure and substructure parameters is shown in the present paper.

  2. Determination of liquid's molecular interference function based on X-ray diffraction and dual-energy CT in security screening.

    Science.gov (United States)

    Zhang, Li; YangDai, Tianyi

    2016-08-01

    A method for deriving the molecular interference function (MIF) of an unknown liquid for security screening is presented. Based on the effective atomic number reconstructed from dual-energy computed tomography (CT), equivalent molecular formula of the liquid is estimated. After a series of optimizations, the MIF and a new effective atomic number are finally obtained from the X-ray diffraction (XRD) profile. The proposed method generates more accurate results with less sensitivity to the noise and data deficiency of the XRD profile.

  3. High-resolution neutron diffraction study of CuNCN: new evidence of structure anomalies at low temperature.

    Science.gov (United States)

    Jacobs, Philipp; Houben, Andreas; Tchougréeff, Andrei L; Dronskowski, Richard

    2013-12-14

    Copper carbodiimide (CuNCN) is the nitrogen-containing analogue of cupric oxide. Based on high-resolution neutron-diffraction data, CuNCN's lattice parameters are derived as a function of the temperature. In accordance with a recent synchrotron study, a clear trend in the cell parameter a is observed accompanying the changing magnetic behavior. With decreasing temperature, a slowly decreases to a minimum at ~100 K after which it rises again. The same trend-albeit more pronounced-is observed for the c lattice parameter at ~35 K. The herein presented neutron powder-diffraction data also support the conjectured sequence of transitions from the high-temperature one-dimensional resonating valence-bond (RVB) state to a transient two-dimensional RVB state and eventually, at lowest temperatures, into another two-dimensional RVB state, presumably the ground state.

  4. Structure and functions of fungal cell surfaces

    Science.gov (United States)

    Nozawa, Y.

    1984-01-01

    A review with 24 references on the biochemistry, molecular structure, and function of cell surfaces of fungi, especially dermatophytes: the chemistry and structure of the cell wall, the effect of polyene antibiotics on the morphology and function of cytoplasmic membranes, and the chemical structure and function of pigments produced by various fungi are discussed.

  5. Structure Function Estimated From Histological Tissue Sections.

    Science.gov (United States)

    Han, Aiguo; O'Brien, William D

    2016-09-01

    Ultrasonic scattering is determined by not only the properties of individual scatterers but also the correlation among scatterer positions. The role of scatterer spatial correlation is significant for dense medium, but has not been fully understood. The effect of scatterer spatial correlation may be modeled by the structure function as a frequency-dependent factor in the backscatter coefficient (BSC) expression. The structure function has been previously estimated from the BSC data. The aim of this study is to estimate the structure function from histology to test if the acoustically estimated structure function is indeed caused by the scatterer spatial distribution. Hematoxylin and eosin stained histological sections from dense cell pellet biophantoms were digitized. The scatterer positions were determined manually from the histological images. The structure function was calculated from the extracted scatterer positions. The structure function obtained from histology showed reasonable agreement in the shape but not in the amplitude, compared with the structure function previously estimated from the backscattered data. Fitting a polydisperse structure function model to the histologically estimated structure function yielded relatively accurate cell radius estimates ([Formula: see text]). Furthermore, two types of mouse tumors that have similar cell size and shape but distinct cell spatial distributions were studied, where the backscattered data were shown to be related to the cell spatial distribution through the structure function estimated from histology. In conclusion, the agreement between acoustically estimated and histologically estimated structure functions suggests that the acoustically estimated structure function is related to the scatterer spatial distribution.

  6. Novel Structure and Function of Typhoid Toxin

    Science.gov (United States)

    ... Matters NIH Research Matters July 29, 2013 Novel Structure and Function of Typhoid Toxin Structure of typhoid toxin, showing the 2 A subunits ( ... to cultured cells. The scientists next determined the structure of the typhoid toxin. The toxin was already ...

  7. Imaging molecular structure through femtosecond photoelectron diffraction on aligned and oriented gas-phase molecules

    OpenAIRE

    Boll, Rebecca; Rouzée, Arnaud; Christensen, Lauge; Coffee, Ryan; Coppola, Niccola; Sankar,; Decleva, Piero; Epp, Sascha W.; Erk, Benjamin; Filsinger, Frank; Foucar, Lutz; Gorkhover, Tais; Adolph, Marcus; Gumprecht, Lars; Hömke, André

    2014-01-01

    This paper gives an account of our progress towards performing femtosecond time-resolved photoelectron diffraction on gas-phase molecules in a pump–probe setup combining optical lasers and an X-ray free-electron laser. We present results of two experiments aimed at measuring photoelectron angular distributions of laser-aligned 1-ethynyl-4-fluorobenzene (C8H5F) and dissociating, laser-aligned 1,4-dibromobenzene (C6H4Br2) molecules and discuss them in the larger context of photoelectron diffrac...

  8. Light and Small-Angle X-Ray Diffraction from Opal-Like Structures: Transition from Two- to Three-Dimensional Regimes and Effects of Disorder

    NARCIS (Netherlands)

    Samusev, A.K.; Samusev, K.B.; Sinev, I.S.; Rybin, M.V.; Limonov, M.F.; Grigoryeva, N.A.; Grigoryeva, S.V.; Petukhov, A.V.|info:eu-repo/dai/nl/304829196

    2012-01-01

    Conclusions To summarize, in this chapter diffraction of light and x-rays on opal-like structures is considered. New methodological approaches to collection, processing, and interpretation of experimental data are presented. In particular, a novel representation of the light diffraction data in the

  9. Light and Small-Angle X-Ray Diffraction from Opal-Like Structures: Transition from Two- to Three-Dimensional Regimes and Effects of Disorder

    NARCIS (Netherlands)

    Samusev, A.K.; Samusev, K.B.; Sinev, I.S.; Rybin, M.V.; Limonov, M.F.; Grigoryeva, N.A.; Grigoryeva, S.V.; Petukhov, A.V.

    2012-01-01

    Conclusions To summarize, in this chapter diffraction of light and x-rays on opal-like structures is considered. New methodological approaches to collection, processing, and interpretation of experimental data are presented. In particular, a novel representation of the light diffraction data in the

  10. Surprises in aperiodic diffraction

    CERN Document Server

    Baake, Michael

    2009-01-01

    Mathematical diffraction theory is concerned with the diffraction image of a given structure and the corresponding inverse problem of structure determination. In recent years, the understanding of systems with continuous and mixed spectra has improved considerably. Moreover, the phenomenon of homometry shows various unexpected new facets. Here, we report on some of the recent results in an exemplary and informal fashion.

  11. Molecular Packing Structure of Mesogenic Octa-Hexyl Substituted Phthalocyanine Thin Film by X-ray Diffraction Analysis.

    Science.gov (United States)

    Ohmori, Masashi; Higashi, Takuya; Fujii, Akihiko; Ozaki, Masanori

    2016-04-01

    The molecular packing structure in a thin film of the liquid crystalline phthalocyanine, 1,4,8,11,15,18,22,25-octahexylphthalocyanine (C6PcH2), which is a promising small-molecular material for solution-processable organic thin-film solar cells, has been investigated by X-ray diffraction (XRD) measurement. The crystal structure of C6PcH2 in the spin-coated film was determined to be a centered rectangular structure (a = 36.4 Å, b = 20.3 Å). The tilt angle of the phthalocyanine core normal vector was 34-39° from the column axis, and the shortest intermolecular distance was 3.9-4.0 A. The crystal structure determined by XRD analysis was ascertained to be consistent with that calculated by Fourier analvsis.

  12. Structure and Function of Lipase

    DEFF Research Database (Denmark)

    Skjold-Jørgensen, Jakob

    Lipases are triacylglycerol hydrolases (EC 3.1.1.3) which are able to act on water-insoluble esters, butdisplay very low activity towards water-soluble, monomeric substrates. This is ascribed to theircharacteristic activation mechanism occurring at the boundary between water and lipid, i.e. the w......Lipases are triacylglycerol hydrolases (EC 3.1.1.3) which are able to act on water-insoluble esters, butdisplay very low activity towards water-soluble, monomeric substrates. This is ascribed to theircharacteristic activation mechanism occurring at the boundary between water and lipid, i.......e. the waterlipidinterface. For Thermomyces lanuginosus lipase (TlL) and related lipases, activation of the enzymeinvolves a rearrangement of a structural domain, called the “lid”, which covers the active site inhomogenous aqueous solution. At the water-lipid interface, the lid is displaced from the active site andmoves...... towards an open conformation enabling the substrate to gain access, thus initiating catalysis.Lipases have been studied for decades and their functional features have drawn much attention withinindustrial applications since their first discovery. However, given that their molecular action takes placeat...

  13. Soft nanotechnology: "structure" vs. "function".

    Science.gov (United States)

    Whitesides, George M; Lipomi, Darren J

    2009-01-01

    This paper offers a perspective on "soft nanotechnology"; that is, the branch of nanotechnology concerned with the synthesis and properties of organic and organometallic nanostructures, and with nanofabrication using techniques in which soft components play key roles. It begins with a brief history of soft nanotechnology. This history has followed a path involving a gradual shift from the promise of revolutionary electronics, nanorobotics, and other futuristic concepts, to the realization of evolutionary improvements in the technology for current challenges in information technology, medicine, and sustainability. Soft nanoscience is an area that is occupied principally by chemists, and is in many ways indistinguishable from "nanochemistry". The paper identifies the natural tendency of its practitioners--exemplified by the speakers at this Faraday Discussion--to focus on synthesis and structure, rather than on function and application, of nanostructures. Soft nanotechnology has the potential to apply to a wide variety of large-scale applied (information technology, healthcare cost reduction, sustainability, energy) and fundamental (molecular biochemistry, cell biology, charge transport in organic matter) problems.

  14. Pair-correlation function in disordered β-brass as studied by neutron diffraction

    DEFF Research Database (Denmark)

    Als-Nielsen, Jens Aage; Dietrich, O.W.

    1967-01-01

    Critical neutron scattering around a superlattice reflection above Tc yields information on the pair correlation function for occupation of lattice sites. The Ornstein-Zernike correlation function e-k 1 r/r is proved to fit the data excellently, and at 8.9deg K above Tc the inverse correlation ra...

  15. The chemical reactivity and structure of collagen studied by neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Wess, T.J.; Wess, L.; Miller, A. [Univ. of Stirling (United Kingdom)

    1994-12-31

    The chemical reactivity of collagen can be studied using neutron diffraction (a non-destructive technique), for certain reaction types. Collagen contains a number of lysine and hydroxylysine side chains that can react with aldehydes and ketones, or these side chains can themselves be converted to aldehydes by lysyl oxidase. The reactivity of these groups not only has an important role in the maintenance of mechanical strength in collagen fibrils, but can also manifest pathologically in the cases of aging, diabetes (reactivity with a variety of sugars) and alcoholism (reactivity with acetaldehyde). The reactivity of reducing groups with collagen can be studied by neutron diffraction, since the crosslink formed in the adduction process is initially of a Schiff base or keto-imine nature. The nature of this crosslink allows it to be deuterated, and the position of this relatively heavy scattering atom can be used in a process of phase determination by multiple isomorphous replacement. This process was used to study the following: the position of natural crosslinks in collagen; the position of adducts in tendon from diabetic rats in vivo and the in vitro position of acetaidehyde adducts in tendon.

  16. Extracting conformational structure information of benzene molecules via laser-induced electron diffraction

    Directory of Open Access Journals (Sweden)

    Yuta Ito

    2016-05-01

    Full Text Available We have measured the angular distributions of high energy photoelectrons of benzene molecules generated by intense infrared femtosecond laser pulses. These electrons arise from the elastic collisions between the benzene ions with the previously tunnel-ionized electrons that have been driven back by the laser field. Theory shows that laser-free elastic differential cross sections (DCSs can be extracted from these photoelectrons, and the DCS can be used to retrieve the bond lengths of gas-phase molecules similar to the conventional electron diffraction method. From our experimental results, we have obtained the C-C and C-H bond lengths of benzene with a spatial resolution of about 10 pm. Our results demonstrate that laser induced electron diffraction (LIED experiments can be carried out with the present-day ultrafast intense lasers already. Looking ahead, with aligned or oriented molecules, more complete spatial information of the molecule can be obtained from LIED, and applying LIED to probe photo-excited molecules, a “molecular movie” of the dynamic system may be created with sub-Ångström spatial and few-ten femtosecond temporal resolutions.

  17. Structural studies of epitaxial ultrathin oxide films and nanoclusters by means of angle-scanned photoelectron diffraction (XPD)

    Energy Technology Data Exchange (ETDEWEB)

    Granozzi, Gaetano [Dipartimento di Chimica Inorganica, Metallorganica ed Analitica e Unita INFM, Universita di Padova, Padova (Italy)]. E-mail: granozzi@unipd.it; Rizzi, G. Andrea; Sambi, Mauro [Dipartimento di Chimica Inorganica, Metallorganica ed Analitica e Unita INFM, Universita di Padova, Padova (Italy)

    2002-04-29

    Selected examples of the application of angle-scanned x-ray photoelectron diffraction (XPD) to structural studies of epitaxial oxide ultrathin films and nanoclusters deposited either on metal or on oxide single-crystalline substrates are briefly reviewed. A short introduction discusses the preparative strategies adopted in order to grow the desired oxide systems, as well as the basic features of the XPD technique which are relevant to the field of oxide epitaxy. Synthesis routes include both e-beam metal evaporation and oxidation and a modification of metal-organic chemical vapour deposition to suit ultra-high-vacuum conditions. These introductory remarks are followed by an overview of some systems that have been investigated in our laboratory. The discussion is particularly aimed at highlighting the peculiar capabilities and strengths of photoelectron diffraction applied to - even short-range-ordered - oxide epitaxial systems. Oxide overlayers obtained by means of reactive deposition or post-oxidation comprise various vanadium oxide phases grown on rutile TiO{sub 2}(110), while metalcarbonyl precursor decomposition in an oxygen atmosphere as a source of oxide ultrathin films is illustrated through the cases of RuO{sub 2}/TiO{sub 2}(110) from Ru{sub 3}(CO){sub 12} and MnO/Pt(111) from Mn{sub 2}(CO){sub 10}. Finally, some remarks are made on recent developments and future perspectives in the field of synchrotron-radiation-based implementations of photoelectron diffraction and holography. (author)

  18. Density-driven structural transformations in network forming glasses: a high-pressure neutron diffraction study of GeO2 glass up to 17.5 GPa.

    Science.gov (United States)

    Salmon, Philip S; Drewitt, James W E; Whittaker, Dean A J; Zeidler, Anita; Wezka, Kamil; Bull, Craig L; Tucker, Matthew G; Wilding, Martin C; Guthrie, Malcolm; Marrocchelli, Dario

    2012-10-17

    The structure of GeO(2) glass was investigated at pressures up to 17.5(5) GPa using in situ time-of-flight neutron diffraction with a Paris-Edinburgh press employing sintered diamond anvils. A new methodology and data correction procedure were developed, enabling a reliable measurement of structure factors that are largely free from diamond Bragg peaks. Calibration curves, which are important for neutron diffraction work on disordered materials, were constructed for pressure as a function of applied load for both single and double toroid anvil geometries. The diffraction data are compared to new molecular-dynamics simulations made using transferrable interaction potentials that include dipole-polarization effects. The results, when taken together with those from other experimental methods, are consistent with four densification mechanisms. The first, at pressures up to approximately equal 5 GPa, is associated with a reorganization of GeO(4) units. The second, extending over the range from approximately equal 5 to 10 GPa, corresponds to a regime where GeO(4) units are replaced predominantly by GeO(5) units. In the third, as the pressure increases beyond ~10 GPa, appreciable concentrations of GeO(6) units begin to form and there is a decrease in the rate of change of the intermediate-range order as measured by the pressure dependence of the position of the first sharp diffraction peak. In the fourth, at about 30 GPa, the transformation to a predominantly octahedral glass is achieved and further densification proceeds via compression of the Ge-O bonds. The observed changes in the measured diffraction patterns for GeO(2) occur at similar dimensionless number densities to those found for SiO(2), indicating similar densification mechanisms for both glasses. This implies a regime from about 15 to 24 GPa where SiO(4) units are replaced predominantly by SiO(5) units, and a regime beyond ~24 GPa where appreciable concentrations of SiO(6) units begin to form.

  19. Three-dimensional structure determination protocol for noncrystalline biomolecules using x-ray free-electron laser diffraction imaging.

    Science.gov (United States)

    Oroguchi, Tomotaka; Nakasako, Masayoshi

    2013-02-01

    Coherent and intense x-ray pulses generated by x-ray free-electron laser (XFEL) sources are paving the way for structural determination of noncrystalline biomolecules. However, due to the small scattering cross section of electrons for x rays, the available incident x-ray intensity of XFEL sources, which is currently in the range of 10(12)-10(13) photons/μm(2)/pulse, is lower than that necessary to perform single-molecule diffraction experiments for noncrystalline biomolecules even with the molecular masses of megadalton and submicrometer dimensions. Here, we propose an experimental protocol and analysis method for visualizing the structure of those biomolecules by the combined application of coherent x-ray diffraction imaging and three-dimensional reconstruction methods. To compensate the small scattering cross section of biomolecules, in our protocol, a thin vitreous ice plate containing several hundred biomolecules/μm(2) is used as sample, a setup similar to that utilized by single-molecule cryoelectron microscopy. The scattering cross section of such an ice plate is far larger than that of a single particle. The images of biomolecules contained within irradiated areas are then retrieved from each diffraction pattern, and finally provide the three-dimensional electron density model. A realistic atomic simulation using large-scale computations proposed that the three-dimensional structure determination of the 50S ribosomal subunit embedded in a vitreous ice plate is possible at a resolution of 0.8 nm when an x-ray beam of 10(16) photons/500×500 nm(2)/pulse is available.

  20. The structure of liquid semiconductors, superionic conductors and glasses by neutron scattering, X-ray diffraction and extended X-ray absorption fine structure

    CERN Document Server

    Buchanan, P

    2001-01-01

    NDIS technique alone. The structure of liquid FeTe sub 2 was determined at the total structure factor level using neutron diffraction in order to estimate the effect of chalcogenide ion size on the structure. The results demonstrate the feasibility of the additional structural determination techniques for disordered materials made possible through the development of third generation X-ray synchrotron sources. A study of the applicability of modern X-ray and neutron scattering techniques to the study of the structure of liquid semiconductors and glasses has been made. The results demonstrate how neutron scattering with isotopic substitution (NDIS), anomalous X-ray scattering and Extended X-ray Absorption Fine Structure (EXAFS) can be successfully used to elucidate the structure of materials that cannot be studied by NDIS alone. The local coordination structure of Ag sub 2 Se in its room temperature, superionic and liquid phases has been determined using the EXAFS technique. This EXAFS data have been combined w...

  1. Surface structure determinations of crystalline ionic thin films grown on transition metal single crystal surfaces by low energy electron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Roberts, Joel Glenn [Univ. of California, Berkeley, CA (United States)

    2000-05-01

    The surface structures of NaCl(100), LiF(100) and alpha-MgCl2(0001) adsorbed on various metal single crystals have been determined by low energy electron diffraction (LEED). Thin films of these salts were grown on metal substrates by exposing the heated metal surface to a molecular flux of salt emitted from a Knudsen cell. This method of investigating thin films of insulators (ionic salts) on a conducting substrate (metal) circumvents surface charging problems that plagued bulk studies, thereby allowing the use of electron-based techniques to characterize the surface.

  2. Schiff base functionalized Organopropylsilatranes: Synthesis and structural characterization

    Indian Academy of Sciences (India)

    Gurjaspreet Singh; Promila; Amandeep Saroa; Jandeep Singh; Raj Pal Sharm; V Ferretti

    2016-02-01

    Synthesis of Schiff bases linked to organopropylsilatranes were performed by condensation reaction of post-functionalized silatranes such as aminopropylsilatrane (4), aminopropyl-3,7,10-trimethylsilatrane (5) and N-substituted aminopropylsilatrane (10) with two different aldehydes viz. pyrrole-2-carboxaldehyde and 2-hydroxy-1-napthaldehyde. The resulting Schiff base substituted silatranes were well characterized by elemental analysis, spectroscopic studies [IR, (1H, 13C) NMR, and MS]. The structures of two silatranes were confirmed by single crystal X-ray diffraction analysis.

  3. Crystal structure of CuFeInSe{sub 3} from X-ray powder diffraction data

    Energy Technology Data Exchange (ETDEWEB)

    Mora, Asiloe J.; Delgado, Gerzon E. [Laboratorio de Cristalografia, Departamento de Quimica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela); Grima-Gallardo, Pedro [Centro de Estudios de Semiconductores, Departamento de Fisica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela)

    2007-02-15

    The crystal structure of the adamantane compound CuFeInSe{sub 3}, belonging to the system (CuInSe{sub 2}){sub 1-x}(FeSe){sub x} with x=0.5, was analyzed using X-ray powder diffraction data. Several model structures were derived from the structure of the selenium rich phase CuInSe{sub 2.3} by permuting the cations in the available Wyckoff positions. The refinement of the best model by the Rietveld method in the tetragonal space group P anti 42c (N 112), Z=1, with unit cell parameters a=5.7762(2) Aa, c=11.5982(7) Aa and V=386.97(3) Aa{sup 3} led to R{sub p}=8.0%, R{sub wp}=9.6%, R{sub exp}=6.2% and {chi}{sup 2}=1.7 for 134 independent reflections. The model that best fitted the diffraction data has the following atomic distribution: Cu in Wyckoff site 2f; Fe in Wyckoff site 2d; In in Wyckoff site 2b and 1/3Cu, 1/3Fe, 1/3In in Wyckoff site 2f; Se in Wyckoff site 8n. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  4. Holography and coherent diffraction with low-energy electrons: A route towards structural biology at the single molecule level

    Energy Technology Data Exchange (ETDEWEB)

    Latychevskaia, Tatiana; Longchamp, Jean-Nicolas; Escher, Conrad; Fink, Hans-Werner, E-mail: hwfink@physik.uzh.ch

    2015-12-15

    The current state of the art in structural biology is led by NMR, X-ray crystallography and TEM investigations. These powerful tools however all rely on averaging over a large ensemble of molecules. Here, we present an alternative concept aiming at structural analysis at the single molecule level. We show that by combining electron holography and coherent diffraction imaging estimations concerning the phase of the scattered wave become needless as the phase information is extracted from the data directly and unambiguously. Performed with low-energy electrons the resolution of this lens-less microscope is just limited by the De Broglie wavelength of the electron wave and the numerical aperture, given by detector geometry. In imaging freestanding graphene, a resolution of 2 Å has been achieved revealing the 660.000 unit cells of the graphene sheet from a single data set. Once applied to individual biomolecules the method shall ultimately allow for non-destructive imaging and imports the potential to distinguish between different conformations of proteins with atomic resolution. - Highlights: • Structural biology of single proteins. • Radiation damage-free imaging of individual biomolecules. • Holography. • Low-energy electrons. • Coherent diffraction and phase retrieval.

  5. X-ray Diffraction Studies of the Structure and Thermochemistry of Alkaline-Earth Oxide-Coated Thermionic Cathodes

    Science.gov (United States)

    Karikari, E. K.; Bassey, E.; Wintucky, Edwin G.

    1998-01-01

    NASA LeRC has a broad, active cathode technology development program in which both experimental and theoretical studies are being employed to further development of thermionic cathodes for use as electron sources in vacuum devices for communications and other space applications. One important type of thermionic cathode under development is the alkaline-earth oxide-coated (BaO, SrO, CaO) cathode. Significant improvements in the emission characteristics of this cathode have been obtained through modification of the chemical composition and morphology of the oxide coating, with the best result thus far coming from the addition of In2O3 and Sc2O3. Whereas the In2O3 produces a finer, more uniform particle structure, the exact chemical state and role of the Sc2O3 in the emission enhancement is unknown. The purpose of this cooperative agreement is to combine the studies of the surface chemistry and electron emission at NASA LeRC of chemically modified oxide coatings with a study of the thermochemistry and crystal structure using X-ray diffraction equipment and expertise at Clark Atlanta University (CAU). The study at CAU is intended to provide the description and understanding of the structure and thermochemistry needed for further improvement and optimization of the modified coatings. A description of the experimental procedure, preliminary X-ray diffraction test results, together with the design of an ultrahigh vacuum chamber necessary for high temperature thermochemistry studies will be presented.

  6. Mesoscopic structural phase progression in photo-excited VO2 revealed by time-resolved x-ray diffraction microscopy

    Science.gov (United States)

    Zhu, Yi; Cai, Zhonghou; Chen, Pice; Zhang, Qingteng; Highland, Matthew J.; Jung, Il Woong; Walko, Donald A.; Dufresne, Eric M.; Jeong, Jaewoo; Samant, Mahesh G.; Parkin, Stuart S. P.; Freeland, John W.; Evans, Paul G.; Wen, Haidan

    2016-02-01

    Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase separated regions. The ability to simultaneously track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of-the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation is initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, and is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO2. The direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.

  7. Establishing the structure of GeS{sub 2} at high pressures and temperatures : a combined approach using x-ray and neutron diffraction.

    Energy Technology Data Exchange (ETDEWEB)

    Zeidler, A.; Drewitt, J. W. E.; Salmon, P. S.; Barnes, A. C.; Crichton, W. A.; Klotz, S.; Fischer, H. E.; Benmore, C. J.; Ramos, S.; Hannon, A. C.; X-Ray Science Division

    2009-01-01

    The change in structure of glassy GeS{sub 2} with pressure increasing to {approx_equal}5 GPa at ambient temperature was explored by using in situ neutron and x-ray diffraction. Under ambient conditions, the glass structure is made from a mixture of corner- and edge-sharing Ge(S{sub 1/2}){sub 4} tetrahedra where 47(5)% of the Ge atoms are involved in edge-sharing configurations. The network formed by these tetrahedra orders on an intermediate range as manifested by the appearance of a pronounced first sharp diffraction peak in the measured total structure factors at a scattering vector k = 1.02(2) {angstrom}{sup -1} which has a large contribution from Ge-Ge correlations. The intermediate range order breaks down when the pressure on the glass increases above {approx}2 GPa but there does not appear to be a significant alteration of the Ge-S coordination number or corresponding bond length with increasing density. The results for the glass are consistent with a densification mechanism in which there is a replacement of edge-sharing by corner-sharing Ge centered tetrahedral motifs and/or a reduction in the Ge-{cflx S}-Ge bond angle between corner-sharing tetrahedral motifs with increasing pressure. The change in structure with increasing temperature at a pressure of {approx_equal}5 GPa was also investigated by means of in situ x-ray diffraction as the glass crystallized and then liquefied. At 5.2(1) GPa and 828(50) K the system forms a tetragonal crystal, with space group I{bar 4}2d and cell parameters a = b = 4.97704(12) and c = 9.5355(4) {angstrom}, wherein corner-sharing Ge(S{sub 1/2}){sub 4} tetrahedra pack to form a dense three-dimensional network. A method is described for correcting x-ray diffraction data taken in situ under high pressure, high temperature conditions for a cylindrical sample, container and gasket geometry with a parallel incident beam and with a scattered beam that is defined using an oscillating radial collimator. A method is also outlined for

  8. Establishing the structure of GeS{sub 2} at high pressures and temperatures: a combined approach using x-ray and neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Zeidler, Anita; Drewitt, James W E; Salmon, Philip S [Department of Physics, University of Bath, Bath BA2 7AY (United Kingdom); Barnes, Adrian C [H H Wills Physics Laboratory, Royal Fort, Tyndall Avenue, Bristol BS8 1TL (United Kingdom); Crichton, Wilson A [European Synchrotron Radiation Facility, 6 rue Jules Horowitz, BP 220, Grenoble Cedex, F-38043 (France); Klotz, Stefan [IMPMC, Universite Pierre et Marie Curie F-75252 Paris (France); Fischer, Henry E [Institut Laue-Langevin, 6 rue Jules Horowitz, BP 156, Grenoble Cedex 9, F-38042 (France); Benmore, Chris J [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Ramos, Silvia [Diamond Light Source Ltd, Diamond House, Harwell Science and Innovation Campus, Didcot, Oxon OX11 0DE (United Kingdom); Hannon, Alex C [ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX (United Kingdom)

    2009-11-25

    The change in structure of glassy GeS{sub 2} with pressure increasing to approx =5 GPa at ambient temperature was explored by using in situ neutron and x-ray diffraction. Under ambient conditions, the glass structure is made from a mixture of corner- and edge-sharing Ge(S{sub 1/2}){sub 4} tetrahedra where 47(5)% of the Ge atoms are involved in edge-sharing configurations. The network formed by these tetrahedra orders on an intermediate range as manifested by the appearance of a pronounced first sharp diffraction peak in the measured total structure factors at a scattering vector k = 1.02(2) A{sup -1} which has a large contribution from Ge-Ge correlations. The intermediate range order breaks down when the pressure on the glass increases above approx2 GPa but there does not appear to be a significant alteration of the Ge-S coordination number or corresponding bond length with increasing density. The results for the glass are consistent with a densification mechanism in which there is a replacement of edge-sharing by corner-sharing Ge centred tetrahedral motifs and/or a reduction in the Ge-S-circumflex-Ge bond angle between corner-sharing tetrahedral motifs with increasing pressure. The change in structure with increasing temperature at a pressure of approx =5 GPa was also investigated by means of in situ x-ray diffraction as the glass crystallized and then liquefied. At 5.2(1) GPa and 828(50) K the system forms a tetragonal crystal, with space group I4-bar2d and cell parameters a = b = 4.97704(12) and c = 9.5355(4) A, wherein corner-sharing Ge(S{sub 1/2}){sub 4} tetrahedra pack to form a dense three-dimensional network. A method is described for correcting x-ray diffraction data taken in situ under high pressure, high temperature conditions for a cylindrical sample, container and gasket geometry with a parallel incident beam and with a scattered beam that is defined using an oscillating radial collimator. A method is also outlined for obtaining coordination numbers

  9. Effect of framework and extra-framework cations substitutions on the zeolite structure: Single-crystal X-ray diffraction analysis of analcime and wairakite solid solutions

    Science.gov (United States)

    Sugano, N.; Kyono, A.

    2015-12-01

    There are a large number of natural and synthetic zeolites having a microporous structure, which is generally composed of Si/AlO4 three-dimensional framework. Analcime, NaAlSi2O6·H2O, is one of the most common naturally occurring zeolites. It forms a variety of solid solutions with wairakite, (Ca,Na2)Al2Si4O12·2H2O, pollucite (CsAlSi2O6·nH2O), and hsianghualite (Ca3Li2Be3Si3O12·F2). This study aimed to clarify structural variations in the solid solution between analcime and wairakite. Single crystals with compositions between analcime and wairakite were synthesized using hydrothermal synthesis method. Aluminium sulfate and sodium metasilicate nonahydrate gelled with distilled water were heated for 24 hours under 200 °C. The hydrothermally synthesized crystalline materials were analyzed by scanning electron microscope (SEM). SEM images showed that the grown single crystals exhibited euhedral trapezohedron shape up to 400μm in size. The effect of the cations substitution on the structural variation was examined by single-crystal X-ray diffraction analysis and electron probe micro-analyser (EPMA). Structure refinements based on the single-crystal X-ray diffraction data exhibited that crystal structures between analcime and wairakite belong to the cubic Ia-3d and kept approximately unchanged. Lattice parameter was monotonously reduced from 13.713 (1) Å to 13.650 (1) Å as a function of Ca concentration. In addition, the lattice parameter was also varied with Si/Al framework cation ratio. The contraction of the 6-membered oxygen rings was closely associated with exchanged cations and substituted framework cations. This study indicates that a geometry of micro-porous zeolite structure is significantly influenced by substitution of not only extra-framework cations but framework cations.

  10. Single-shot mega-electronvolt ultrafast electron diffraction for structure dynamic studies of warm dense matter

    Energy Technology Data Exchange (ETDEWEB)

    Mo, M. Z., E-mail: mmo09@slac.stanford.edu; Shen, X.; Chen, Z.; Li, R. K.; Dunning, M.; Zheng, Q.; Weathersby, S. P.; Reid, A. H.; Coffee, R.; Makasyuk, I.; Edstrom, S.; McCormick, D.; Jobe, K.; Hast, C.; Glenzer, S. H.; Wang, X. [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Sokolowski-Tinten, K. [Faculty of Physics and Centre for Nanointegration Duisburg-Essen, University of Duisburg-Essen, Lotharstrasse 1, D-47048 Duisburg (Germany)

    2016-11-15

    We have developed a single-shot mega-electronvolt ultrafast-electron-diffraction system to measure the structural dynamics of warm dense matter. The electron probe in this system is featured by a kinetic energy of 3.2 MeV and a total charge of 20 fC, with the FWHM pulse duration and spot size at sample of 350 fs and 120 μm respectively. We demonstrate its unique capability by visualizing the atomic structural changes of warm dense gold formed from a laser-excited 35-nm freestanding single-crystal gold foil. The temporal evolution of the Bragg peak intensity and of the liquid signal during solid-liquid phase transition are quantitatively determined. This experimental capability opens up an exciting opportunity to unravel the atomic dynamics of structural phase transitions in warm dense matter regime.

  11. Structural characterization of anhydrous naloxone- and naltrexone hydrochloride by high resolution laboratory X-ray powder diffraction and thermal analysis.

    Science.gov (United States)

    Sugimoto, Kunihisa; Dinnebier, Robert E; Zakrzewski, Marek

    2007-12-01

    The crystal structures of the analgesic compounds anhydrous naloxone and naltrexone hydrochloride were determined ab initio from high resolution laboratory X-ray powder diffraction data. Both compounds crystallize in the orthorhombic space group P2(1)2(1)2(1) with lattice parameters of a = 14.6588(10) A, b = 17.4363(9) A, c = 7.96200(22) A, and V = 2035.06(23) A(3) for naloxone hydrochloride and a = 15.4560(5) A, b = 14.9809(4) A, c = 7.84121(18) A, and V = 1815.58(11) A(3) for naltrexone hydrochloride. The crystal structure of anhydrous naloxone hydrochloride forms one-dimensional chains through hydrogen bonds. In the crystal structure of anhydrous naltrexone hydrochloride, two-dimensional sheets are formed by hydrogen bonds. The dehydration processes of naloxone hydrochloride dehydrate and naltrexone hydrochloride tetrahydrate was analyzed by DTA, DSC, TG, and MG.

  12. Reinvestigation of the structures of lithium-cobalt-oxides with neutron-diffraction data

    CSIR Research Space (South Africa)

    Gummow, RJ

    1993-11-01

    Full Text Available an ideal layered and an ideal lithiated spinel structure. On the other hand, refinement of the data of LT-Li0.4CoO2 prepared by reacting LT-LiCoO2 with acid shows, unequivocally, that a spinel-type structure is formed. These structures are discussed...

  13. In situ surface X-ray diffraction studies of the copper-electrolyte interface. Atomic structure and homoepitaxial grwoth

    Energy Technology Data Exchange (ETDEWEB)

    Golks, Frederik

    2011-05-19

    Copper electrodeposition is the predominantly used technique for on-chip wiring in the fabrication of ultra-large scale integrated (ULSI) microchips. In this 'damascene copper electroplating' process, multicomponent electrolytes containing organic additives realize void-free filling of trenches with high aspect ratio ('superconformal deposition'). Despite manifold studies, motivated by the continuous trend to shrink wiring dimensions and thus the demand of optimized plating baths, detailed knowledge on the growth mechanism - in presence and absence of additives - is still lacking. Using a recently developed hanging meniscus X-ray transmission cell, brilliant synchrotron x-rays and a fast, one-dimensional detector system, unique real-time in situ surface X-ray diffraction studies of copper electrodeposition were performed under realistic reaction conditions, approaching rates of technological relevance. Preparatory measurements of the electrochemical dissolution of Au(001) in chloride-containing electrolyte demonstrated the capability of this powerful technique, specifically the possibility to follow atomic-scale deposition or dissolution processes with a time resolution down to five milliseconds. The electrochemical as well as structural characterization of the Cu(001)- and Cu(111)-electrolyte interfaces provided detailed insight into the complex atomic-scale structures in presence of specifically adsorbed chloride on these surfaces. The interface of Cu(001) in chloride-containing electrolyte exhibits a continuous surface phase transition of a disordered Cl adlayer to a c(2 x 2) Cl adlayer with increasing potential. The latter was found to induce a small vertical corrugation of substrate atoms, which can be ascribed to lattice relaxations induced by the presence of coadsorbed water molecules and cations in the outer part of the electrochemical double layer. The study of the specific adsorption of chloride on Cu(111) from acidic aqueous

  14. Structural characterization of three crystalline modifications of telmisartan by single crystal and high-resolution X-ray powder diffraction.

    Science.gov (United States)

    Dinnebier, R E; Sieger, P; Nar, H; Shankland, K; David, W I

    2000-11-01

    Three crystalline modifications (A, B, and C) of 4'-[[2-n-propyl-4-methyl-6-(1-methyl-benzimidazol-2-yl)benzi midazol-1-yl]methyl]biphenyl-2-carboxylic acid (INN name, telmisartan) have been detected and their crystal structures have been determined by single-crystal X-ray diffraction (pseudopolymorph C) and the method of simulated annealing from high-resolution X-ray powder diffraction data (polymorphs A and B). The compound is of interest because of its use as an angiotensin II receptor antagonist. Polymorph A crystallizes in space group P2(I)/c, Z = 4, with unit cell parameters a = 18.7798(3), b = 18.1043(2), and c = 8.00578(7) A, beta = 97.066(1) degrees, and V = 2701.31 A(3). Polymorph B crystallizes in space group P2(I)/a, Z = 4, with unit cell parameters a = 16.0646(5), b = 13.0909(3), and c = 13.3231(3) A, beta = 99.402(1) degrees, and V = 2764.2(1) A(3). The solvated form C crystallizes in space group C2/c, Z = 8, with unit cell parameters a = 30.990(5), b = 13.130(3), and c = 16.381(3) A, beta = 95.02(2) degrees, and V = 6639(2) A(3). For the structure solutions of polymorphs A and B, 13 degrees of freedom (3 translational, 3 orientational, 7 torsion angles) were determined in approximately 2 h of computer time, demonstrating that the crystal packing and the molecular conformation of medium-sized (MW approximately 500) pharmaceutical compounds can now be solved quickly and routinely from high-resolution X-ray powder diffraction data.

  15. Redetermination of the crystal structure of β-zinc molybdate from single-crystal X-ray diffraction data.

    Science.gov (United States)

    Mtioui-Sghaier, Olfa; Mendoza-Meroño, Rafael; Ktari, Lilia; Dammak, Mohamed; García-Granda, Santiago

    2015-07-01

    The crystal structure of the β-polymorph of ZnMoO4 was re-determined on the basis of single-crystal X-ray diffraction data. In comparison with previous powder X-ray diffraction studies [Katikaneani & Arunachalam (2005 ▸). Eur. J. Inorg. Chem. pp. 3080-3087; Cavalcante et al. (2013 ▸). Polyhedron, 54, 13-25], all atoms were refined with anisotropic displacement parameters, leading to a higher precision with respect to bond lengths and angles. β-ZnMoO4 adopts the wolframite structure type and is composed of distorted ZnO6 and MoO6 octa-hedra, both with point group symmetry 2. The distortion of the octa-hedra is reflected by variation of bond lengths and angles from 2.002 (3)-2.274 (4) Å, 80.63 (11)-108.8 (2)° for equatorial and 158.4 (2)- 162.81 (14)° for axial angles (ZnO6), and of 1.769 (3)-2.171 (3) Å, 73.39 (16)-104.7 (2), 150.8 (2)-164.89 (15)° (MoO6), respectively. In the crystal structure, the same type of MO6 octa-hedra share edges to built up zigzag chains extending parallel to [001]. The two types of chains are condensed by common vertices into a framework structure. The crystal structure can alternatively be described as derived from a distorted hexa-gonally closed packed arrangement of the O atoms, with Zn and Mo in half of the octa-hedral voids.

  16. Redetermination of the crystal structure of β-zinc molybdate from single-crystal X-ray diffraction data

    Directory of Open Access Journals (Sweden)

    Olfa Mtioui-Sghaier

    2015-07-01

    Full Text Available The crystal structure of the β-polymorph of ZnMoO4 was re-determined on the basis of single-crystal X-ray diffraction data. In comparison with previous powder X-ray diffraction studies [Katikaneani & Arunachalam (2005. Eur. J. Inorg. Chem. pp. 3080–3087; Cavalcante et al. (2013. Polyhedron, 54, 13–25], all atoms were refined with anisotropic displacement parameters, leading to a higher precision with respect to bond lengths and angles. β-ZnMoO4 adopts the wolframite structure type and is composed of distorted ZnO6 and MoO6 octahedra, both with point group symmetry 2. The distortion of the octahedra is reflected by variation of bond lengths and angles from 2.002 (3–2.274 (4 Å, 80.63 (11–108.8 (2° for equatorial and 158.4 (2– 162.81 (14° for axial angles (ZnO6, and of 1.769 (3–2.171 (3 Å, 73.39 (16–104.7 (2, 150.8 (2–164.89 (15° (MoO6, respectively. In the crystal structure, the same type of MO6 octahedra share edges to built up zigzag chains extending parallel to [001]. The two types of chains are condensed by common vertices into a framework structure. The crystal structure can alternatively be described as derived from a distorted hexagonally closed packed arrangement of the O atoms, with Zn and Mo in half of the octahedral voids.

  17. Empirically testing vaterite structural models using neutron diffraction and thermal analysis

    OpenAIRE

    Chakoumakos, Bryan C.; Pracheil, Brenda M.; Ryan P. Koenigs; Ronald M. Bruch; Mikhail Feygenson

    2016-01-01

    Otoliths, calcium carbonate (CaCO3) ear bones, are among the most commonly used age and growth structures of fishes. Most fish otoliths are comprised of the most dense CaCO3 polymorph, aragonite. Sturgeon otoliths, in contrast, have been characterized as the rare and structurally enigmatic polymorph, vaterite—a metastable polymorph of CaCO3. Vaterite is an important material ranging from biomedical to personal care applications although its crystal structure is highly debated. We characterize...

  18. Structural and functional characterization of barium zirconium titanate / epoxy composites

    Directory of Open Access Journals (Sweden)

    Filiberto González Garcia

    2011-12-01

    Full Text Available The dielectric behavior of composite materials (barium zirconium titanate / epoxy system was analyzed as a function of ceramic concentration. Structure and morphologic behavior of the composites was investigated by X-ray Diffraction (XRD, Fourier transformed infrared spectroscopy (FT-IR, Raman spectroscopy, field emission scanning electron microscopy (FE-SEM and transmission electron microscopy (TEM analyses. Composites were prepared by mixing the components and pouring them into suitable moulds. It was demonstrated that the amount of inorganic phase affects the morphology of the presented composites. XRD revealed the presence of a single phase while Raman scattering confirmed structural transitions as a function of ceramic concentration. Changes in the ceramic concentration affected Raman modes and the distribution of particles along into in epoxy matrix. Dielectric permittivity and dielectric losses were influenced by filler concentration.

  19. Crystal and magnetic structures of Cr{sub 1∕3}NbSe{sub 2} from neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Gubkin, A. F., E-mail: agubkin@imp.uran.ru; Baranov, N. V. [M.N. Miheev Institute of Metal Physics, Russian Academy of Sciences, 620990 Yekaterinburg (Russian Federation); Institute of Natural Sciences, Ural Federal University, 620083 Yekaterinburg (Russian Federation); Proskurina, E. P.; Sherokalova, E. M.; Selezneva, N. V. [Institute of Natural Sciences, Ural Federal University, 620083 Yekaterinburg (Russian Federation); Kousaka, Y.; Akimitsu, J. [Graduate School of Science, Hiroshima University, Higashi-Hiroshima, Hiroshima 739-8526 (Japan); Center for Chiral Science, Hiroshima University, Higashi-Hiroshima, Hiroshima 739-8526 (Japan); Miao, P.; Lee, S.; Ishikawa, Y.; Torii, S. [Institute of Materials Structure Science, KEK, Tokai, Ibaragi 319-1106 (Japan); Zhang, J. [Institute of Materials Structure Science, KEK, Tokai, Ibaragi 319-1106 (Japan); China Spallation Neutron Source, Institute of High Energy Physics, Chinese Academy of Sciences, Dongguan 523803, Guangdong (China); Kamiyama, T. [Institute of Materials Structure Science, KEK, Tokai, Ibaragi 319-1106 (Japan); Sokendai (Graduate University for Advanced Studies), KEK, Tokai, Ibaragi 319-1106 (Japan); Campo, J. [Aragón Materials Science Institute (CSIC - University of Zaragoza), 50009 Zaragoza (Spain)

    2016-01-07

    Neutron diffraction measurements of the Cr intercalated niobium diselenide Cr{sub 1∕3}NbSe{sub 2} together with magnetization measurements have revealed that this compound exhibits ferromagnetic ordering below T{sub C} = 96 K unlike a chiral helimagnetic order observed in the sulfide compound Cr{sub 1∕3}NbS{sub 2}. As derived from neutron diffraction data, the Cr magnetic moments μ{sub Cr} = 2.83 ± 0.03 μ{sub B} in Cr{sub 1∕3}NbSe{sub 2} are aligned within basal plane. The discrepancy in the magnetic states of Cr{sub 1∕3}NbS{sub 2} and Cr{sub 1∕3}NbSe{sub 2} is ascribed to the difference in the preferential site occupation of Cr ions in crystal lattices. In Cr{sub 1∕3}NbSe{sub 2}, the Cr ions are predominantly distributed over 2b Wyckoff site, which determines a centrosymmetric character of the crystal structure unlike Cr{sub 1∕3}NbS{sub 2}, where the Cr ions are mainly located in 2c position and the crystal structure is non-centrosymmetric.

  20. Protein secondary structure of Green Lynx spider dragline silk investigated by solid-state NMR and X-ray diffraction.

    Science.gov (United States)

    Xu, Dian; Shi, Xiangyan; Thompson, Forrest; Weber, Warner S; Mou, Qiushi; Yarger, Jeffery L

    2015-11-01

    In this study, the secondary structure of the major ampullate silk from Peucetia viridans (Green Lynx) spiders is characterized by X-ray diffraction and solid-state NMR spectroscopy. From X-ray diffraction measurement, β-sheet nanocrystallites were observed and found to be highly oriented along the fiber axis, with an orientational order, fc≈0.98. The size of the nanocrystallites was determined to be on average 2.5nm×3.3nm×3.8nm. Besides a prominent nanocrystalline region, a partially oriented amorphous region was also observed with an fa≈0.89. Two-dimensional (13)C-(13)C through-space and through-bond solid-state NMR experiments were employed to elucidate structure details of P. viridans silk proteins. It reveals that β-sheet nanocrystallites constitutes 40.0±1.2% of the protein and are dominated by alanine-rich repetitive motifs. Furthermore, based upon the NMR data, 18±1% of alanine, 60±2% glycine and 54±2% serine are incorporated into helical conformations. Copyright © 2015 Elsevier B.V. All rights reserved.

  1. Rapid characterization of complex structural phase transitions using powder diffraction and an area detector.

    Science.gov (United States)

    Pattison, P; Knudsen, K D; Cerny, R; Koller, E

    2000-07-01

    The use of a high-intensity and well collimated X-ray beam from a third-generation synchrotron source, combined with an area detector with online readout capabilities, allows high-quality powder patterns to be obtained with exposure times of only a few seconds. Powder measurements of a rare-earth manganate perovskite (Nd(0.43)Sr(0.57)MnO(3)) were performed in the temperature range 105-200 K, and the data were of sufficient quality to be able to extract, via Rietveld refinement, accurate values for the lattice constants and atomic parameters. The temperature dependence of the Mn-O-Mn bond angles and Mn-O distances obtained in this manner illustrate the well known correlation between the distortion of the MnO(6) octahedra and the onset of orbital ordering. The success of this study, for which only two hours of synchrotron beam time was required, indicates the enormous improvements in efficiency and throughput which area detectors are bringing to powder diffraction experiments.

  2. Neutron diffraction study of quantum effects on the pair correlation function of low-density {sup 4}He

    Energy Technology Data Exchange (ETDEWEB)

    Guarini, E. [Istituto Nazionale per la Fisica della Materia, Unita di Ricerca di Firenze, Polo Scientifico Universita di Firenze, via G. Sansone 1, 50019 Sesto Fiorentino (Italy); Barocchi, F. [Istituto Nazionale per la Fisica della Materia, Unita di Ricerca di Firenze, Polo Scientifico Universita di Firenze, via G. Sansone 1, 50019 Sesto Fiorentino (Italy); Dipartimento di Fisica, Polo Scientifico Universita di Firenze, via G. Sansone 1, 50019 Sesto Fiorentino (Italy); Celli, M.; Zoppi, M. [Istituto Nazionale per la Fisica della Materia, Unita di Ricerca di Firenze, Polo Scientifico Universita di Firenze, via G. Sansone 1, 50019 Sesto Fiorentino (Italy); Istituto di Fisica Applicata ' ' Nello Carrara' ' , Consiglio Nazionale delle Ricerche, via Panciatichi 56/30, 50127 Firenze (Italy); Fischer, H.E. [Institut Laue-Langevin, BP 156, 38042 Grenoble Cedex 9 (France); Magli, R. [Istituto Nazionale per la Fisica della Materia, Unita di Ricerca di Firenze, Polo Scientifico Universita di Firenze, via G. Sansone 1, 50019 Sesto Fiorentino (Italy); Dipartimento di Chimica e Biochimica Medica, Universita di Milano, LITA, via F. lli Cervi 93, 20090 Segrate Milano (Italy)

    2002-07-01

    An extensive neutron diffraction investigation on low-density (n<4.35 nm{sup -3}) states of helium gas along the 6-K isotherm has been performed by means of both wide- and small-angle experiments, allowing for the extraction of the zero- and first-order density coefficients of c(k), the Fourier transform of the direct correlation function, in a very wide wavevector region extending from k=1 nm{sup -1} to k=160 nm{sup -1}. The two independent measurements provide quantitatively consistent results, and the experimental quantities show a good agreement with the thermodynamic (i.e. k=0) data. The comparison of the experimental pure two-body correlation with the corresponding result of a classical calculation clearly indicates the need of a quantum-mechanical approach. (orig.)

  3. Nuclear effects in the structure functions

    Indian Academy of Sciences (India)

    E Marco; E Oset; S K Singh

    2003-11-01

    By using a relativistic framework and accurate nuclear spectral function the structure functions 2 and 3 of deep inelastic charged lepton and neutrino scattering are calculated in nuclei and results are presented.

  4. Magnetic structure of Pr6Fe13Ge studied by M(o)ssbauer effect and neutron diffraction

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Magnetic structure of Pr6Fe13Ge at room temperature has been investigated by magnetic measurement, M ssbauer effect and neutron diffraction. Magnetic atoms are closely packed up and down the mirror planes at z=0 and 1/2 and separated by the non-magnetic atoms located on the planes at z=1/4 and 3/4, which constructs an M/NM/M sandwich structure (M: magnetic, NM: non-magnetic). The intralayer magnetic moments couple ferromagnetically and are out of ab plane at a small angle so as to form a component along c-axis. The interlayer coupling is antiferromagnetic for the ab component while ferromagnetic for the c component.

  5. Determination of the magnetic structure of CePt2In7 by means of neutron diffraction

    Science.gov (United States)

    Raba, M.; Ressouche, E.; Qureshi, N.; Colin, C. V.; Nassif, V.; Ota, S.; Hirose, Y.; Settai, R.; Rodière, P.; Sheikin, I.

    2017-04-01

    The magnetic structure of the heavy fermion antiferromagnet CePt2In7 is determined using neutron diffraction. We find a magnetic wave vector qM=(1 /2 ,1 /2 ,1 /2 ) , which is temperature independent up to TN=5.5 K. A staggered moment of 0.45 (1 ) μB at 2 K resides on the Ce ion. The nearest-neighbor moments in the tetragonal basal plane are aligned antiferromagnetically. The moments rotate by 90∘ from one CeIn3 plane to another along the c axis. A much weaker satellite peak with an incommensurate magnetic wave vector qM=(1 /2 ,1 /2 ,0.47 ) seems to develop at low temperature. However, the experimental data available so far are not sufficient to draw a definitive conclusion about the possible coexistence of commensurate and incommensurate magnetic structures in this material.

  6. Structure determination using poorly diffracting membrane-protein crystals: the H+-ATPase and Na+,K+-ATPase case history.

    Science.gov (United States)

    Pedersen, Bjørn P; Morth, J Preben; Nissen, Poul

    2010-03-01

    An approach is presented for the structure determination of membrane proteins on the basis of poorly diffracting crystals which exploits molecular replacement for heavy-atom site identification at 6-9 A maximum resolution and improvement of the heavy-atom-derived phases by multi-crystal averaging using quasi-isomorphous data sets. The multi-crystal averaging procedure allows real-space density averaging followed by phase combination between non-isomorphous native data sets to exploit crystal-to-crystal nonisomorphism despite the crystals belonging to the same space group. This approach has been used in the structure determination of H(+)-ATPase and Na(+),K(+)-ATPase using Ca(2+)-ATPase models and its successful application to the Mhp1 symporter using LeuT as a search model is demonstrated.

  7. Structure Refinement of (Sr,BaNb2O6 Ceramic Powder from Neutron and X-Rays Diffraction Data

    Directory of Open Access Journals (Sweden)

    J.G. Carrio

    2002-03-01

    Full Text Available The structure of polycrystalline strontium barium niobate at room temperature was refined by the Rietveld method. Sintered ceramic samples were used to collect powder neutron and X-ray diffraction data. The ratio Sr/Ba ~ 64/36 was found from the initial batch composition Sr0.61Ba0.39Nb2O6, corroborating with the quantitative X-ray dispersive spectroscopy (EDS measurements. The structure is tetragonal with cell parameters a, b = 12.4504(3 Å and c = 3.9325(1 Å and space group P4bm. It was not necessary to introduce any positional disorder for the oxygen atoms. Cation Nb+5 displacements not parallel to the c direction are presented, which can influence the behavior of the ferroelectric properties.

  8. Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. How much experimental is it?

    Science.gov (United States)

    Tikhonov, Denis S.; Vishnevskiy, Yury V.; Rykov, Anatolii N.; Grikina, Olga E.; Khaikin, Leonid S.

    2017-03-01

    A semi-experimental equilibrium structure of free molecules of pyrazinamide has been determined for the first time using gas electron diffraction method. The refinement was carried using regularization of geometry by calculated quantum chemical parameters. It is discussed to which extent is the final structure experimental. A numerical approach for estimation of the amount of experimental information in the refined parameters is suggested. The following values of selected internuclear distances were determined (values are in Å with 1σ in the parentheses): re(Cpyrazine-Cpyrazine)av = 1.397(2), re(Npyrazine-Cpyrazine)av = 1.332(3), re(Cpyrazine-Camide) = 1.493(1), re(Namide-Camide) = 1.335(2), re(Oamide-Camide) = 1.219(1). The given standard deviations represent pure experimental uncertainties without the influence of regularization.

  9. In-situ High-energy X-ray Diffraction Study of the Local Structure of Supercooled Liquid Si

    Science.gov (United States)

    Lee, G. W.; Kim, T. H.; Sieve, B.; Gangopadhyay, A. K.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.; Robinson, D. S.; Kelton, K. F.; Goldman, A. I.

    2005-01-01

    While changes in the coordination number for liquid silicon upon supercooling, signaling an underlying liquid-liquid phase transition, have been predicted, x-ray and neutron measurements have produced conflicting reports. In particular some studies have found an increase in the first shell coordination as temperature decreases in the supercooled regime, while others have reported increases in the coordination number with decreasing temperature. Employing the technique of electrostatic levitation coupled with high energy x-ray diffraction (125 keV), and rapid data acquisition (100ms collection times) using an area detector, we have obtained high quality structural data more deeply into the supercooled regime than has been possible before. No change in coordination number is observed in this temperature region, calling into question previous experimental claims of structural evidence for the existence of a liquid-liquid phase transition.

  10. Structural studies of carbon nanotubes by powder x-ray diffraction at SPring-8 and KEK PF

    CERN Document Server

    Maniwa, Y; Fujiwara, A

    2003-01-01

    Powder X-ray diffraction (XRD) studies on carbon nanotubes (CNTs) using synchrotron radiation are reported. In spite of the observed broad XRD peak profiles of two-dimensional triangular (hexagonal) lattice of single-wall carbon nanotubes (SWNTs), it was shown that useful structural information, such as the tube diameter and its distribution, can be deduced from detailed analysis of the characteristic XRD patterns. In particular, powder-XRD measurements were performed to study the phase transition of encapsulated materials inside SWNTs. In the C sub 7 sub 0 -one dimensional (1D) crystals formed inside SWNTs, importance of one-dimensionality in the C sub 7 sub 0 -molecular dynamics was suggested. It was also shown that water inside SWNTs undergoes a phase transition from liquid to an ice-nanotube structure below -38degC. Conversion process from SWNT to double-wall carbon nanotube (DWNT) was also studied by XRD.

  11. Fiber diffraction without fibers.

    Science.gov (United States)

    Poon, H-C; Schwander, P; Uddin, M; Saldin, D K

    2013-06-28

    Postprocessing of diffraction patterns of completely randomly oriented helical particles, as measured, for example, in so-called "diffract-and-destroy" experiments with an x-ray free electron laser can yield "fiber diffraction" patterns expected of fibrous bundles of the particles. This will allow "single-axis alignment" to be performed computationally, thus obviating the need to do this by experimental means such as forming fibers and laser or flow alignment. The structure of such particles may then be found by either iterative phasing methods or standard methods of fiber diffraction.

  12. Modern diffraction methods

    CERN Document Server

    Mittemeijer, E J

    2013-01-01

    The role of diffraction methods for the solid-state sciences has been pivotal to determining the (micro)structure of a material. Particularly, the expanding activities in materials science have led to the development of new methods for analysis by diffraction. This book offers an authoritative overview of the new developments in the field of analysis of matter by (in particular X-ray, electron and neutron) diffraction. It is composed of chapters written by leading experts on 'modern diffraction methods'. The focus in the various chapters of this book is on the current forefront of research on

  13. The structure and function of cartilage proteoglycans

    Directory of Open Access Journals (Sweden)

    P J Roughley

    2006-11-01

    Full Text Available Cartilage contains a variety of proteoglycans that are essential for its normal function. These include aggrecan, decorin, biglycan, fibromodulin and lumican. Each proteoglycan serves several functions that are determined by both its core protein and its glycosaminoglycan chains. This review discusses the structure/function relationships of the cartilage proteoglycans, and the manner in which perturbations in proteoglycan structure or abundance can adversely affect tissue function.

  14. Structural investigation of glasses along the MgSiO3-CaSiO3 join: Diffraction studies

    Science.gov (United States)

    Cormier, L.; Cuello, G. J.

    2013-12-01

    The structure of glasses along the MgSiO3-CaSiO3 join has been investigated by X-ray and neutron diffraction measurements. Structure models were constructed by fitting the experimental data using the Reverse Monte Carlo method (RMC). The structural data indicate a random mixing between MgSiO3 and CaSiO3 glasses, in accordance with their melt properties. Though important disordering is observed, the structure evolves continuously along the join. The Ca environment is essentially similar for all compositions, with an average of 6 to 7-coordinated sites. The Mg environment tends to have higher coordinated sites as the MgO content decreases. There is a continuous mixing of Ca-Mg pairs with a non-random distribution emphasized by the distinct cation-cation distances. Changes were observed in the topology of the silicate network. The proportion of non-bridging oxygens decreases, the number of free-oxygens increases and the ring size distribution is shifted to high-membered rings in the Mg-rich glasses. These structural investigations indicate important differences with the crystalline pyroxene structures.

  15. Advances in X-ray free electron laser (XFEL) diffraction data processing applied to the crystal structure of the synaptotagmin-1 / SNARE complex.

    Science.gov (United States)

    Lyubimov, Artem Y; Uervirojnangkoorn, Monarin; Zeldin, Oliver B; Zhou, Qiangjun; Zhao, Minglei; Brewster, Aaron S; Michels-Clark, Tara; Holton, James M; Sauter, Nicholas K; Weis, William I; Brunger, Axel T

    2016-10-12

    X-ray free electron lasers (XFELs) reduce the effects of radiation damage on macromolecular diffraction data and thereby extend the limiting resolution. Previously, we adapted classical post-refinement techniques to XFEL diffraction data to produce accurate diffraction data sets from a limited number of diffraction images (Uervirojnangkoorn et al., 2015), and went on to use these techniques to obtain a complete data set from crystals of the synaptotagmin-1 / SNARE complex and to determine the structure at 3.5 Å resolution (Zhou et al., 2015). Here, we describe new advances in our methods and present a reprocessed XFEL data set of the synaptotagmin-1 / SNARE complex. The reprocessing produced small improvements in electron density maps and the refined atomic model. The maps also contained more information than those of a lower resolution (4.1 Å) synchrotron data set. Processing a set of simulated XFEL diffraction images revealed that our methods yield accurate data and atomic models.

  16. Unified QCD picture of hard diffraction

    CERN Document Server

    Navelet, H

    2001-01-01

    Using a combination of S-Matrix and perturbative QCD properties in the small x_{Bjorken} regime, we propose a formulation of hard diffraction unifying the partonic (Ingelman-Schlein) Pomeron, Soft Colour Interaction and QCD dipole descriptions. In particular, we show that all three approaches give an unique and mutually compatible formula for the proton diffractive structure functions incorporating perturbative and non perturbative QCD features.

  17. "Good-Walker" + QCD dipoles = Hard Diffraction

    CERN Document Server

    Peschanski, R

    1998-01-01

    The Good-Walker mechanism for diffraction is shown to provide a link between total and diffractive structure functions and to be relevant for QCD calculations at small x_{Bj}. For Deep-Inelastic scattering on a small-size target (cf. an onium) the r\\^ ole of Good-Walker ``diffractive eigenstates'' is played by the QCD dipoles appearing in the $1/N_C$ limit of QCD. Hard diffraction is thus related to the QCD tripe-dipole vertex which has been recently identified (and calculated) as being a conformal invariant correlator and/or a closed-string amplitude. An extension to hard diffraction at HERA via $k_T-$factorisation of the proton vertices leads to interesting phenomenology.

  18. Structural assignment of 6-oxy purine derivatives through computational modeling, synthesis, X-ray diffraction, and spectroscopic analysis.

    Science.gov (United States)

    Zhao, Xinyun; Chen, Xi; Yang, Guang-Fu; Zhan, Chang-Guo

    2010-05-27

    6-Oxy purine derivatives have been considered as potential therapeutic agents in various drug discovery efforts reported in the literature. However, the structural assignment of this important class of compounds has been controversial concerning the specific position of a hydrogen atom in the structure. To theoretically determine the most favorable type of tautomeric form of 6-oxy purine derivatives, we have carried out first-principles electronic structure calculations on the possible tautomeric forms (A, B, and C) and their relative stability of four representative 6-oxy purine derivatives (compounds 1-4). The computational results in both the gas phase and aqueous solution clearly reveal that the most favorable type of tautomeric form of these compounds is A, in which a hydrogen atom bonds with the N1 atom on the purine ring. To examine the computational results, one of the 6-oxy purine derivatives (i.e., compound 4) has been synthesized and its structure has been characterized by X-ray diffraction and spectroscopic analysis. All of the obtained computational and experimental data are consistent with the conclusion that the 6-oxy purine derivative exists in tautomer A. The conclusive structural assignment reported here is expected to be valuable for future computational studies on 6-oxy purine derivative binding with proteins and for computational drug design involving this type of compounds.

  19. Disorder determined by high-resolution powder diffraction: structure of pentamethylcyclopentadienyllithium.

    Science.gov (United States)

    Dinnebier; Schneider; van Smaalen S; Olbrich; Behrens

    1999-02-01

    The crystal structure of pentamethylcyclopentadienyllithium, [Li(C(10)H(15))] (LiCp*), has been determined from a high-resolution powder pattern by modelling and the maximum entropy method (MEM). The compound crystallizes in space group R3m with lattice parameters a = b = 14.7711 (5), c = 3.82206 (6) Å and V = 722.19 (4) Å(3) (Z = 3). LiCp* forms polymeric 'multidecker' chains along the c axis. The pentamethylcyclopentadienyl anions are coplanar with each other and show threefold rotational disorder. The MEM calculations did not only confirm the structural model and the type of disorder, but also discovered additional symmetry compared with the Rietveld analysis. This is the first solid-state structure of a Lewis-base-free alkali metal Cp* compound.

  20. PRELIMINARY RESULTS IN SYNCHROTRON X-RAY DIFFRACTION MEASUREMENTS OF RUBBER COMPOSITES STRUCTURE BEFORE AND AFTER EXPOSURE TO HYDROGEN

    Directory of Open Access Journals (Sweden)

    Francesca Cosmi

    2011-05-01

    Full Text Available In future years, fuel cells are expected to represent a promising technology as a source of heat and electricity in buildings and of electrical power for vehicles, since fossil fuels are exhausting and significantly degrade air quality. It is well known that, when exposed to a hydrogen environment, hydrogen embrittlerment may affect materials such as iron and steel. But these are not the only materials that are used for hydrogen equipment. In particular, the rubber materials used for O–rings that seal high pressure hydrogen gas equipment show problems of internal fracture, called blister fracture, when the gas is rapidly decompressed. As many different kinds of fillers can be used, in this work we started to investigate the influence of the type of filler on the rubber composites structure, by means of X-ray diffraction measurements performed at the Elettra synchrotron radiation facility in Trieste. In this preliminary study, three kinds of samples were analyzed before and after exposure to hydrogen: Sulphur vulcanized EPDM, Peroxide vulcanized EPDM and Sulphur vulcanized NBR. While Peroxide vulcanized samples did not show significant differences in the diffraction pattern, changes could be detected in the cristalline form of Sulfure vulcanized rubber.

  1. Neutron and X-ray diffraction and empirical potential structure refinement modelling of magnesium stabilised amorphous calcium carbonate

    DEFF Research Database (Denmark)

    Cobourne, G.; Mountjoy, G.; Rodriguez Blanco, Juan Diego

    2014-01-01

    from CO3 molecules and 0.6 oxygen atoms from H2O molecules. The average CaO bond length is 2.40 Å. The distribution of Ca in the model is homogeneous with a uniformly distributed Ca-rich network and no evidence of the Ca-poor channels as previously reported for a reverse Monte Carlo model of ACC......Amorphous calcium carbonate (ACC) plays a key role in biomineralisation processes in sea organisms. Neutron and X-ray diffraction have been performed for a sample of magnesium-stabilised ACC, which was prepared with a Mg:Ca ratio of 0.05:1 and 0.25 H2O molecules per molecule of CO3. The empirical...... potential structure refinement method has been used to make a model of magnesium-stabilised ACC and the results revealed a fair agreement with the experimental diffraction data. The model has well-defined CO3 and H2O molecules. The average coordination number of Ca is 7.4 and is composed of 6.8 oxygen atoms...

  2. Structural analysis of multilayer metal nitride films CrN/MoN using electron backscatter diffraction (EBSD)

    Science.gov (United States)

    Postolnyi, Bogdan; Bondar, Oleksandr; Opielak, Marek; Rogalski, Przemysław; Araújo, João. Pedro

    2016-12-01

    The electron backscatter diffraction (EBSD) analysis method was used for studying structure and properties of multilayer nitride CrN/MoN coatings fabricated by cathode arc physical vapour deposition (Arc-PVD). Samples were deposited on steel substrate with different single layer thickness from tens nanometers to 1 micron and with total thickness of coatings up to 8-13 μm. Colour grains mapping, grain size distribution profiles, pole figures and texture analyses were the main research instruments. Studying of obtained coatings was performed on specially prepared polished cross-section samples. The dependence between single layer thickness and grain size of materials, which is also changing through depth profile of the coating, was observed. In addition, it was possible to study phase composition, prevailing crystals orientation, dominant texture and grains growth. Studying of grains size, as well as other indicated parameters, is a very important task because it gives an information about grains interfaces volume, which causes changes in mechanical properties of material. Obtained results were cross-checked by X-ray diffraction analysis (XRD) where it was possible.

  3. Use of Bayesian Inference in Crystallographic Structure Refinement via Full Diffraction Profile Analysis

    Science.gov (United States)

    Fancher, Chris M.; Han, Zhen; Levin, Igor; Page, Katharine; Reich, Brian J.; Smith, Ralph C.; Wilson, Alyson G.; Jones, Jacob L.

    2016-01-01

    A Bayesian inference method for refining crystallographic structures is presented. The distribution of model parameters is stochastically sampled using Markov chain Monte Carlo. Posterior probability distributions are constructed for all model parameters to properly quantify uncertainty by appropriately modeling the heteroskedasticity and correlation of the error structure. The proposed method is demonstrated by analyzing a National Institute of Standards and Technology silicon standard reference material. The results obtained by Bayesian inference are compared with those determined by Rietveld refinement. Posterior probability distributions of model parameters provide both estimates and uncertainties. The new method better estimates the true uncertainties in the model as compared to the Rietveld method. PMID:27550221

  4. Molecular and crystalline structures of three (S)-4-alkoxycarbonyl-2-azetidinones containing long alkyl side chains from synchrotron X-ray powder diffraction data.

    Science.gov (United States)

    Seijas, Luis E; Mora, Asiloé J; Delgado, Gerzon E; López-Carrasquero, Francisco; Báez, María E; Brunelli, Michela; Fitch, Andrew N

    2009-12-01

    The (S)-4-alkoxo-2-azetidinecarboxylic acids are optically active beta-lactam derivatives of aspartic acid, which are used as precursors of carbapenem-type antibiotics and poly-beta-aspartates. The crystal structures of three (S)-4-alkoxo-2-azetidinecarboxylic acids with alkyl chains with 10, 12 and 16 C atoms were solved using parallel tempering and refined against the X-ray powder diffraction data using the Rietveld method. The azetidinone rings in the three compounds display a pattern of asymmetrical bond distances and an almost planar conformation; these characteristics are compared with periodic solid-state, gas-phase density-functional theory (DFT) calculations and MOGUL average bond distances and angles from the CSD. The compounds pack along [001] as corrugated sheets separated by approximately 4.40 A and connected by hydrogen bonds of the type N-H...O.

  5. Synthesis of hydroxyapatite and structural refinement by X-ray diffraction; Sintese da hidroxiapatita e refinamento estrutural por difracao de raios-X

    Energy Technology Data Exchange (ETDEWEB)

    Araujo, Jorge Correa de [Universidade do Estado do Rio de Janeiro (UERJ), Sao Goncalo, RJ (Brazil). Faculdade de Formacao de Professores; Sena, Lidia [Instituto Nacional de Metrologia, Normalizacao e Qualidade Industrial (INMETRO), Duque de Caxias, RJ (Brazil). Div. de Metrologia de Materiais; Bastos, Ivan Napoleao [Universidade do Estado do Rio de Janeiro (UERJ), Nova Friburgo, RJ (Brazil). Inst. Politecnico]. E-mail: jcaraujo@iprj.uerj.br; Soares, Gloria Dulce de Almeida [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil)

    2007-07-01

    A sample of hydroxyapatite was synthesized and its crystalline structure was analyzed by X-ray diffraction by means of the Rietveld method. Two functions were used to fit the peak profiles, modified Voigt (TCHZ) and Pearson VII. The occupational factors and lattice parameters obtained by both models show that the sample does not contain relevant cationic substitutions. The interatomic distances from Ca1 to oxygens O1, O2 and O3 were adequate for a pure hydroxyapatite without defect at site Ca1. Besides, the use of multiple lines in planes (300) and (002) associated with the model Pearson VII resulted in good agreement with the TCHZ model with respect to the size-strain effects with an ellipsoidal shape of crystallites. In conclusion, the procedures adopted in the synthesis of hydroxyapatite produced a pure and crystalline material. The experimental results of transmission electron microscopy confirmed the predicted shape of crystals. (author)

  6. Photon structure function in supersymmetric QCD revisited

    Energy Technology Data Exchange (ETDEWEB)

    Sahara, Ryo, E-mail: sahara@scphys.kyoto-u.ac.jp [Department of Physics, Graduate School of Science, Kyoto University, Kitashirakawa, Kyoto 606-8502 (Japan); Uematsu, Tsuneo, E-mail: uematsu@scphys.kyoto-u.ac.jp [Department of Physics, Graduate School of Science, Kyoto University, Kitashirakawa, Kyoto 606-8502 (Japan); Kitadono, Yoshio, E-mail: kitadono@phys.sinica.edu.tw [Institute of Physics, Academia Sinica, Taipei, Taiwan (China)

    2012-02-07

    We investigate the virtual photon structure function in the supersymmetric QCD (SQCD), where we have squarks and gluinos in addition to the quarks and gluons. Taking into account the heavy particle mass effects to the leading order in QCD and SQCD we evaluate the photon structure function and numerically study its behavior for the QCD and SQCD cases.

  7. Photon Structure Function in Supersymmetric QCD Revisited

    CERN Document Server

    Sahara, Ryo; Kitadono, Yoshio

    2011-01-01

    We investigate the virtual photon structure function in the supersymmetric QCD (SQCD), where we have squarks and gluinos in addition to the quarks and gluons. Taking into account the heavy particle mass effects to the leading order in QCD and SQCD we evaluate the photon structure function and numerically study its behavior for the QCD and SQCD cases.

  8. Precession electron diffraction of Mn2O3 and PbMnO2.75: solving structures where X-rays fail.

    Science.gov (United States)

    Klein, Holger

    2011-05-01

    The structure solutions of the two phases Mn(2)O(3) and PbMnO(2.75) by precession electron diffraction (PED) are presented. In the powder samples used these structures could not be solved by X-ray diffraction because Mn(2)O(3) is a minority phase in an MnO(2) powder and the complex structure of PbMnO(2.75) leads to severe peak overlap in the powder diffraction pattern. The influence of different parameters on the structure solution is studied, i.e. the number of reflections measured, precession angle, resolution limit and Lorentz-type correction. It is shown that the number of reflections is the most important parameter for successful structure solution from PED data.

  9. Small angle neutron diffraction studies of vortex structures in high temperature superconductors

    DEFF Research Database (Denmark)

    Cubitt, R.; Forgan, E.M.; Wylie, M.T.

    1994-01-01

    We have used neutron scattering to provide direct information about flux structures in the bulk of crystals of the superconductor Bi2Sr2CaCu2O8. Its extremely high effective mass anisotropy, makes the flux lattice susceptable to melting and also to decomposition into 'pancake' vortices, which would...

  10. WAY TO DETERMINE STIFFNESS FUNCTION OF STRUCTURE

    Institute of Scientific and Technical Information of China (English)

    WANG De-ming; GAI Bing-zheng

    2005-01-01

    For calculating the stiffness function of a structure, the differential equation of the vibration of the structure was divided into the differential equation on the original stiffness function that was known, and Fredholm integral equation of the first kind on the undetermined stiffness function that was unknown. And the stable solutions of the integral equation, when the smooth factor was equal to zero, was solved by the extrapolation with p smooth factors. So the stiffness function of the structure is obtained. Applied examples show that the method is feasible and effective.

  11. Functional evolution of nuclear structure

    OpenAIRE

    Wilson, Katherine L.; Dawson, Scott C.

    2011-01-01

    The evolution of the nucleus, the defining feature of eukaryotic cells, was long shrouded in speculation and mystery. There is now strong evidence that nuclear pore complexes (NPCs) and nuclear membranes coevolved with the endomembrane system, and that the last eukaryotic common ancestor (LECA) had fully functional NPCs. Recent studies have identified many components of the nuclear envelope in living Opisthokonts, the eukaryotic supergroup that includes fungi and metazoan animals. These compo...

  12. Isotopic quantum effects in water structure measured with high energy photon diffraction

    Science.gov (United States)

    Tomberli, B.; Benmore, C. J.; Egelstaff, P. A.; Neuefeind, J.; Honkimäki, V.

    2000-03-01

    High energy electromagnetic radiation scattering techniques have been used to measure the structural differences between light and heavy water: we have studied both intra- and intermolecular effects. These methods and our data analysis are described in detail. We have observed a maximum isotopic effect of 1.6% relative to the magnitude of the x-ray structure factor. Our uncertainties are an order of magnitude smaller than those of previous icons/Journals/Common/gamma" ALT="gamma" ALIGN="TOP"/> -ray measurements (Root J H, Egelstaff P A and Hime A 1986 Chem. Phys. 109 5164) and this has permitted us to test accurately the available quantum simulation results on water. The SPC and TIP4P potentials reproduce the measured results in r -space moderately well for intermolecular effects at distances greater than 2.5 Å. These results show that H2 O is a slightly more disordered liquid than D2 O at the same temperature.

  13. Photo-and Electro-Switchable 1/2D Diffractive Structures Exploiting Soft-Matter

    Science.gov (United States)

    2013-05-01

    kind of systems and evidences the absence of LC droplets , whose presence could yield some scattering of the impinging light and some depolarization...micro-channels in a “selective way”( microfluidic etching), without affecting the morphology of the polymeric structure. Then, we have infiltrated the...Microscopy (TEM, by Jeol JEM-1011 microscope, operating at 100 kV) analyses have been performed by depositing one droplet of different aqueous GNR

  14. Angular correlations of photons from solution diffraction at a free-electron laser encode molecular structure

    Directory of Open Access Journals (Sweden)

    Derek Mendez

    2016-11-01

    Full Text Available During X-ray exposure of a molecular solution, photons scattered from the same molecule are correlated. If molecular motion is insignificant during exposure, then differences in momentum transfer between correlated photons are direct measurements of the molecular structure. In conventional small- and wide-angle solution scattering, photon correlations are ignored. This report presents advances in a new biomolecular structural analysis technique, correlated X-ray scattering (CXS, which uses angular intensity correlations to recover hidden structural details from molecules in solution. Due to its intense rapid pulses, an X-ray free electron laser (XFEL is an excellent tool for CXS experiments. A protocol is outlined for analysis of a CXS data set comprising a total of half a million X-ray exposures of solutions of small gold nanoparticles recorded at the Spring-8 Ångström Compact XFEL facility (SACLA. From the scattered intensities and their correlations, two populations of nanoparticle domains within the solution are distinguished: small twinned, and large probably non-twinned domains. It is shown analytically how, in a solution measurement, twinning information is only accessible via intensity correlations, demonstrating how CXS reveals atomic-level information from a disordered solution of like molecules.

  15. Structural Investigation of Sodium Layered Oxides Via in Situ Synchrotron X-Ray Diffraction

    DEFF Research Database (Denmark)

    Jung, Young Hwa; Christiansen, Ane Sælland; Johnsen, Rune

    2015-01-01

    Sodium layered oxides with mixed transition metals have received significant attention as positive electrode candidates for sodium-ion batteries due to high reversible capacity. Sodium layered oxides would be more promising candidates than lithium-compounds in terms of high stability of MO2 slabs...... further relaxation step. We carefully scrutinized reversible structural phase transformations during electrochemical reaction of P2 and O3-layered compounds based on in situ analysis, and detailed results will be discussed.......Sodium layered oxides with mixed transition metals have received significant attention as positive electrode candidates for sodium-ion batteries due to high reversible capacity. Sodium layered oxides would be more promising candidates than lithium-compounds in terms of high stability of MO2 slabs...... electrochemical reaction is generally considered to be a pivotal feature for understanding the relationship between layered structures and electrochemical properties. Here the structure, phase stability, and electrochemical properties of two kinds of layered oxides, P2 and O3, are investigated through in...

  16. Structure and function in flow networks

    CERN Document Server

    Rubido, Nicolás; Baptista, Murilo S

    2013-01-01

    This Letter presents a unified approach for the fundamental relationship between structure and function in flow networks by solving analytically the voltages in a resistor network, transforming the network structure to an effective all-to-all topology, and then measuring the resultant flows. Moreover, it defines a way to study the structural resilience of the graph and to detect possible communities.

  17. High-pressure crystal structure of the non-linear optical compound BiB(3)O(6) from two-dimensional powder diffraction data.

    Science.gov (United States)

    Dinnebier, R E; Hinrichsen, B; Lennie, A; Jansen, M

    2009-02-01

    Our recently proposed method for automatic detection, calibration and evaluation of Debye-Scherrer ellipses using pattern-recognition techniques and advanced signal filtering was applied to the two-dimensional powder diffraction data of the non-ferroelectric, non-centrosymmetric non-linear optical (NLO) compound alpha-BiB(3)O(6) as a function of pressure. At ambient conditions, alpha-BiB(3)O(6) crystallizes in the space group C2 (phase I). In the pressure range between P = 6.09 and 6.86 GPa, it exhibits a first-order phase transition into a structure with the space group C1 (P1) [phase II at P = 8.34 GPa: a = 7.4781 (6), b = 3.9340 (4), c = 6.2321 (6) A, alpha = 93.73 (1), beta = 102.93 (1), gamma = 90.76 (1) degrees , and V = 178.24 (3) A(3)]. Non-linear compression behaviour over the entire pressure range is observed, which can be described by two Vinet relations in the ranges from P = 0.0 to 6.09 GPa, and from P = 6.86 to 11.6 GPa. The extrapolated bulk moduli of the high-pressure phases were determined to be K(0) = 38 (1) GPa for phase I, and K(0) = 114 (10) GPa for phase II. The crystal structures of both phases were refined against X-ray powder diffraction data measured at several pressures between 0.0 and 11.6 GPa. The structural phase transition of alpha-BiB(3)O(6) is mainly characterized by a reorientation of the [BO(3)](3-) triangles, the [BO(4)](5-) tetrahedra and the lone electron pair which is localized at Bi(3+), in order to optimize crystal packing.

  18. Neutron diffraction investigations of zero-field and field-induced magnetic structures of DyNiSn single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Murogaki, K. [Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan)]. E-mail: murogaki@fiberbit.net; Kawano, S. [Research Reactor Institute, Kyoto University, Osaka 590-0494 (Japan); Andoh, Y. [Faculty of Regional Sciences, Tottori University, Tottori 680-8551 (Japan); Takahashi, M. [Institute of Materials Science, University of Tsukuba, Ibaraki 305-8573 (Japan); Kurisu, M. [Japan Advanced Institute of Science and Technology, Ishikawa 923-1292 (Japan); Nakamoto, G. [Japan Advanced Institute of Science and Technology, Ishikawa 923-1292 (Japan); Anh, D.T. Kim [Japan Advanced Institute of Science and Technology, Ishikawa 923-1292 (Japan); Tsutaoka, T. [Graduate School of Education, Hiroshima University, Hiroshima 739-8524 (Japan)

    2006-02-09

    Single crystal neutron diffraction studies have been performed on the rare-earth ternary compound, DyNiSn. This crystal exhibits an incommensurate magnetic structure expressed by the propagation vector, Q = (0.662 0.352 0) with its third harmonics at low temperatures. In an external magnetic field applied along the c-axis DyNiSn shows incommensurate modulation with Q = (1 0.315 0) at 1.6 K, while along the easy magnetization direction of the b-axis a commensurate modulation with Q = (2/3 0 0) develops at 2 K. The results along the b-axis are fully consistent with the magnetization curve.

  19. A Comparative Study on the Selected Area Electron Diffraction Pattern of Fe Oxide/Au Core-shell Structured Nanoparticles

    Institute of Scientific and Technical Information of China (English)

    Qianghua LU; Kailun YAO; Dong XI; Zuli LIU; Xiaoping LUO; Qin NING

    2007-01-01

    The selected area electron diffraction (SAED) pattern of magnetic iron oxide core/gold shell nanoparticles has been studied. For the composite particles with mean size less than 10 nm, their SAED pattern is found to be different from either the pattern of pure Fe oxide nanoparticles or that of pure Au particles. Based on the fact that the ring diameters of these composite particles fit the characteristic relation for the fcc structure, the Au atoms on surfaces of the concerned particles are supposed to pack in a way more tightly than they usually do in pure Au nanoparticles. The driving force for this is the coherency strain which enables the shell material at the heterostructured interface to adapt the lattice parameters of the core.

  20. Structural properties of GaN(0001) epitaxial layers revealed by high resolution X-ray diffraction

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    High-resolution X-ray diffraction has been used to analyze GaN(0001) epitaxial layers on sapphire substrates. Several structural properties of GaN, including the lattice constants, strains, and dislocation densities are revealed by the technique of X-ray dffraction (XRD). Lattice constants calculated from the omega/2theta scan are c=0.5185 nm and a=0.3157 nm. Also, the in-plane strain is -1.003%, while out of the plane, the epitaxial film is almost relaxed. Several methods are used to deduce the mosaicity and dislocation density of GaN, showing that the edge type dislocations are the overwhelming majority.

  1. Conformational analysis of an acyclic tetrapeptide: ab-initio structure determination from X-ray powder diffraction, Hirshfeld surface analysis and electronic structure.

    Science.gov (United States)

    Das, Uday; Naskar, Jishu; Mukherjee, Alok Kumar

    2015-12-01

    A terminally protected acyclic tetrapeptide has been synthesized, and the crystal structure of its hydrated form, Boc-Tyr-Aib-Tyr-Ile-OMe·2H2O (1), has been determined directly from powder X-ray diffraction data. The backbone conformation of tetrapeptide (1) exhibiting two consecutive β-turns is stabilized by two 4 → 1 intramolecular N-H · · · O hydrogen bonds. In the crystalline state, the tetrapeptide molecules are assembled through water-mediated O-H · · · O hydrogen bonds to form two-dimensional molecular sheets, which are further linked by intermolecular C-H · · · O hydrogen bonds into a three-dimensional supramolecular framework. The molecular electrostatic potential (MEP) surface of (1) has been used to supplement the crystallographic observations. The nature of intermolecular interactions in (1) has been analyzed quantitatively through the Hirshfeld surface and two-dimensional fingerprint plot. The DFT optimized molecular geometry of (1) agrees closely with that obtained from the X-ray structure analysis. The present structure analysis of Boc-Tyr-Aib-Tyr-Ile-OMe·2H2 O (1) represents a case where ab-initio crystal structure of an acyclic tetrapeptide with considerable molecular flexibility has been accomplished from laboratory X-ray powder diffraction data.

  2. Magnetic structure of La2O3FeMnSe2: neutron diffraction and physical property measurements.

    Science.gov (United States)

    Landsgesell, S; Blumenröther, E; Prokeš, K

    2013-02-27

    We report on the characterization of the mixed layered lanthanum iron manganese oxyselenide La(2)O(3)FeMnSe(2), where Fe and Mn share the same crystallographic position. The susceptibility data show a magnetic transition temperature of 76 K and a strong difference between field cooled and zero field cooled (ZFC) data at low fields. While the ZFC magnetization curve exhibits negative values below about 45 K, hysteresis measurement reveals, after an initial negative magnetic moment, a hysteresis loop typical for ferromagnetic material, pointing to competing ferromagnetic and antiferromagnetic interactions. Resistivity and dielectric permittivity measurements indicate that La(2)O(3)FeMnSe(2) is a semiconductor. We performed x-ray diffraction at 295 K and neutron diffraction at 90 and 1.7 K. The nuclear and magnetic structure was refined in the space group I4/mmm with a = 4.11031 (3) Å and c = 18.7613 (2) Å at 295 K. We did not detect a structural distortion and the Fe and Mn atoms were randomly distributed. The magnetic order was found to be antiferromagnetic, with a propagation vector q = (0,0,0) and magnetic moments of 3.44 (5) μ(B) per Fe/Mn atom aligned within the a-b plane. This magnetic order is different with respect to the pure Fe or Mn compositions reported in other studies.

  3. Solid state characterization and crystal structure from X-ray powder diffraction of two polymorphic forms of ranitidine base.

    Science.gov (United States)

    de Armas, Héctor Novoa; Peeters, Oswald M; Blaton, Norbert; Van Gyseghem, Elke; Martens, Johan; Van Haele, Gerrit; Van Den Mooter, Guy

    2009-01-01

    Ranitidine hydrochloride (RAN-HCl), a known anti-ulcer drug, is the product of reaction between HCl and ranitidine base (RAN-B). RAN-HCl has been extensively studied; however this is not the case of the RAN-B. The solid state characterization of RAN-B polymorphs has been carried out using different analytical techniques (microscopy, thermal analysis, Fourier transform infrared spectrometry in the attenuated total reflection mode, (13)C-CPMAS-NMR spectroscopy and X-ray powder diffraction). The crystal structures of RAN-B form I and form II have been determined using conventional X-ray powder diffraction in combination with simulated annealing and whole profile pattern matching, and refined using rigid-body Rietveld refinement. RAN-B form I is a monoclinic polymorph with cell parameters: a = 7.317(2), b = 9.021(2), c = 25.098(6) A, beta = 95.690(1) degrees and space group P2(1)/c. The form II is orthorhombic: a = 31.252(4), b = 13.052(2), c = 8.0892(11) A with space group Pbca. In RAN-B polymorphs, the nitro group is involved in a strong intramolecular hydrogen bond responsible for the existence of a Z configuration in the enamine portion of the molecules. A tail to tail packing motif can be denoted via intermolecular hydrogen bonds. The crystal structures of RAN-B forms are compared to those of RAN-HCl polymorphs. RAN-B polymorphs are monotropic polymorphic pairs.

  4. Magnetic Structure of Tb-Tm Alloys Studied by Neutron Diffraction

    DEFF Research Database (Denmark)

    Hansen, P.; Lebech, Bente

    1976-01-01

    Single crystals of Tb-Tm alloys with Tm contents of 12%, 40%, 55% and 65% were investigated by neutron diffractometry over the temperature range 4.2-300K. All these alloys order magnetically to a basal plane spiral below the Neel temperature. Below the Curie temperature the magnetic ordering of t...... is modulated along the c axis (CAM structure). Tb-Tm alloys have an inhomogeneous phase, where the spins associated with the Tb ions lie in the basal plane, while the spins associated with the Tm ions order along the c axis....

  5. On the crystal energy and structure of A2TinO2n+1 (A=Li, Na, K) titanates by DFT calculations and neutron diffraction

    Science.gov (United States)

    Catti, Michele; Pinus, Ilya; Scherillo, Antonella

    2013-09-01

    First-principles quantum-mechanical calculations (CRYSTAL09 code, B3LYP functional) were performed on alkali titanates A2TinO2n+1 with layered structure (n=3,4,6). Monoclinic structural types with unshifted (P21/m) and with shifted (C2/m) layers were considered. Crystal energies and full structural details were obtained for all Li, Na, and K phases. Neutron diffraction data were collected on powder samples of P21/m-Li2Ti3O7 (a=9.3146(3), b=3.7522(1), c=7.5447(3) Å, β=97.611(4)°) and C2/m-K2Ti4O9 (a=18.2578(8), b=3.79160(9), c=12.0242(4) Å, β=106.459(4)°) and their structures were Rietveld-refined. Computed energies show the P21/m arrangement as favoured over the C2/m one for n=3, and the opposite holds for n=6. In the n=4 case the P21/m configuration is predicted to be more stable for Li and Na, and the C2/m one for K titanates. Analysis of Li-O and K-O crystal-chemical environments from experiment and theory shows that the alkali atom bonding is stabilized/destabilized in the different phases consistently with the energy trend.

  6. Structure and Function of Lipase

    DEFF Research Database (Denmark)

    Skjold-Jørgensen, Jakob

    out to calculate the energydifference between the open and closed lid conformation for TlL and a selection of lid-variants (PaperIII). Here, a correlation between experimental and theoretical data was discovered supporting the notionlid plays a key role in governing activation at the interface...... towards an open conformation enabling the substrate to gain access, thus initiating catalysis.Lipases have been studied for decades and their functional features have drawn much attention withinindustrial applications since their first discovery. However, given that their molecular action takes placeat...... onthe activation mechanism. From characterization studies of these variants we have shown (Paper I) thatthe lid-region plays a crucial role in governing interfacial activation and enzymatic activity. Specifically,using a combination of spectroscopic and enzymatic activity-based methods we have...

  7. Structural and functional aspects of PR-10 proteins.

    Science.gov (United States)

    Fernandes, Humberto; Michalska, Karolina; Sikorski, Michal; Jaskolski, Mariusz

    2013-03-01

    Physical, chemical and biological stress factors, such as microbial infection, upregulate the transcription levels of a number of plant genes, coding for the so-called pathogenesis-related (PR) proteins. For PR proteins of class-10 (PR-10), the biological function remains unclear, despite two decades of scientific research. PR-10 proteins have a wide distribution throughout the plant kingdom and the class members share size and secondary structure organization. Throughout the years, we and other groups have determined the structures of a number of PR-10 proteins, both in the crystalline state by X-ray diffraction and in solution by NMR spectroscopy. Despite the accumulating structural information, our understanding of PR-10 function is still limited. PR-10 proteins are rather small (~ 160 amino acids) with a fold consisting of three α helices and seven antiparallel β strands. These structural elements enclose a large hydrophobic cavity that is most probably the key to their functional relevance. Also, the outer surface of these proteins is of extreme interest, as epitopes from a PR-10 subclass cause allergic reactions in humans. © 2013 The Authors Journal compilation © 2013 FEBS.

  8. Powder diffraction in structural characterization of dienediaminoketones of the indolin-3-one series

    Indian Academy of Sciences (India)

    Vladimir V Chernyshev; Natalia S Monakhova

    2010-09-01

    Crystal structures of five derivatives of dienediaminoketones - 3-amino-3-(dimethylamino)-2-[(3-oxo-1,3-dihydro-2H-indol-2-ylidene)methyl]acrylonitrile (1); 3-amino-2-[(3-oxo-1,3-dihydro-2Hindol-2-ylidene)methyl]-3-pyperidin-1-ylacrylonitrile (2); 3-amino-3-morpholin-4-yl-2-[(3-oxo-1,3-dihydro-2H-indol-2-ylidene)methyl]acrylonitrile (3); 3-amino-3-[(4-methoxyphenyl)amino]-2-[(3-oxo-1,3-dihydro-2H-indol-2-ylidene)methyl]acrylonitrile (4) and 3-amino-3-(benzylamino)-2-[(3-oxo-1,3-dihydro-2H-indol-2-ylidene)methyl]acrylonitrile (5) - were determined from powder patterns measured with the laboratory powder diffractometer. The single crystal structure of the hydrate of ethanol solvate of 3 - 3·0.33C2H6O·0.33H2O (3a) - is also presented. The hydrogen-bonding patterns of all compounds are discussed.

  9. Nitrogenase structure and function relationships by density functional theory.

    Science.gov (United States)

    Harris, Travis V; Szilagyi, Robert K

    2011-01-01

    Modern density functional theory has tremendous potential with matching popularity in metalloenzymology to reveal the unseen atomic and molecular details of structural data, spectroscopic measurements, and biochemical experiments by providing insights into unobservable structures and states, while also offering theoretical justifications for observed trends and differences. An often untapped potential of this theoretical approach is to bring together diverse experimental structural and reactivity information and allow for these to be critically evaluated at the same level. This is particularly applicable for the tantalizingly complex problem of the structure and molecular mechanism of biological nitrogen fixation. In this chapter we provide a review with extensive practical details of the compilation and evaluation of experimental data for an unbiased and systematic density functional theory analysis that can lead to remarkable new insights about the structure-function relationships of the iron-sulfur clusters of nitrogenase.

  10. Functional materials discovery using energy-structure-function maps

    Science.gov (United States)

    Pulido, Angeles; Chen, Linjiang; Kaczorowski, Tomasz; Holden, Daniel; Little, Marc A.; Chong, Samantha Y.; Slater, Benjamin J.; McMahon, David P.; Bonillo, Baltasar; Stackhouse, Chloe J.; Stephenson, Andrew; Kane, Christopher M.; Clowes, Rob; Hasell, Tom; Cooper, Andrew I.; Day, Graeme M.

    2017-03-01

    Molecular crystals cannot be designed in the same manner as macroscopic objects, because they do not assemble according to simple, intuitive rules. Their structures result from the balance of many weak interactions, rather than from the strong and predictable bonding patterns found in metal-organic frameworks and covalent organic frameworks. Hence, design strategies that assume a topology or other structural blueprint will often fail. Here we combine computational crystal structure prediction and property prediction to build energy-structure-function maps that describe the possible structures and properties that are available to a candidate molecule. Using these maps, we identify a highly porous solid, which has the lowest density reported for a molecular crystal so far. Both the structure of the crystal and its physical properties, such as methane storage capacity and guest-molecule selectivity, are predicted using the molecular structure as the only input. More generally, energy-structure-function maps could be used to guide the experimental discovery of materials with any target function that can be calculated from predicted crystal structures, such as electronic structure or mechanical properties.

  11. The Crystal Structure of the Malaria Pigment Hemozoin as Elucidated by X-ray Powder Diffraction

    DEFF Research Database (Denmark)

    Straasø, Tine

    in the eradication of malaria. This thesis is a step towards that goal. When examining red blood cells from an infected person under a microscope dark pigment is observed. This dark pigment is actually small crystals called hemozoin. Hemozoin is a by-product formed by the parasite and a necessity for parasitic....... As part of the project an all-in-vacuum powder diffractometer was developed, which provides data with a minimum background level and an improved signal-to-noise ratio. Moreover, the diffractometer is designed with the particular purpose of decreasing the number of parameters to be fitted. Installation...... of the diffractometer at the 60 keV beamline at PETRA III, resulted in data from a diamond powder to unpreceded resolution providing accurate structure factors suitable for advanced electron density modelling....

  12. STRUCTURAL STUDY OF PZT/YBCO BY TRIPLE—AXES DIFFRACTION

    Institute of Scientific and Technical Information of China (English)

    Z.H.MAI; A.I.ZHU; 等

    1999-01-01

    The structures of Pb(ZrxTi1-x)O3/YBCO heterostructure with different thickness of PZT sublayer were investigated.The lattice parameter,c of YBCO layer is obtained to be c=11.686±0.001A.being of 0.2% larger than that of the bulk one.The lattice parameter,c of PZT layer is c=4.116±0.001A,indicating that the composition of the sample is Pb(Zr0.48Ti0.52)O3.The misorientations of YBCO/PZT sublayers were observed in the samples B and D.The effect of the crystalline quality of the STO substrate o the quality of the YBCO and PZT epitaxial fllms was discussed.

  13. Geometrically frustrated magnetic structures of the heavy-fermion compound CePdAl studied by powder neutron diffraction

    Science.gov (United States)

    Dönni, A.; Ehlers, G.; Maletta, H.; Fischer, P.; Kitazawa, H.; Zolliker, M.

    1996-12-01

    The heavy-fermion compound CePdAl with ZrNiAl-type crystal structure (hexagonal space group 0953-8984/8/50/043/img8) was investigated by powder neutron diffraction. The triangular coordination symmetry of magnetic Ce atoms on site 3f gives rise to geometrical frustration. CePdAl orders below 0953-8984/8/50/043/img9 with an incommensurate antiferromagnetic propagation vector 0953-8984/8/50/043/img10, and a longitudinal sine-wave (LSW) modulated spin arrangement. Magnetically ordered moments at Ce(1) and Ce(3) coexist with frustrated disordered moments at Ce(2). The experimentally determined magnetic structure is in agreement with group theoretical symmetry analysis considerations, calculated by the program MODY, which confirm that for Ce(2) an ordered magnetic moment parallel to the magnetically easy c-axis is forbidden by symmetry. Further low-temperature experiments give evidence for a second magnetic phase transition in CePdAl between 0.6 and 1.3 K. Magnetic structures of CePdAl are compared with those of the isostructural compound TbNiAl, where a non-zero ordered magnetic moment for the geometrically frustrated Tb(2) atoms is allowed by symmetry.

  14. Simultaneous structural and magnetic transitions in YFe 4Ge 2 studied by neutron diffraction and magnetic measurements

    Science.gov (United States)

    Schobinger-Papamantellos, P.; Rodríguez-Carvajal, J.; André, G.; Duong, N. P.; Buschow, K. H. J.; Tolédano, P.

    2001-10-01

    The magnetic behaviour of the tetragonal YFe 4Ge 2 compound has been studied by neutron diffraction and bulk magnetisation measurements. Magnetic ordering occurs below T N=43.5 K simultaneously with a structural transition from tetragonal P4 2/mnm→Pnnm to orthorhombic symmetry. Both transitions are of first order. The symmetry breaking is connected with primary displacive order parameters involving shifts of the Fe atoms. The Fe site splits into two sites in Pnnm, the shifts of the Fe atoms with respect to the tetragonal phase have opposite signs along the a (dilatation) and b (contraction) axes. This induces the symmetry breaking tensile strains. The planar canted antiferromagnetic arrangement with eight sublattices is the ground state associated with a magnetic energy involving isotropic exchange and anisotropic (relativistic) interactions. The magnetic structure is invariant under the magnetic space group P{2 1}/{n' } {2 1}/{n' } {2 1}/{m' } ( Sh58399) . The moments of the two orbits have the same value. At 1.5 K the Fe moment equals 0.63(4) μB/Fe atom. The YFe 4Ge 2 magnetostructural phenomena are compared to the more complex analogue of the ErFe 4Ge 2 compound. The structural and magnetic transitions are described phenomenologically within a Landau-Dzialoshinski approach which assumes a triggering mechanism, in which the spontaneous strain is triggered by the exchange contribution to the magnetic ordering.

  15. The crystal structure of superconducting FeSe{sub 1-x}Te{sub x} by pulsed neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Lehman, M C; Llobet, A; Horigane, K; Louca, D, E-mail: mcl4v@virginia.edu

    2010-11-01

    A transition to a superconducting state was recently observed in the binary alloy of FeSe{sub 1-x}Te{sub x} system where TC rises with increasing x. The substitution of the larger Te for Se ion results in no additional charges but increases the internal chemical pressure. Earlier studies suggested that the crystal structure maintains the tetragonal P4/nmm symmetry with the substitution of Te where the average bond angle, {alpha}, decreases considerably from {approx} 104{sup 0} in FeSe to 100.5{sup 0} in the mixed phase of FeSe{sub 0.5}Te{sub 0.5}. With the use of pulsed neutron power diffraction and the Rietveld analysis, the crystal structure refinement for FeSe{sub 0.5}Te{sub 0.5} yielded very large thermal factors in the superconducting phase indicative of the presence of structural distortions that may be significant in understanding the electronic and magnetic properties of this system.

  16. Static lattice distortions and the structure of Au/Si(111)-(5x1): An x-ray-diffraction study

    DEFF Research Database (Denmark)

    Schamper, C.; Moritz, W.; Schulz, H.

    1991-01-01

    Grazing-incidence x-ray diffraction has been used to determine the atomic arrangement in the 5 x 1 structure of Au on Si(111). The main features of this structure are partially occupied rows of gold atoms in low-symmetry sites. The density of Au atoms is highly asymmetric in the direction perpend...

  17. Characterizing the secondary protein structure of black widow dragline silk using solid-state NMR and X-ray diffraction.

    Science.gov (United States)

    Jenkins, Janelle E; Sampath, Sujatha; Butler, Emily; Kim, Jihyun; Henning, Robert W; Holland, Gregory P; Yarger, Jeffery L

    2013-10-14

    This study provides a detailed secondary structural characterization of major ampullate dragline silk from Latrodectus hesperus (black widow) spiders. X-ray diffraction results show that the structure of black widow major ampullate silk fibers is comprised of stacked β-sheet nanocrystallites oriented parallel to the fiber axis and an amorphous region with oriented (anisotropic) and isotropic components. The combination of two-dimensional (2D) (13)C-(13)C through-space and through-bond solid-state NMR experiments provide chemical shifts that are used to determine detailed information about the amino acid motif secondary structure in black widow spider dragline silk. Individual amino acids are incorporated into different repetitive motifs that make up the majority of this protein-based biopolymer. From the solid-state NMR measurements, we assign distinct secondary conformations to each repetitive amino acid motif and, hence, to the amino acids that make up the motifs. Specifically, alanine is incorporated in β-sheet (poly(Alan) and poly(Gly-Ala)), 3(1)-helix (poly(Gly-Gly-Xaa), and α-helix (poly(Gln-Gln-Ala-Tyr)) components. Glycine is determined to be in β-sheet (poly(Gly-Ala)) and 3(1)-helical (poly(Gly-Gly-X(aa))) regions, while serine is present in β-sheet (poly(Gly-Ala-Ser)), 3(1)-helix (poly(Gly-Gly-Ser)), and β-turn (poly(Gly-Pro-Ser)) structures. These various motif-specific secondary structural elements are quantitatively correlated to the primary amino acid sequence of major ampullate spidroin 1 and 2 (MaSp1 and MaSp2) and are shown to form a self-consistent model for black widow dragline silk.

  18. Three-dimensionally modulated anisotropic structure for diffractive optical elements created by one-step three-beam polarization holographic photoalignment

    Science.gov (United States)

    Kawai, Kotaro; Sakamoto, Moritsugu; Noda, Kohei; Sasaki, Tomoyuki; Kawatsuki, Nobuhiro; Ono, Hiroshi

    2016-03-01

    A diffractive optical element with a three-dimensional liquid crystal (LC) alignment structure for advanced control of polarized beams was fabricated by a highly efficient one-step photoalignment method. This study is of great significance because different two-dimensional continuous and complex alignment patterns can be produced on two alignment films by simultaneously irradiating an empty glass cell composed of two unaligned photocrosslinkable polymer LC films with three-beam polarized interference beam. The polarization azimuth, ellipticity, and rotation direction of the diffracted beams from the resultant LC grating widely varied depending on the two-dimensional diffracted position and the polarization states of the incident beams. These polarization diffraction properties are well explained by theoretical analysis based on Jones calculus.

  19. Three-dimensionally modulated anisotropic structure for diffractive optical elements created by one-step three-beam polarization holographic photoalignment

    Energy Technology Data Exchange (ETDEWEB)

    Kawai, Kotaro, E-mail: s135016@stn.nagaokaut.ac.jp; Sakamoto, Moritsugu; Noda, Kohei; Sasaki, Tomoyuki; Ono, Hiroshi [Department of Electrical Engineering, Nagaoka University of Technology, 1603-1 Kamitomioka, Nagaoka, Niigata 940-2188 (Japan); Kawatsuki, Nobuhiro [Department of Applied Chemistry, University of Hyogo, 2167 Shosha, Himeji, Hyogo 671-2280 (Japan)

    2016-03-28

    A diffractive optical element with a three-dimensional liquid crystal (LC) alignment structure for advanced control of polarized beams was fabricated by a highly efficient one-step photoalignment method. This study is of great significance because different two-dimensional continuous and complex alignment patterns can be produced on two alignment films by simultaneously irradiating an empty glass cell composed of two unaligned photocrosslinkable polymer LC films with three-beam polarized interference beam. The polarization azimuth, ellipticity, and rotation direction of the diffracted beams from the resultant LC grating widely varied depending on the two-dimensional diffracted position and the polarization states of the incident beams. These polarization diffraction properties are well explained by theoretical analysis based on Jones calculus.

  20. Molecular-beam epitaxy growth and structural characterization of semiconductor-ferromagnet heterostructures by grazing incidence X-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Satapathy, D.K.

    2005-12-19

    The present work is devoted to the growth of the ferromagnetic metal MnAs on the semiconductor GaAs by molecular-beam epitaxy (MBE). The MnAs thin films are deposited on GaAs by molecular-beam epitaxy (MBE). Grazing incidence diffraction (GID) and reflection high-energy electron diffraction (RHEED) are used in situ to investigate the nucleation, evolution of strain, morphology and interfacial structure during the MBE growth. Four stages of the nucleation process during growth of MnAs on GaAs(001) are revealed by RHEED azimuthal scans. GID shows that further growth of MnAs films proceed via the formation of relaxed islands at a nominal thickness of 2.5 ML which increase in size and finally coalesce to form a continuous film. Early on, an ordered array of misfit dislocations forms at the interface releasing the misfit strain even before complete coalescence occurs. The fascinating complex nucleation process of MnAs on GaAs(0 0 1) contains elements of both Volmer-Weber and Stranski-Krastanov growth. A nonuniform strain amounting to 0.66%, along the [1 -1 0] direction and 0.54%, along the [1 1 0] direction is demonstrated from x-ray line profile analysis. A high correlation between the defects is found along the GaAs[1 1 0] direction. An extremely periodic array of misfit dislocations with a period of 4.95{+-}0.05 nm is formed at the interface along the [1 1 0] direction which releases the 7.5% of misfit. The inhomogeneous strain due to the periodic dislocations is confined at the interface within a layer of 1.6 nm thickness. The misfit along the [1 -1 0] direction is released by the formation of a coincidence site lattice. (orig.)

  1. Diffraction to De-Diffraction

    CERN Document Server

    Tamari, V F

    2003-01-01

    De-diffraction (DD), a new procedure to totally cancel diffraction effects from wave-fields is presented, whereby the full field from an aperture is utilized and a truncated geometrical field is obtained, allowing infinitely sharp focusing and non-diverging beams. This is done by reversing a diffracted wave-fields' direction. The method is derived from the wave equation and demonstrated in the case of Kirchhoff's integral. An elementary bow-wavelet is described and the DD process is related to quantum and relativity theories.

  2. Generation, Diffraction and Radiation of Subsonic Flexural Waves on Membranes and Plates: Observations of Structural and Acoustical Wavefields.

    Science.gov (United States)

    Matula, Thomas John

    Electromagnetic acoustic wave transducers (EMATs) are described for generating low-frequency tone bursts on metalized membranes in air and elastic plates in water. Bursts on the membrane have phase velocities much less than the speed of sound in the surrounding air and are accompanied by plane evanescent waves. The frequency and time-domain responses of the EMAT and the dependence on gap spacing between the coupling coil and the membrane were studied. Wave -number selective optical and capacitive probes were used to measure the wave properties. Versions of these transducers are insensitive to long wavelength motion of the membrane. Diffraction of the burst by a sharp edge in air was observed as a function of the gap between the membrane and a razor edge. The scattered pressure decreases exponentially with increasing gap as expected from an approximate analysis of edge diffraction of evanescent waves. In related work an EMAT is used to generate 28 kHz tone bursts of bending waves on an aluminum plate. The bursts propagate down into water where the surrounding wavefield is probed. Observations described indicate that there occurs a branching of energy as the wave crosses the air-water interface. Radiation from subsonic flexural plate waves due to the discontinuity in fluid -loading is observed. It is partially analogous to the transition radiation of fast charged particles crossing a dielectric interface. The angular radiation pattern resembles that of a line quadrupole. Near the interface there exists an interference between the two energy branches in water that produces a series of pressure nulls. The pressure nulls are associated with a pi phase change in the wavefield and are indicators of wavefront dislocations. A computation of the wavefield in an unbounded fluid due to a line-moment excitation of a plate is comparable with the null pattern observed but differs in certain details.

  3. Structural and functional properties of designed globins

    Indian Academy of Sciences (India)

    Yasuhiro Isogai; Anna Ishii; Manabu Ishida; Masahiro Mukai; Motonori Ota; Ken Nishikawa; Tetsutaro Iizuka

    2000-06-01

    De novo design of artificial proteins is an essential approach to elucidate the principles of protein architecture and to understand specific functions of natural proteins and also to yield novel molecules for medical and industrial aims. We have designed artificial sequences of 153 amino acids to fit the main-chain framework of the sperm whale myoglobin structure based on the knowledge-based energy functions to evaluate the compatibility between protein tertiary structures and amino acid sequences. The synthesized artificial globins bind a single heme per protein molecule as designed, which show well-defined electrochemical and spectroscopic features characteristic of proteins with a low-spin heme. Redox and ligand binding reactions of the artificial heme proteins were investigated and these heme-related functions were found to vary with their structural uniqueness. Relationships between the structural and functional properties are discussed.

  4. Progress on nuclear modifications of structure functions

    CERN Document Server

    Kumano, S

    2016-01-01

    We report progress on nuclear structure functions, especially on their nuclear modifications and a new tensor structure function for the deuteron. To understand nuclear structure functions is an important step toward describing nuclei and QCD matters from low to high densities and from low to high energies in terms of fundamental quark and gluon degrees of freedom beyond conventional hadron and nuclear physics. It is also practically important for understanding new phenomena in high-energy heavy-ion collisions at RHIC and LHC. Furthermore, since systematic errors of current neutrino-oscillation experiments are dominated by uncertainties of neutrino-nucleus interactions, such studies are valuable for finding new physics beyond current framework. Next, a new tensor-polarized structure function $b_1$ is discussed for the deuteron. There was a measurement by HERMES; however, its data are inconsistent with the conventional convolution estimate based on the standard deuteron model with D-state admixture. This fact ...

  5. Investigation of various behaviors of near- and far-field diffractions from multiplicatively separable structures in the x and y directions, and a detailed study of the near-field diffraction patterns of 2D multiplicatively separable periodic structures using the contrast variation method

    Science.gov (United States)

    Rasouli, Saifollah; Hebri, Davud; Khazaei, Ali Mohammad

    2017-09-01

    In this paper, first a detailed investigation of the various behaviors of the near- and far-field diffractions from multiplicatively separable (MS) structures in the x and y directions is presented. It is shown that in near-field propagation, the diffraction pattern of a 2D MS structure is same as the product of the corresponding near-field diffractions of the 1D individual components of the structure. For the far-field diffraction, although the resulting diffraction pattern is not equal to the product of the individual 1D structures’ diffraction patterns, we show that it is still a 2D MS pattern. Second, a detailed theoretical investigation of the contrast enhancement effect for the multiplication of two 1D orthogonal intensity patterns (not necessarily periodic) is presented. By merging the above-mentioned facts, we deduced that in near-field diffraction, the contrast of the diffraction pattern of a 2D MS structure is always larger than the contrast of each of the diffraction patterns of the corresponding individual 1D structures. In the second part of this paper, we implement the intensity contrast as a quantity to describe self-images of the 2D MS periodic structures. For the first time, two very important results are obtained based on the contrast enhancement effect. We show that the depth of focus of the self-images increases for the 2D periodic structures in comparing to their corresponding 1D structures. We also predict the existence of additional self-images in addition to the Talbot images located at the least common multiple of each of the individual 1D Talbot distances for the 2D MS periodic structures. In addition, in this work we present a very straightforward manner for the prediction of the 1D or 2D forms of the diffraction pattern and the direction of the 1D pattern strips at given propagation distances from the 2D structure by introducing another intensity-contrast-based parameter. Furthermore, we show that the diffraction pattern of a 2D MS

  6. Understanding Microbial Communities: Function, Structure and Dynamics

    Science.gov (United States)

    2015-02-11

    microbial communities: Function, structure and dynamics’, at the Isaac Newton Institute, University of Cambridge, United Kingdom, from August to...dynamics’, at the Isaac Newton Institute, University of Cambridge, United Kingdom, from August to December 2014. The programme involved over 150...Communities: Function, Structure and Dynamics’, at the Isaac Newton Institute, Cambridge University, UK, from 19th August 2014 – 19th December 2014

  7. Recent Structure Function Results from CCFR

    CERN Document Server

    Fleming, B T; Alton, A; Arroyo, C G; Avvakumov, S; De Barbaro, L; De Barbaro, P; Bazarko, A O; Bernstein, R H; Bodek, Arie; Bolton, T; Brau, J E; Buchholz, D; Budd, H S; Bugel, L; Conrad, J; Drucker, R B; Formaggio, J A; Frey, R; Goldman, J; Goncharov, M; Harris, D A; Johnson, R A; Kim, J H; King, B J; Kinnel, T; Koutsoliotas, S; Lamm, M J; Marsh, W; Mason, D; McFarland, K S; McNulty, C; Mishra, S R; Naples, D; Nienaber, P; Romosan, A; Sakumoto, W K; Schellman, H; Sciulli, F J; Seligman, W G; Shaevitz, M H; Smith, W H; Spentzouris, P; Stern, E G; Vakili, M; Vaitaitis, A G; Yang, U K; Yu, J; Zeller, G P; Zimmerman, E D

    2000-01-01

    A new structure function analysis of CCFR deep inelastic nu-N and nubar-N scattering data is presented for previously unexplored kinematic regions down to Bjorken x=0.0045 and Q^2=0.3 GeV^2. Comparisons to charged lepton scattering data from NMC and E665 experiments are made and the behavior of the structure function F2_nu is studied in the limit Q^2 -> 0

  8. Polarized deuteron structure functions at small x

    CERN Document Server

    Edelmann, J; Weise, W

    1997-01-01

    We investigate shadowing corrections to the polarized deuteron structure functions g_1^d and b_1. In the kinematic domain of current fixed target experiments we observe that shadowing effects in g_1^d are approximately twice as large as for the unpolarized structure function F_2^d. Furthermore, we find that b_1 is surprisingly large at x < 0.1 and receives dominant contributions from coherent double scattering.

  9. Structure and Structure-activity Relationship of Functional Organic Molecules

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    @@ Research theme The group is made up of junior scientists from the State Key Laboratory of Elemento-organic Chemistry, Nankai University.The scientists focus their studis on the structure and structure-activity relationship of functional organic molecules not only because it has been the basis of their research, but also because the functional study of organic compounds is now a major scientific issue for organic chemists around the world.

  10. Next-order structure-function equations

    Science.gov (United States)

    Hill, Reginald J.; Boratav, Olus N.

    2001-01-01

    Kolmogorov's equation [Dokl. Akad. Nauk SSSR 32, 16 (1941)] relates the two-point second- and third-order velocity structure functions and the energy dissipation rate. The analogous next higher-order two-point equation relates the third- and fourth-order velocity structure functions and the structure function of the product of pressure-gradient difference and two factors of velocity difference, denoted Tijk. The equation is simplified on the basis of local isotropy. Laboratory and numerical simulation data are used to evaluate and compare terms in the equation, examine the balance of the equation, and evaluate components of Tijk. Atmospheric surface-layer data are used to evaluate Tijk in the inertial range. Combined with the random sweeping hypothesis, the equation relates components of the fourth-order velocity structure function. Data show the resultant error of this application of random sweeping. The next-order equation constrains the relationships that have been suggested among components of the fourth-order velocity structure function. The pressure structure function, pressure-gradient correlation, and mean-squared pressure gradient are related to Tijk. Inertial range formulas are discussed.

  11. Zinc finger structure-function in Ikaros

    Institute of Scientific and Technical Information of China (English)

    Marvin; A; Payne

    2011-01-01

    The zinc finger motif was used as a vehicle for the initial discovery of Ikaros in the context of T-cell differentiation and has been central to all subsequent analyses of Ikaros function.The Ikaros gene is alternately spliced to produce several isoforms that confer diversity of function and consequently have complicated analysis of the function of Ikaros in vivo.Key features of Ikaros in vivo function are associated with six C2H2 zinc fingers;four of which are alternately incorporated in the production of the various Ikaros isoforms.Although no complete structures are available for the Ikaros protein or any of its family members,considerable evidence has accumulated about the structure of zinc fingers and the role that this structure plays in the functions of the Ikaros family of proteins.This review summarizes the structural aspects of Ikaros zinc fingers,individually,and in tandem to provide a structural context for Ikaros function and to provide a structural basis to inform the design of future experiments with Ikaros and its family members.

  12. Commensurate magnetic structures of RMn2O5 (R=Y,Ho,Bi) determined by single-crystal neutron diffraction

    Science.gov (United States)

    Vecchini, C.; Chapon, L. C.; Brown, P. J.; Chatterji, T.; Park, S.; Cheong, S.-W.; Radaelli, P. G.

    2008-04-01

    Precise magnetic structures of RMn2O5 , with R=Y,Ho,Bi in the commensurate and/or ferroelectric regime, have been determined by single-crystal neutron diffraction. For each system, the integrated intensities of a large number of independent magnetic Bragg reflections have been measured, allowing unconstrained least-squares refinement of the structures. The analysis confirms the previously reported magnetic configuration in the ab plane, in particular, the existence of zigzag antiferromagnetic chains. For the Y and Ho compounds, additional weak magnetic components parallel to the c axis were detected, which are modulated in phase quadrature with the a-b components. This component is extremely small in the BiMn2O5 sample, therefore supporting symmetric exchange as the principal mechanism inducing ferroelectricity. For HoMn2O5 , a magnetic ordering of the Ho moments was observed, which is consistent with a superexchange interaction through the oxygens. For all three compounds, the point symmetry in the magnetically ordered state is m2m , allowing the polar b axis found experimentally.

  13. Crystal structure of CuFe{sub 2}InSe{sub 4} from X-ray powder diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Delgado, G.E. [Laboratorio de Cristalografia, Departamento de Quimica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela)], E-mail: gerzon@ula.ve; Mora, A.J. [Laboratorio de Cristalografia, Departamento de Quimica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela); Grima-Gallardo, P.; Quintero, M. [Centro de Estudio de Semiconductores, Departamento de Fisica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela)

    2008-04-24

    The crystal structure of the semiconductor compound CuFe{sub 2}InSe{sub 4} was analyzed using X-ray powder diffraction data. The powder pattern refined by the Rietveld method was composed of 86.6% of the principal phase CuFe{sub 2}InSe{sub 4} and 13.4% of the binary phase FeSe. CuFe{sub 2}InSe{sub 4} crystallizes in the tetragonal space group I4-bar2m (no. 121), Z = 2, with unit cell parameters a = 5.7694(3) A, c = 11.495(1) A, V = 382.62(4) A{sup 3}. FeSe crystallizes in the tetragonal space group P4/nmm (no. 129), Z = 2, and a = 3.784(1) A, c 5.502(2) A, V = 78.78(4) A{sup 3}. The refinement of 28 instrumental and structural parameters led to R{sub p} = 8.2%, R{sub wp} = 10.7%, R{sub exp} = 6.7% and S = 1.7; R{sub B} = 9.9% (CuFe{sub 2}InSe{sub 4}), R{sub B} = 8.8% (FeSe) for 76 and 36 independent reflections, respectively.

  14. X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects.

    Science.gov (United States)

    Dinnebier, Robert E; Fischer, Andrea; Eggert, Gerhard; Runčevski, Tomče; Wahlberg, Nanna

    2016-06-08

    The crystal structure determination and refinement process of corrosion products on historic art objects using laboratory high-resolution X-ray powder diffraction (XRPD) is presented in detail via two case studies. The first material under investigation was sodium copper formate hydroxide oxide hydrate, Cu4Na4O(HCOO)8(OH)2∙4H2O (sample 1) which forms on soda glass/copper alloy composite historic objects (e.g., enamels) in museum collections, exposed to formaldehyde and formic acid emitted from wooden storage cabinets, adhesives, etc. This degradation phenomenon has recently been characterized as "glass induced metal corrosion". For the second case study, thecotrichite, Ca3(CH3COO)3Cl(NO3)2∙6H2O (sample 2), was chosen, which is an efflorescent salt forming needlelike crystallites on tiles and limestone objects which are stored in wooden cabinets and display cases. In this case, the wood acts as source for acetic acid which reacts with soluble chloride and nitrate salts from the artifact or its environment. The knowledge of the geometrical structure helps conservation science to better understand production and decay reactions and to allow for full quantitative analysis in the frequent case of mixtures.

  15. Holography and coherent diffraction with low-energy electrons: A route towards structural biology at the single molecule level.

    Science.gov (United States)

    Latychevskaia, Tatiana; Longchamp, Jean-Nicolas; Escher, Conrad; Fink, Hans-Werner

    2015-12-01

    The current state of the art in structural biology is led by NMR, X-ray crystallography and TEM investigations. These powerful tools however all rely on averaging over a large ensemble of molecules. Here, we present an alternative concept aiming at structural analysis at the single molecule level. We show that by combining electron holography and coherent diffraction imaging estimations concerning the phase of the scattered wave become needless as the phase information is extracted from the data directly and unambiguously. Performed with low-energy electrons the resolution of this lens-less microscope is just limited by the De Broglie wavelength of the electron wave and the numerical aperture, given by detector geometry. In imaging freestanding graphene, a resolution of 2Å has been achieved revealing the 660.000 unit cells of the graphene sheet from a single data set. Once applied to individual biomolecules the method shall ultimately allow for non-destructive imaging and imports the potential to distinguish between different conformations of proteins with atomic resolution.

  16. The molecular structure of tris(dipivaloylmethanato) thulium: Gas-phase electron diffraction and quantum chemical calculations

    Science.gov (United States)

    Pimenov, Oleg A.; Belova, Natalya V.; Sliznev, Valery V.

    2017-03-01

    The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione thulium, or Tm(thd)3, has been studied by gas-phase electron diffraction monitored by mass spectrometry (GED/MS) and quantum chemical (DFT) calculations. Both the DFT(PBE0) calculations and the GED data collected at 400(8) K indicate that the molecules have D3 symmetry with a distorted antiprismatic TmO6 coordination geometry. According to GED refinements the twist angle θ, i.e. the angle of rotation of the upper O3 triangles relative to their position in regular prism is θ = 16.9(2.0)0. This value is close to both the equilibrium value obtained from the DFT calculations and to the thermal average value at the temperature of the GED experiment obtained by integration over the DFT potential energy surface. The bond distances (rh1) in the chelate ring are Tmsbnd O = 2.214(5) Å, Csbnd O = 1.278(4) Å, and Csbnd C = 1.404(3) Å. The DFT calculations yielded structure parameters in close agreement with those found experimentally. As an alternative to conventional Lewis model which was realized in NBO the topological analysis of ρ(r) in the frame of Bader's quantum theory of atoms in molecule (QTAIM) was performed.

  17. Structure of dimethylphenyl betaine hydrochloride studied by X-ray diffraction, DFT calculation, NMR and FTIR spectra

    Science.gov (United States)

    Szafran, M.; Katrusiak, A.; Dega-Szafran, Z.; Kowalczyk, I.

    2013-01-01

    The structure of dimethylphenyl betaine hydrochloride (1) has been studied by X-ray diffraction, DFT calculations, NMR and FTIR spectra. The crystals are monoclinic, space group P21/c. In the crystal, the Cl- anion is connected with protonated betaine through the O-H⋯Cl- hydrogen bond of 2.943(2) Å. The structures in the gas phase (2) and water solution (3) have been optimized by the B3LYP/6-311++G(d,p) approach and the geometrical results have been compared with the X-ray data of 1. The FTIR spectrum of the solid compound is consistent with the X-ray results. The probable assignments of the anharmonic experimental vibrational frequencies of the investigated chloride (1) based on the calculated harmonic frequencies in water solution (3) are proposed. The correlations between the experimental 1H and 13C NMR chemical shifts (δexp) of 1 in D2O and the magnetic isotropic shielding constants (σcalc) calculated by the GIAO/B3LYP/6-311G++(d,p) approach, using the screening solvation model (COSMO), δexp = a + b σcalc, for optimized molecule 3 in water solution are linear and correctly reproduce the experimental chemical shifts.

  18. Holography and Coherent Diffraction with Low-Energy Electrons: A Route towards Structural Biology at the Single Molecule Level

    CERN Document Server

    Latychevskaia, Tatiana; Escher, Conrad; Fink, Hans-Werner

    2014-01-01

    The current state of the art in structural biology is led by NMR, X-ray crystallography and TEM investigations. These powerful tools however all rely on averaging over a large ensemble of molecules. Here, we present an alternative concept aiming at structural analysis at the single molecule level. We show that by combining electron holography and coherent diffraction imaging estimations concerning the phase of the scattered wave become needless as the phase information is extracted from the data directly and unambiguously. Performed with low-energy electrons the resolution of this lens-less microscope is just limited by the De Broglie wavelength of the electron wave and the numerical aperture, given by detector geometry. In imaging freestanding graphene, a resolution of 2 Angstrom has been achieved revealing the 660.000 unit cells of the graphene sheet from one data set at once. Applied to individual biomolecules the method allows for non-destructive imaging and imports the potential to distinguish between di...

  19. Refinement of atomic and magnetic structures using neutron diffraction for synthesized bulk and nano-nickel zinc gallate ferrite

    Energy Technology Data Exchange (ETDEWEB)

    Ata-Allah, S.S. [Reactor Physics Department, NRC, Atomic Energy Authority, P.O. Box 13759, Cairo (Egypt); Balagurov, A.M. [Frank Laboratory of Neutron Physics, JINR, 141980 Dubna, Moscow region (Russian Federation); Hashhash, A. [Reactor Physics Department, NRC, Atomic Energy Authority, P.O. Box 13759, Cairo (Egypt); Bobrikov, I.A. [Frank Laboratory of Neutron Physics, JINR, 141980 Dubna, Moscow region (Russian Federation); Hamdy, Sh. [Reactor Physics Department, NRC, Atomic Energy Authority, P.O. Box 13759, Cairo (Egypt)

    2016-01-15

    The parent NiFe{sub 2}O{sub 4} and Zn/Ga substituted spinel ferrite powders have been prepared by solid state reaction technique. As a typical example, the Ni{sub 0.7}Zn{sub 0.3}Fe{sub 1.5}Ga{sub 0.5}O{sub 4} sample has been prepared by sol–gel auto combustion method with the nano-scale crystallites size. X-ray and Mössbauer studies were carried out for the prepared samples. Structure and microstructure properties were investigated using the time-of-flight HRFD instrument at the IBR-2 pulsed reactor, at a temperatures range 15–473 K. The Rietveld refinement of the neutron diffraction data revealed that all samples possess cubic symmetry corresponding to the space group Fd3m. Cations distribution show that Ni{sup 2+} is a complete inverse spinel ion, while Ga{sup 3+} equally distributed between the two A and B-sublattices. The level of microstrains in bulk samples was estimated as very small while the size of coherently scattered domains is quite large. For nano-structured sample the domain size is around 120 Å.

  20. Coherent phonon excitation and linear thermal expansion in structural dynamics and ultrafast electron diffraction of laser-heated metals

    Science.gov (United States)

    Tang, Jau

    2008-04-01

    In this study, we examine the ultrafast structural dynamics of metals induced by a femtosecond laser-heating pulse as probed by time-resolved electron diffraction. Using the two-temperature model and the Grüneisen relationship we calculate the electron temperature, phonon temperature, and impulsive force at each atomic site in the slab. Together with the Fermi-Pasta-Ulam anharmonic chain model we calculate changes of bond distance and the peak shift of Bragg spots or Laue rings. A laser-heated thin slab is shown to exhibit "breathing" standing-wave behavior, with a period equal to the round-trip time for sound wave and a wavelength twice the slab thickness. The peak delay time first increases linearly with the thickness (<70nm for aluminum and <200nm for gold), but becomes less dependent if further thickness increases. Coherent phonon excitation and propagation from the stressed bulk atoms due to impulsive forces as well as the linear thermal expansion due to lattice temperature jump are shown to contribute to the overall structural changes. Differences between these two mechanisms and their dependence on film thickness and other factors are discussed.

  1. Preparation and Crystal Structures of Some AIVB2IIO4 Compounds: Powder X-Ray Diffraction and Rietveld Analysis

    Directory of Open Access Journals (Sweden)

    K. Jeyadheepan

    2014-01-01

    Full Text Available The AIVB2IIO4 compounds such as cadmium tin oxide (Cd2SnO4 or CTO and zinc tin oxide (Zn2SnO4 or ZTO are synthesized by solid state reaction of the subsequent binary oxides. The synthesized powders were analyzed through the powder X-ray diffraction (PXRD. Cell search done on the PXRD patterns shows that the Cd2SnO4 crystallizes in orthorhombic structure with space group Pbam and the cell parameters as a=5.568(2 Å, b=9.894(3 Å, and c=3.193(1 Å and the Zn2SnO4 crystallizes as cubic with the space group Fd3 -m and with the cell parameter a=8.660(2 Å. Rietveld refinement was done on the PXRD patterns to get the crystal structure of the Cd2SnO4 and Zn2SnO4 and to define the site deficiency of atoms which causes the electrical properties of the materials.

  2. [Snake venom metalloproteinases: structure, biosynthesis and function(s)].

    Science.gov (United States)

    Limam, I; El Ayeb, M; Marrakchi, N

    2010-01-01

    The biochemical and the pharmacological characterization of snake venoms revealed an important structural and functional polymorphism of proteins which they contain. Among them, snake venom metalloproteases (SVMPs) constitute approximatively 20 to 60% of the whole venom proteins. During the last decades, a significant progress was performed against structure studies and the biosynthesis of the SVMPs. Indeed, several metalloproteases were isolated and characterized against their structural and pharmacological properties. In this review, we report the most important properties concerning the classification, the structure of the various domains of the SVMPs as well as their biosynthesis and their activities as potential therapeutic agents.

  3. Crystal structures of deuterated sodium molybdate dihydrate and sodium tungstate dihydrate from time-of-flight neutron powder diffraction.

    Science.gov (United States)

    Fortes, A Dominic

    2015-07-01

    Time-of-flight neutron powder diffraction data have been measured from ∼90 mol% deuterated isotopologues of Na2MoO4·2H2O and Na2WO4·2H2O at 295 K to a resolution of sin (θ)/λ = 0.77 Å(-1). The use of neutrons has allowed refinement of structural parameters with a precision that varies by a factor of two from the heaviest to the lightest atoms; this contrasts with the X-ray based refinements where precision may be > 20× poorer for O atoms in the presence of atoms such as Mo and W. The accuracy and precision of inter-atomic distances and angles are in excellent agreement with recent X-ray single-crystal structure refinements whilst also completing our view of the hydrogen-bond geometry to the same degree of statistical certainty. The two structures are isotypic, space-group Pbca, with all atoms occupying general positions, being comprised of edge- and corner-sharing NaO5 and NaO6 polyhedra that form layers parallel with (010) inter-leaved with planes of XO4 (X = Mo, W) tetra-hedra that are linked by chains of water mol-ecules along [100] and [001]. The complete structure is identical with the previously described molybdate [Capitelli et al. (2006 ▸). Asian J. Chem. 18, 2856-2860] but shows that the purported three-centred inter-action involving one of the water mol-ecules in the tungstate [Farrugia (2007 ▸). Acta Cryst. E63, i142] is in fact an ordinary two-centred 'linear' hydrogen bond.

  4. The Structure of Poly-2,5-Benzoxazole (ABPBO) and Poly-2,6-Benzothiazole (ABPBT) Fibers By X-Ray Diffraction

    Science.gov (United States)

    1985-07-01

    AFWAL-TR-85-4097 ADA \\bC \\ Uq THE STRUCTURE OF POLY-2,5-BENZOXAZOLE (ABPBO) AND POLY-2,6-BENZOTHIAZOLE (ABPBT) FIBERS BY X-RAY DIFFRACTION Albert V...Classification) THE STRUCTURE OF POLY-2,5-BENZOXAZOLE (ABPBO) AND POLY-2,6-BENZOTHIAZOLE (ABPBT) FIBERS BY X-RAY DIFFRACTION 12. PERSONAL AUTHOR(S) W. Wade Adams...and identify by block number) FIELD GROUP SUB-GROUP Polybenzoxazole Unit Cell ABPBO Aromatic Heterocyclic 07 04 Polymer 11 04 19. ABSTRACT (Continue

  5. Numerical modelling of a fibre reflection filter based on a metal-dielectric diffraction structure with an increased optical damage threshold

    Science.gov (United States)

    Terentyev, V. S.; Simonov, V. A.

    2016-02-01

    Numerical modelling demonstrates the possibility of fabricating an all-fibre multibeam two-mirror reflection interferometer based on a metal-dielectric diffraction structure in its front mirror. The calculations were performed using eigenmodes of a double-clad single-mode fibre. The calculation results indicate that, using a metallic layer in the structure of the front mirror of such an interferometer and a diffraction effect, one can reduce the Ohmic loss by a factor of several tens in comparison with a continuous thin metallic film.

  6. Numerical modelling of a fibre reflection filter based on a metal–dielectric diffraction structure with an increased optical damage threshold

    Energy Technology Data Exchange (ETDEWEB)

    Terentyev, V S; Simonov, V A [Institute of Automation and Electrometry, Siberian Branch of the Russian Academy of Sciences, Novosibirsk (Russian Federation)

    2016-02-28

    Numerical modelling demonstrates the possibility of fabricating an all-fibre multibeam two-mirror reflection interferometer based on a metal–dielectric diffraction structure in its front mirror. The calculations were performed using eigenmodes of a double-clad single-mode fibre. The calculation results indicate that, using a metallic layer in the structure of the front mirror of such an interferometer and a diffraction effect, one can reduce the Ohmic loss by a factor of several tens in comparison with a continuous thin metallic film. (laser crystals and braggg ratings)

  7. The stoichiometry of synthetic alunite as a function of hydrothermal aging investigated by solid-state NMR spectroscopy, powder X-ray diffraction and infrared spectroscopy

    DEFF Research Database (Denmark)

    Grube, Elisabeth; Nielsen, Ulla Gro

    2015-01-01

    The stoichiometry of a series of synthetic alunite (nominally KAl3(SO4)2(OH)6) samples prepared by hydrothermal methods as a function of reaction time (1 – 31 days) has been investigated by powder X-ray diffraction, Fourier transform infrared spectroscopy as well as solid-state 1H and 27Al magic...

  8. The stoichiometry of synthetic alunite as a function of hydrothermal aging investigated by solid-state NMR spectroscopy, powder X-ray diffraction and infrared spectroscopy

    DEFF Research Database (Denmark)

    Grube, Elisabeth; Nielsen, Ulla Gro

    2015-01-01

    The stoichiometry of a series of synthetic alunite (nominally KAl3(SO4)2(OH)6) samples prepared by hydrothermal methods as a function of reaction time (1 – 31 days) has been investigated by powder X-ray diffraction, Fourier transform infrared spectroscopy as well as solid-state 1H and 27Al magic...

  9. Huntington's disease : functional and structural biomarkers

    NARCIS (Netherlands)

    Dumas, Eve Marie

    2012-01-01

    The aims of this thesis were to gain insight into specific disease processes in Huntington’s Disease (HD) and to identify biomarkers. To achieve these aims, cognitive functioning, structural brain characteristics and intrinstic functional brain connectivity of premanifest and early HD subjects were

  10. 2004 Structural, Function and Evolutionary Genomics

    Energy Technology Data Exchange (ETDEWEB)

    Douglas L. Brutlag Nancy Ryan Gray

    2005-03-23

    This Gordon conference will cover the areas of structural, functional and evolutionary genomics. It will take a systematic approach to genomics, examining the evolution of proteins, protein functional sites, protein-protein interactions, regulatory networks, and metabolic networks. Emphasis will be placed on what we can learn from comparative genomics and entire genomes and proteomes.

  11. Structure functions in the chiral bag model

    Energy Technology Data Exchange (ETDEWEB)

    Sanjose, V.; Vento, V.

    1989-07-13

    We calculate the structure functions of an isoscalar nuclear target for the deep inelastic scattering by leptons in an extended version of the chiral bag model which incorporates the qanti q structure of the pions in the cloud. Bjorken scaling and Regge behavior are satisfied. The model calculation reproduces the low-x behavior of the data but fails to explain the medium- to large-x behavior. Evolution of the quark structure functions seem inevitable to attempt a connection between the low-energy models and the high-energy behavior of quantum chromodynamics. (orig.).

  12. The Use of Small-Angle X-Ray Diffraction Studies for the Analysis of Structural Features in Archaeological Samples

    DEFF Research Database (Denmark)

    Wess, T. J.; Drakopoulos, M.; Snigirev, A.;

    2001-01-01

    the potential of a laboratory source is also described. Specific examples of analysis using X-ray diffraction of historic parchment, archaeological bone, a Central Mexico style pictograph and microdiffraction of calcified tissues are used to show the scope and versatility of the technique. Diffraction data...

  13. Low-Energy Electron Diffraction Determination of the Structure of the Zeta Phase of Oxygen Physisorbed on Graphite

    DEFF Research Database (Denmark)

    Toney, Michael; Fain, S.C.

    1984-01-01

    Low-energy electron diffraction measurements on the ζ phase of diatomic oxygen physisorbed on the basal plane of graphite single crystals are reported for 12......Low-energy electron diffraction measurements on the ζ phase of diatomic oxygen physisorbed on the basal plane of graphite single crystals are reported for 12...

  14. Clustering aspects in nuclear structure functions

    CERN Document Server

    Hirai, M; Saito, K; Watanabe, T

    2010-01-01

    For understanding an anomalous nuclear effect experimentally observed for the beryllium-9 nucleus at the Thomas Jefferson National Accelerator Facility (JLab), clustering aspects are studied in structure functions of deep inelastic lepton-nucleus scattering by using momentum distributions calculated in antisymmetrized (or fermionic) molecular dynamics (AMD) and also in a simple shell model for comparison. According to the AMD, the Be-9 nucleus consists of two alpha-like clusters with a surrounding neutron. The clustering produces high-momentum components in nuclear wave functions, which affects nuclear modifications of the structure functions. We investigated whether clustering features could appear in the structure function F_2 of Be-9 along with studies for other light nuclei. We found that nuclear modifications of F_2 are similar in both AMD and shell models within our simple convolution description although there are slight differences in Be-9. It indicates that the anomalous Be-9 result should be explain...

  15. Predicting protein structure classes from function predictions

    DEFF Research Database (Denmark)

    Sommer, I.; Rahnenfuhrer, J.; de Lichtenberg, Ulrik;

    2004-01-01

    We introduce a new approach to using the information contained in sequence-to-function prediction data in order to recognize protein template classes, a critical step in predicting protein structure. The data on which our method is based comprise probabilities of functional categories; for given...... query sequences these probabilities are obtained by a neural net that has previously been trained on a variety of functionally important features. On a training set of sequences we assess the relevance of individual functional categories for identifying a given structural family. Using a combination...... of the most relevant categories, the likelihood of a query sequence to belong to a specific family can be estimated. Results: The performance of the method is evaluated using cross-validation. For a fixed structural family and for every sequence, a score is calculated that measures the evidence for family...

  16. Magnetism and Structure in Functional Materials

    CERN Document Server

    Planes, Antoni; Saxena, Avadh

    2005-01-01

    Magnetism and Structure in Functional Materials addresses three distinct but related topics: (i) magnetoelastic materials such as magnetic martensites and magnetic shape memory alloys, (ii) the magnetocaloric effect related to magnetostructural transitions, and (iii) colossal magnetoresistance (CMR) and related magnanites. The goal is to identify common underlying principles in these classes of materials that are relevant for optimizing various functionalities. The emergence of apparently different magnetic/structural phenomena in disparate classes of materials clearly points to a need for common concepts in order to achieve a broader understanding of the interplay between magnetism and structure in this general class of new functional materials exhibiting ever more complex microstructure and function. The topic is interdisciplinary in nature and the contributors correspondingly include physicists, materials scientists and engineers. Likewise the book will appeal to scientists from all these areas.

  17. The proteome: structure, function and evolution.

    Science.gov (United States)

    Fleming, Keiran; Kelley, Lawrence A; Islam, Suhail A; MacCallum, Robert M; Muller, Arne; Pazos, Florencio; Sternberg, Michael J E

    2006-03-29

    This paper reports two studies to model the inter-relationships between protein sequence, structure and function. First, an automated pipeline to provide a structural annotation of proteomes in the major genomes is described. The results are stored in a database at Imperial College, London (3D-GENOMICS) that can be accessed at www.sbg.bio.ic.ac.uk. Analysis of the assignments to structural superfamilies provides evolutionary insights. 3D-GENOMICS is being integrated with related proteome annotation data at University College London and the European Bioinformatics Institute in a project known as e-protein (http://www.e-protein.org/). The second topic is motivated by the developments in structural genomics projects in which the structure of a protein is determined prior to knowledge of its function. We have developed a new approach PHUNCTIONER that uses the gene ontology (GO) classification to supervise the extraction of the sequence signal responsible for protein function from a structure-based sequence alignment. Using GO we can obtain profiles for a range of specificities described in the ontology. In the region of low sequence similarity (around 15%), our method is more accurate than assignment from the closest structural homologue. The method is also able to identify the specific residues associated with the function of the protein family.

  18. Neutron Diffraction Study of the Structures of Ba5CuIr3O12 and Ba16Cu3Ir10O39

    NARCIS (Netherlands)

    Blake, Graeme R.; Battle, Peter D.; Sloan, Jeremy; Vente, Jaap F.; Darriet, Jacques; Weill, François

    1999-01-01

    The crystal structures of Ba5CuIr3O12 and Ba16Cu3Ir10O39 have been determined using a combination of X-ray and neutron powder diffraction data. Considering their structures to be based on hcp stacks of Ba3O9 and Ba3CuO6 layers, Ba5CuIr3O12 has a 10-layer structure, space group P3c1 with a = 10.14055

  19. Structure of Nb2O5-NaPO3 glasses by X-ray and neutron diffraction.

    Science.gov (United States)

    Hoppe, U; Delevoye, L; Montagne, L; Zimmermann, M v; Hannon, A C

    2013-06-14

    X-ray and neutron diffraction of excellent resolving power are used to determine the atomic structure of niobium phosphate glasses. These studies complement the results of earlier (31)P and (93)Nb nuclear magnetic resonance, Raman scattering and O1s X-ray photoelectron spectroscopy of the (Nb2O5)x-(NaPO3)(1-x) glasses (0 ≤ x ≤ 0.40). The Nb-O distances behave uniformly for glasses of 0.08 ≤ x ≤ 0.20 with distorted NbO6 octahedra that are characterized by a corner with a short Nb-O bond of 0.174 nm, four bonds of ~0.20 nm and a longer bond. The concomitant change of PO4 units from chain to end groups extends likewise to glasses of x = ~0.20, i.e. only one O atom per Nb contributes to the rupture of phosphate chains. This behaviour differs from that of related crystal structures and phosphate glasses of other oxide additions. Asymmetric Nb-O-Nb bridges that include the short Nb-O bond are formed for glasses of x ≤ 0.20 while symmetric bridges with two Nb-O bonds of ~0.190 nm appear for x > 0.2. A pre-peak at 8 nm(-1) is found in the S(Q) for glasses of 0.08 ≤ x ≤ 0.20 which is interpreted as the presence of niobate and sodium phosphate micro-domains. The weakness of this pre-peak if it is compared with that of similar GeO2-KPO3 glasses is explained with modifications of the micro-domain structure by a fraction of non-bridging O in Nb-O···Na(+) sites. The pre-peak vanishes for the glass of x = 0.40.

  20. X-ray diffraction: a powerful tool to probe and understand the structure of nanocrystalline calcium silicate hydrates.

    Science.gov (United States)

    Grangeon, Sylvain; Claret, Francis; Linard, Yannick; Chiaberge, Christophe

    2013-10-01

    X-ray diffraction (XRD) patterns were calculated and compared to literature data with the aim of investigating the crystal structure of nanocrystalline calcium silicate hydrates (C-S-H), the main binding phase in hydrated Portland cement pastes. Published XRD patterns from C-S-H of Ca/Si ratios ranging from ~ 0.6 to ~ 1.7 are fully compatible with nanocrystalline and turbostratic tobermorite. Even at a ratio close or slightly higher than that of jennite (Ca/Si = 1.5) this latter mineral, which is required in some models to describe the structure of C-S-H, is not detected in the experimental XRD patterns. The 001 basal reflection from C-S-H, positioned at ~ 13.5 Å when the C-S-H structural Ca/Si ratio is low (< 0.9), shifts towards smaller d values and sharpens with increasing Ca/Si ratio, to reach ~ 11.2 Å when the Ca/Si ratio is higher than 1.5. Calculations indicate that the sharpening of the 001 reflection may be related to a crystallite size along c* (i.e. a mean number of stacked layers) increasing with the C-S-H Ca/Si ratio. Such an increase would contribute to the observed shift of the 001 reflection, but fails to quantitatively explain it. It is proposed that the observed shift could result from interstratification of at least two tobermorite-like layers, one having a high and the other a low Ca/Si ratio with a basal spacing of 11.3 and 14 Å, respectively.

  1. The determination of crystal structures of active pharmaceutical ingredients from X-ray powder diffraction data: a brief, practical introduction, with fexofenadine hydrochloride as example.

    Science.gov (United States)

    Brüning, Jürgen; Schmidt, Martin U

    2015-06-01

    This study describes the general method for the determination of the crystal structures of active pharmaceutical ingredients (API) from powder diffraction data and demonstrates its use to determine the hitherto unknown crystal structure of fexofenadine hydrochloride, a third-generation antihistamine drug. Fexofenadine hydrochloride was subjected to a series of crystallisation experiments using re-crystallisation from solvents, gas diffusion, layering with an antisolvent and gel crystallisation. Powder diffraction patterns of all samples were recorded and inspected for polymorphism and for crystallinity. All samples corresponded to the same polymorph. The crystal structure was determined from an X-ray powder diffraction pattern using a real-space method with subsequent Rietveld refinement. The structure exhibits a two-dimensional hydrogen bond network. Crystal structures of API can be determined from X-ray powder diffraction data with good reliability. Fexofenadine exhibits only one polymorphic form, which is stabilised in the crystal by strong hydrogen bonds of the type (+)N-H···Cl(-), O-H···Cl(-), and between COOH groups. © 2015 Royal Pharmaceutical Society.

  2. Structure and Functions of Linker Histones.

    Science.gov (United States)

    Lyubitelev, A V; Nikitin, D V; Shaytan, A K; Studitsky, V M; Kirpichnikov, M P

    2016-03-01

    Linker histones such as variants H1, H5, and other similar proteins play an important role in regulation of chromatin structure and dynamics. However, interactions of linker histones with DNA and proteins, as well as specific functions of their different variants, are poorly studied. This is because they acquire tertiary structure only when interacting with a nucleosome, and because of limitations of currently available methods. However, deeper investigation of linker histones and their interactions with other proteins will address a number of important questions - from structure of compacted chromatin to regulation of early embryogenesis. In this review, structures of histone H1 variants and its interaction with chromatin DNA are considered. A possible functional significance of different H1 variants, a role of these proteins in maintaining interphase chromatin structure, and interactions of linker histones with other cellular proteins are also discussed.

  3. Structural studies of technetium-zirconium alloys by X-ray diffraction, high-resolution electron microscopy, and first-principles calculations.

    Science.gov (United States)

    Poineau, Frederic; Hartmann, Thomas; Weck, Philippe F; Kim, Eunja; Silva, G W Chinthaka; Jarvinen, Gordon D; Czerwinski, Kenneth R

    2010-02-15

    The structural properties of Tc-Zr binary alloys were investigated using combined experimental and computational approaches. The Tc(2)Zr and Tc(6)Zr samples were characterized by X-ray diffraction analysis, scanning electron microscopy, electron probe microanalysis, and transmission electron microscopy. Our XRD results show that Tc(6)Zr crystallizes in the cubic alpha-Mn-type structure (I43m space group) with a variable stoichiometry of Tc(6.25-x)Zr (0 Tc(2)Zr has a hexagonal crystal lattice with a MgZn(2)-type structure (P6(3)/mmc space group). Rietveld analysis of the powder XRD patterns and density functional calculations of the "Tc(6)Zr" phase show a linear increase of the lattice parameter when moving from Tc(6.25)Zr to Tc(4..80)Zr compositions, similar to previous observations in the Re-Zr system. This variation of the composition of "Tc(6)Zr" is explained by the substitution of Zr for Tc atoms in the 2a site of the alpha-Mn-type structure. These results suggest that the width of the "Tc(6)Zr" phase needs to be included when constructing the Tc-Zr phase diagram. The bonding character and stability of the various Tc-Zr phases were also investigated from first principles. Calculations indicate that valence and conduction bands near the Fermi level are dominated by electrons occupying the 4d orbital. In particular, the highest-lying molecular orbitals of the valence band of Tc(2)Zr are composed of d-d sigma bonds, oriented along the normal axis of the (110) plane and linking the Zr network to the Tc framework. Strong d-d bonds stabilizing the Tc framework in the hexagonal unit cell are also in the valence band. In the cubic structures of Tc-Zr phases, only Tc 4d orbitals are found to significantly contribute near the Fermi level.

  4. Penetration route of functional molecules in stratum corneum studied by time-resolved small- and wide-angle x-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Hatta, Ichiro; Ohta, Noboru; Yagi, Naoto [Japan Synchrotron Radiation Research Institute/SPring-8 (Japan); Nakazawa, Hiromitsu [Department of Physics, Kwansei Gakuin University (Japan); Obata, Yasuko [Department of Pharmaceutics, Hoshi University (Japan); Inoue, Katsuaki, E-mail: hatta@spring8.or.jp [Diamond Light Source (United Kingdom)

    2011-01-01

    We studied effects of functional molecules on corneocytes in stratum corneum using time-resolved small- and wide-angle x-ray diffraction after applying a functional molecule. From these results it was revealed that in the stratum corneum a typical hydrophilic molecule, ethanol, penetrates via the transcellular route and on the other hand a typical hydrophobic molecule, d-limonene, penetrates via the intercellular route.

  5. Structure of the hydrogen stabilized MgO(1 1 1)-(1 × 1) surface from low energy electron diffraction (LEED)

    Science.gov (United States)

    Poon, H. C.; Hu, X. F.; Chamberlin, S. E.; Saldin, D. K.; Hirschmugl, C. J.

    2006-06-01

    A structural study has been performed on the MgO(1 1 1)-(1 × 1) surface by low energy electron diffraction (LEED) using experimental data obtained with a delay-line-detector LEED (DLD-LEED) system to minimize electron damage. It was found that the surface is terminated by a hydroxide layer with the top O-Mg interlayer spacing equal to 1.02 Å, which is close to the spacings between Mg and O planes in bulk brucite crystals (Mg(OH) 2). This is in good agreement with a recent study using photoelectron diffraction (PhD) spectroscopy and density functional theory calculation (DFT) [V.K. Lazarov, R. Plass, H.-C. Poon, D.K. Saldin, M. Weinert, S.A. Chambers, M. Gajdardziska-Josifovska, Phys. Rev. B 71 (2005) 115434]. The second interlayer spacing shows a small expansion of 3% and the third is bulk-like, while the DFT calculation predicted that the spacings below the top one are all bulk-like. This result clearly favors hydroxylation [K. Refson, R.A. Wogelius, D.G. Fraser, M.C. Payne, M.H. Lee, V. Milman, Phys. Rev. B 52 (1995) 10823] as a way of stabilizing the MgO(1 1 1) surface at low temperature over metallization, which has a top layer spacing of 0.86 Å for O termination and 1.25 Å for Mg termination [Lazarov et al. 2005; T. Tsukada, T. Hoshino, Phys. Soc. Jpn. 51 (1982) 2562, J. Goniakowski, C. Noguera, Phys. Rev. B 60 (1999) 16120].

  6. Influence of supersaturation on structure of sodium aluminate solutions with medium concentration: a solution X-ray diffraction study

    Institute of Scientific and Technical Information of China (English)

    李洁; 陈启元; 尹周澜; 张平民; 李元高

    2002-01-01

    Influence of supersaturation on the structure of a series of freshly prepared supersaturated sodium aluminate solutions with medium concentration was investigated by solution X-ray diffraction. Experimental results show that the basic Al-containing species in all kinds of supersaturated solution is four-coordinated ions. Opposite to Al-O distance contracted in highly concentrated solution, a little expand of the Al-O distance from 1.75 to 1.85 occurs with increasing supersaturation, which is consistent with the occurrence of oligomeric aluminate species. Meanwhile, O-O distance in the first shell of H2O-H2O(OH) in supersaturated sodium aluminate solution is obviously longer than in hydroxide sodium solution and becomes longer and longer with increasing supersaturation. Na-O bond length is about 2.4 and changes little with supersaturation. The reason for Al-O bond expanding with supersaturation and its influence on the stability of solution was discussed.

  7. The local adsorption structure of benzene on Si(001)-(2 x 1): a photoelectron diffraction investigation

    Energy Technology Data Exchange (ETDEWEB)

    Nisbet, G; Lamont, C L A [Department of Chemical and Biological Sciences, University of Huddersfield, Queensgate, Huddersfield HD1 3DH (United Kingdom); Polcik, M; Terborg, R; Sayago, D I; Kittel, M; Hoeft, J T [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin (Germany); Toomes, R L; Woodruff, D P [Physics Department, University of Warwick, Coventry CV4 7AL (United Kingdom)], E-mail: c.lamont@hud.ac.uk

    2008-07-30

    Scanned-energy mode C 1s photoelectron diffraction has been used to investigate the local adsorption geometry of benzene on Si(001) at saturation coverage and room temperature. The results show that two different local bonding geometries coexist, namely the 'standard butterfly' (SB) and 'tilted bridge' (TB) forms, with a composition of 58 {+-} 29% of the SB species. Detailed structural parameter values are presented for both species including Si-C bond lengths. On the basis of published measurements of the rate of conversion of the SB to the TB form on this surface, we estimate that the timescale of our experiment is sufficient for achieving equilibrium, and in this case our results indicate that the difference in the Gibbs free energy of adsorption, {delta}G(TB)-{delta}G(SB), is in the range -0.023 to +0.049 eV. We suggest, however, that the relative concentration of the two species may also be influenced by a combination of steric effects influencing the kinetics, and a sensitivity of the adsorption energies of the adsorbed SB and TB forms to the nature of the surrounding benzene molecules.

  8. Structure and conformational behavior of N-phenylpiperidine studied by gas-phase electron diffraction and quantum chemical calculations

    Science.gov (United States)

    Shlykov, Sergey A.; Phien, Tran D.; Gao, Yan; Weber, Peter M.

    2017-03-01

    Molecular structure and conformational behavior of N-phenylpiperidine (NPhP) were investigated by synchronous gas-phase electron diffraction/mass spectrometry (GED/MS) and quantum chemistry. Due to influence of steric repulsion and hyperconjugation, NPhP may exist in two conformers, equatorial and axial chair forms. Both experiment and theoretical calculations suggest a C1 symmetry of the conformers, with the plane perpendicular to the phenyl group turned by ca. 30-40° (equatorial) and 0-20° (axial) about the plane perpendicular to the piperidine ring symmetry plane. According to the QC calculations, NPhP may exist as two conformers, equatorial and axial, with a ratio of Eq:Ax = 92:8 (B3LYP), 87:13 (B3LYP-GD3), 84:16 (M06-2X), 83:17 (MP2/6-311G**) and 76:24% (MP2/cc-pVTZ). Except for the latter, these values are in good agreement with the experimental GED data of 90(10):10(10)%. A comparative analysis of similar compounds, phenylcyclohexane and 1-phenylheterocyclohexanes, was performed. Conformational properties depend on the CPhsbnd X bond distance and hyperconjugation between the phenyl ring and the lone pair on the heteroatom. The contribution of the axial form of 1-phenylcyclohexane derivatives increases in the series of the heteroatom X in the cyclohexane ring: C → N → Si → P.

  9. GRASPs in Golgi Structure and Function

    Directory of Open Access Journals (Sweden)

    Xiaoyan eZhang

    2016-01-01

    Full Text Available The Golgi apparatus is a central intracellular membrane organelle for trafficking and modification of proteins and lipids. Its basic structure is a stack of tightly aligned flat cisternae. In mammalian cells, dozens of stacks are concentrated in the pericentriolar region and laterally connected to form a ribbon. Despite extensive research in the last decades, how this unique structure is formed and why its formation is important for proper Golgi functioning remain largely unknown. The Golgi ReAssembly Stacking Proteins, GRASP65 and GRASP55, are so far the only proteins shown to function in Golgi stacking. They are peripheral membrane proteins on the cytoplasmic face of the Golgi cisternae that form trans-oligomers through their N-terminal GRASP domain, and thereby function as the glue to stick adjacent cisternae together into a stack and to link Golgi stacks into a ribbon. Depletion of GRASPs in cells disrupts the Golgi structure and results in accelerated protein trafficking and defective glycosylation. In this minireview we summarize our current knowledge on how GRASPs function in Golgi structure formation and discuss why Golgi structure formation is important for its function.

  10. Surficial phase-identification and structural profiles from weathered natural pyrites: A grazing-incidence X-ray diffraction study

    Energy Technology Data Exchange (ETDEWEB)

    Cai Yuanfeng [State Key Laboratory of Mineral Deposits Research, Nanjing 210093 (China); Department of Earth Sciences, Nanjing University, Nanjing 210093 (China)], E-mail: caiyf@nju.edu.cn; Pan, Yuguan [State Key Laboratory of Mineral Deposits Research, Nanjing 210093 (China); Xue Jiyue; Su Guizhen [Department of Earth Sciences, Nanjing University, Nanjing 210093 (China)

    2009-01-15

    Five pyrites with original crystal face (1 0 0) with different tarnish colours were selected from one pyrite-bearing ore sample from Tongling multi-metal deposit, Anhui, China. They are henna mottled with dark violet, yellow mottled with red, yellow, blue mottled with violet and reddish brown in surface colour. Grazing-incidence X-ray diffractometry (GIXRD) was used to study the phases formed or precipitated on the surface of pyrite (1 0 0) face during chemical weathering. By changing the incident angle, GIXRD can provide information on the changes in the mineral phases from the surface as a function of depth. Products formed or precipitated on the surface of pyrite (1 0 0) face are one or several sulfur or iron-bearing hydrated oxides and include gypsum, jalpaite, goethite, goldichite. The sulfur-bearing minerals present on the surface imply the oxidation of sulfur to sulfate, or the reduction of sulfur to sulfide. By analyzing a series of GIXRD patterns obtained at different angles of incidence for a single pyrite, the mineral assemblage differs from the surface into the body of the crystal. Taking the reddish brown sample as an example, four diffraction profiles at 2.575, 2.2105, 1.9118 and 1.613 A are present in the pattern of a 2{sup o} incident angle experiment whereas they cannot be found at a GIXRD angle smaller than 0.6{sup o}.

  11. The logarithmic slope in diffractive DIS

    CERN Document Server

    Gay-Ducati, M B; Machado, M V T

    2002-01-01

    The logarithmic slope of diffractive structure function is a potential observable to separate the hard and soft contributions in diffraction, allowing to disentangle the QCD dynamics at small-x region. In this paper we extend our previous analyzes and calculate the diffractive logarithmic slope for three current approaches in the literature: (i) the Bartels-Wusthoff model, based on perturbative QCD, (ii) the CKMT model, based on Regge theory and (iii) the Golec-Biernat-Wusthoff model which assumes that the saturation phenomena is present in the HERA kinematic region. We analyze the transition region of small to large momentum transfer and verify that future experimental results on the diffractive logarithmic slope could discriminate between these approaches.

  12. Crystal structure and magnetism of YbFeMnO 5: A neutron diffraction and Mössbauer spectroscopy study

    Science.gov (United States)

    Martínez-Lope, M. J.; Retuerto, M.; Alonso, J. A.; García-Hernández, M.; Krezhov, K.; Spirov, I.; Ruskov, T.; Fernández-Díaz, M. T.

    2009-04-01

    We have studied the crystal structure and magnetic properties of Y bFeMnO 5 obtained by substituting Fe 3+ for Mn 3+ in the parent Y bMn 2O 5 compound, through x-ray (XRD) and neutron (NPD) powder diffraction, magnetometry and Mössbauer spectroscopy. The samples were prepared in polycrystalline form by a soft chemistry route, followed by thermal treatments under high-oxygen pressure. The Rietveld analysis of diffraction data shows that Y bFeMnO 5 is isostructural with the oxides of stoichiometry RMn 2O 5 (R=rare earth, Y or Bi); the crystal structure is orthorhombic, Pbam space group, formed by chains of edge-sharing Mn 4+O 6 octahedra linked together by dimer groups of square pyramids Fe 3+O 5 and Y b 3+O 8 scalenohedra. A low level of disorder was established between the two transition metal positions 4 f and 4 h, occupied ideally by Mn 4+ and by Fe 3+: about 6% of Mn cations is replaced by Fe and 16% of Fe by Mn. Mössbauer spectroscopy data confirm the existence of two distinct crystallographic sites for Fe 3+. One of them corresponds to almost regular octahedra (at 4 f positions), characterized by nearly equal Mn/Fe-O distances of 1.890 Å at RT (from NPD data), giving a quadrupole doublet in the Mössbauer spectra at RT, broadened by the Fe/Mn disorder over this site. The second environment for Fe 3+ contributes to a less broadened, but more intensive doublet in the Mössbauer spectra, which corresponds to a distorted square pyramid Fe 3+O 5 (at 4h sites), for which NPD data demonstrates an axial distortion with three sets of Fe-O distances at 2.010(2) Å, 1.859(5) Å and 1.925(3) Å. Magnetic studies and the thermal evolution of the NPD patterns show that below a transition temperature Tc˜178 K a long-range magnetic order is developed, resolved from NPD data as a ferrimagnetic structure with propagation vector k=0. The spin arrangements for the Mn 4+ ions ( 4f site) and Fe 3+ ions ( 4h site) are given by the basis vectors ( 0,0,Fz) and ( 0,0,Fz

  13. In situ neutron powder diffraction study of phase-structural transformations in the La–Mg–Ni battery anode alloy

    Energy Technology Data Exchange (ETDEWEB)

    Wan, ChuBin [University of Science and Technology Beijing, 100083 (China); Institute for Energy Technology, P.O. Box 40, Kjeller NO-2027 (Norway); Denys, R.V. [Institute for Energy Technology, P.O. Box 40, Kjeller NO-2027 (Norway); HYSTORSYS AS, P.O. Box 45, Kjeller NO-2027 (Norway); Yartys, V.A., E-mail: volodymyr.yartys@ife.no [Institute for Energy Technology, P.O. Box 40, Kjeller NO-2027 (Norway); Norwegian University of Science and Technology, Trondheim NO-7491 (Norway)

    2016-06-15

    This work was focused on studies of temperature-induced phase-structural transformations in the as-cast La{sub 2}MgNi{sub 9} metal hydride battery electrode alloy. The interactions in the alloy were studied by in situ neutron powder diffraction at temperatures ranging from 300 K to 1273 K. Initial alloy is multi-phase structured, containing six different intermetallics with five stoichiometric compositions. These include the targeted rhombohedral La{sub 2}MgNi{sub 9} as the main phase constituent, together with three electrochemically active intermetallics, La{sub 3}MgNi{sub 14} (3R), La{sub 4}MgNi{sub 19} (2H) and La{sub 4}MgNi{sub 19} (3R). Furthermore, the alloy contained two “ballast” intermetallics, LaNi{sub 5} and LaMgNi{sub 4}. Various transformations take place on heating, leading to the significant changes in the contents of the constituent intermetallics, first of all to the disappearance of LaNi{sub 5} and LaMgNi{sub 4}. Thermal volume expansions of the studied intermetallics were well fitted by the linear dependences and resulted in similar values of 4.3–5.5 vol.% at 1223 K as compared to 300 K. - Highlights: • Transformations in the as-cast La{sub 2}MgNi{sub 9} were studied by in situ NPD at 300–1273 K. • Initial alloy contains 6 different intermetallics with 5 stoichiometric compositions. • On heating LaNi{sub 5} and LaMgNi{sub 4} disappear first. • Thermal volume expansions have similar values of 4–5 vol.% at 1223 K vs 300 K. • Optimization of the La–Mg–Ni MH alloys as battery anodes is guided by the results.

  14. Structural and magnetic properties of inverse opal photonic crystals studied by x-ray diffraction, scanning electron microscopy, and small-angle neutron scattering

    NARCIS (Netherlands)

    Grigoriev, S.V.; Napolskii, K.S.; Grigoryeva, N.A.; Vasilieva, A.V.; Mistonov, A.A.; Chernyshov, D.Y.; Petukhov, A.V.; Belov, D.V.; Eliseev, A.A.; Lukashin, A.V.; Tretyakov, Y.D.; Sinitskii, A.S.; Eckerlebe, H.

    2009-01-01

    The structural and magnetic properties of nickel inverse opal photonic crystal have been studied by complementary experimental techniques, including scanning electron microscopy, wide-angle and small-angle diffraction of synchrotron radiation, and polarized neutrons. The sample was fabricated by ele

  15. Atomic structure of glassy Mg60Cu30Y10 investigated with EXAFS, x-ray and neutron diffraction, and reverse Monte Carlo simulations

    DEFF Research Database (Denmark)

    Jovari, P.; Saksl, K.; Pryds, Nini;

    2007-01-01

    Short range order of amorphous Mg60Cu30Y10 was investigated by x-ray and neutron diffraction, Cu and Y K-edge x-ray absorption fine structure measurements, and the reverse Monte Carlo simulation technique. We found that Mg-Mg and Mg-Cu nearest neighbor distances are very similar to values found i...

  16. Deep Inelastic Structure Functions at small x

    CERN Document Server

    Ermolaev, B I; Troyan, S I

    2006-01-01

    Explicit expressions for the non-singlet and singlet structure functions g_1 in the small-x region are obtained. They include the total resummation of the double- and single- logarithms of x and account for the running QCD coupling effects. Both the non-singlet and singlet structure functions are Regge behavied asymptotically, with the intercepts predicted in agreement with experiments. A detailed comparison with the DGLAP evolution equations for different values of x and Q^2 is performed. Finally, the role played by singular terms in DGLAP fits is discussed and explicitly shown to mimic the resummation of leading logarithms at small x.

  17. Structure enhancement methodology using theory and experiment: gas-phase molecular structures using a dynamic interaction between electron diffraction, molecular mechanics, and ab initio data.

    Science.gov (United States)

    Kafka, Graeme R; Masters, Sarah L; Rankin, David W H

    2007-07-01

    A new method of incorporating ab initio theoretical data dynamically into the gas-phase electron diffraction (GED) refinement process has been developed to aid the structure determination of large, sterically crowded molecules. This process involves calculating a set of differences between parameters that define the positions of peripheral atoms (usually hydrogen), as determined using molecular mechanics (MM), and those which use ab initio methods. The peripheral-atom positions are then updated continually during the GED refinement process, using MM, and the returned positions are modified using this set of differences to account for the differences between ab initio and MM methods, before being scaled back to the average parameters used to define them, as refined from experimental data. This allows the molecule to adopt a completely asymmetric structure if required, without being constrained by the MM parametrization, whereas the calculations can be performed on a practical time scale. The molecular structures of tri-tert-butylphosphine oxide and tri-tert-butylphosphine imide have been re-examined using this new technique, which we call SEMTEX (Structure Enhancement Methodology using Theory and EXperiment).

  18. Structural analysis of PrBaMn2O5+δ under SOFC anode conditions by in-situ neutron powder diffraction

    Science.gov (United States)

    Tomkiewicz, Alex C.; Tamimi, Mazin A.; Huq, Ashfia; McIntosh, Steven

    2016-10-01

    The crystal structure and oxygen stoichiometry of the proposed double perovskite solid oxide fuel cell (SOFC) anode material PrBaMn2O5+δ were determined under SOFC anode conditions via in-situ neutron diffraction. Measurements were performed in reducing atmospheres between 692 K and 984 K. The structure was fit to a tetragonal (space group P4/mmm) layered double perovskite structure with alternating Pr and Ba A-site cation layers. Under all conditions examined, the oxygen sites in the Ba and Mn layers were fully occupied, while the sites in the Pr layer were close to completely vacant. The results of the neutron diffraction experiments are compared to previous thermogravimetric analysis experiments to verify the accuracy of both experiments. PrBaMn2O5+δ was shown to be stable over a wide range of reducing atmospheres similar to anode operating conditions in solid oxide fuel cells without significant structural changes.

  19. Structural and functional insights into Mimivirus ORFans

    Directory of Open Access Journals (Sweden)

    Fischer Daniel

    2007-05-01

    Full Text Available Abstract Background Mimivirus isolated from A. polyphaga is the largest virus discovered so far. It is unique among all the viruses in having genes related to translation, DNA repair and replication which bear close homology to eukaryotic genes. Nevertheless, only a small fraction of the proteins (33% encoded in this genome has been assigned a function. Furthermore, a large fraction of the unassigned protein sequences bear no sequence similarity to proteins from other genomes. These sequences are referred to as ORFans. Because of their lack of sequence similarity to other proteins, they can not be assigned putative functions using standard sequence comparison methods. As part of our genome-wide computational efforts aimed at characterizing Mimivirus ORFans, we have applied fold-recognition methods to predict the structure of these ORFans and further functions were derived based on conservation of functionally important residues in sequence-template alignments. Results Using fold recognition, we have identified highly confident computational 3D structural assignments for 21 Mimivirus ORFans. In addition, highly confident functional predictions for 6 of these ORFans were derived by analyzing the conservation of functional motifs between the predicted structures and proteins of known function. This analysis allowed us to classify these 6 previously unannotated ORFans into their specific protein families: carboxylesterase/thioesterase, metal-dependent deacetylase, P-loop kinases, 3-methyladenine DNA glycosylase, BTB domain and eukaryotic translation initiation factor eIF4E. Conclusion Using stringent fold recognition criteria we have assigned three-dimensional structures for 21 of the ORFans encoded in the Mimivirus genome. Further, based on the 3D models and an analysis of the conservation of functionally important residues and motifs, we were able to derive functional attributes for 6 of the ORFans. Our computational identification of important

  20. Local structure studies using the pair distribution function

    Directory of Open Access Journals (Sweden)

    Bordet Pierre

    2015-01-01

    Full Text Available The pair distribution analysis method is a fast spreading structural analysis method allowing to go beyond classical crystallographic analysis by providing quantitative information about local as well as meso-structure. It based on powder diffraction data fourier transformed to direct space. We will present here the main characteristics of the method, and its domain of application.