Pair distribution functions of carbonaceous solids, determined using energy filtered diffraction

International Nuclear Information System (INIS)

Petersen, T.C.; McCulloch, D.G.

2002-01-01

Full text: The structures of various carbonaceous solids were investigated using energy filtered diffraction patterns collected in two dimensions using a Gatan Imaging Filter (GIF). In order to reduce multiple scattering and eliminate inelastic scattering effects, the diffraction patterns were filtered using an energy -selecting slit around the zero-loss peak. Software has been developed for the extraction of radially averaged pair distributions functions from the diffraction data. This entails finding the position of the un-scattered beam, radially averaging the two dimensional intensity distributions, calibrating the resulting one dimensional intensity profiles and finally normalising the data to obtain structure factors. Techniques for improving and assessing data quality, pertaining to the methodology used here, have also been explored. Structure factors and radial distribution functions generated using this analysis will be discussed and, for the commercial V25 glassy carbon samples, compared to previous, work of one of the authors'. In order to answer questions regarding multiple scattering effects and structural homogeneity of the samples, neutron scattering was performed on the Medium Resolution Powder Diffractometer (MRPD), at the Australian Nuclear Science and Technology's (ANSTO) facility. A critical comparison of the neutron scattering and electron diffraction generated structure factors will be presented. Copyright (2002) Australian Society for Electron Microscopy Inc

Diffraction of polarized light on periodic structures

International Nuclear Information System (INIS)

Bukanina, V; Divakov, D; Tyutyunnik, A; Hohlov, A

2012-01-01

Periodic structures as photonic crystals are widely used in modern laser devices, communication technologies and for creating various beam splitters and filters. Diffraction gratings are applied for creating 3D television sets, DVD and Blu-ray drives and reflective structures (Berkley mirror). It is important to simulate diffraction on such structures to design optical systems with predetermined properties based on photonic crystals and diffraction gratings. Methods of simulating diffraction on periodic structures uses theory of Floquet-Bloch and rigorous coupled-wave analysis (RCWA). Current work is dedicated to analysis of photonic band gaps and simulating diffraction on one-dimensional binary diffraction grating using RCWA. The Maxwell's equations for isotropic media and constitutive relations based on the cgs system were used as a model.

Unit cell structure of the wurtzite phase of GaP nanowires : X-ray diffraction studies and density functional theory calculations

OpenAIRE

Kriegner, D.; Assali, S.; Belabbes, A.; Etzelstorfer, T.; Holy, V.; Schülli, T.U.; Bechstedt, F.; Bakkers, E.P.A.M.; Bauer, G.; Stangl, J.

2013-01-01

We present structural characterization of the wurtzite crystal structure of GaP nanowires, which were recently shown to have a direct electronic band gap. The structural parameters of the wurtzite phase do consist of two lattice parameters and one internal degree of freedom, determining the Ga-P bond length along the c direction. Using density functional theory calculations, we study the influence of the internal degree of freedom on the band structure. By synchrotron x-ray diffraction studie...

An interactive FORTRAN program for the evaluation of structure factors and pair distribution functions from neutron diffraction experiments

International Nuclear Information System (INIS)

Abel, W.

1985-02-01

This report describes an interactive program to evaluate neutron diffraction data using the Graphic System (GS) under MVS (TSO). Different evaluation steps may be directed by a CLIST. The present program is limited to cylindrical sample geometry. From the fully corrected static structure factor the pair correlation function g(r) and the radial density function may be calculated from which the mean coordination number can be obtained by numerical integration over the main peak. Producing a hardcopy output on a mechanical plotter is provided. (orig.) [de

Multiwavelength anomalous diffraction and diffraction anomalous fine structure to study composition and strain of semiconductor nano structures

International Nuclear Information System (INIS)

Favre-Nicolin, V.; Proietti, M.G.; Leclere, C.; Renevier, H.; Katcho, N.A.; Richard, M.I.

2012-01-01

The aim of this paper is to illustrate the use of Multi-Wavelength Anomalous Diffraction (MAD) and Diffraction Anomalous Fine Structure (DAFS) spectroscopy for the study of structural properties of semiconductor nano-structures. We give a brief introduction on the basic principles of these techniques providing a detailed bibliography. Then we focus on the data reduction and analysis and we give specific examples of their application on three different kinds of semiconductor nano-structures: Ge/Si nano-islands, AlN capped GaN/AlN Quantum Dots and AlGaN/AlN Nano-wires. We show that the combination of MAD and DAFS is a very powerful tool to solve the structural problem of these materials of high technological impact. In particular, the effects of composition and strain on diffraction are disentangled and composition can be determined in a reliable way, even at the interface between nano-structure and substrate. We show the great possibilities of this method and give the reader the basic tools to undertake its use. (authors)

High Resolution Powder Diffraction and Structure Determination

International Nuclear Information System (INIS)

Cox, D. E.

1999-01-01

It is clear that high-resolution synchrotrons X-ray powder diffraction is a very powerful and convenient tool for material characterization and structure determination. Most investigations to date have been carried out under ambient conditions and have focused on structure solution and refinement. The application of high-resolution techniques to increasingly complex structures will certainly represent an important part of future studies, and it has been seen how ab initio solution of structures with perhaps 100 atoms in the asymmetric unit is within the realms of possibility. However, the ease with which temperature-dependence measurements can be made combined with improvements in the technology of position-sensitive detectors will undoubtedly stimulate precise in situ structural studies of phase transitions and related phenomena. One challenge in this area will be to develop high-resolution techniques for ultra-high pressure investigations in diamond anvil cells. This will require highly focused beams and very precise collimation in front of the cell down to dimensions of 50 (micro)m or less. Anomalous scattering offers many interesting possibilities as well. As a means of enhancing scattering contrast it has applications not only to the determination of cation distribution in mixed systems such as the superconducting oxides discussed in Section 9.5.3, but also to the location of specific cations in partially occupied sites, such as the extra-framework positions in zeolites, for example. Another possible application is to provide phasing information for ab initio structure solution. Finally, the precise determination of f as a function of energy through an absorption edge can provide useful information about cation oxidation states, particularly in conjunction with XANES data. In contrast to many experiments at a synchrotron facility, powder diffraction is a relatively simple and user-friendly technique, and most of the procedures and software for data analysis

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.

Structure functions are not parton probabilities

International Nuclear Information System (INIS)

Brodsky, Stanley J.; Hoyer, Paul; Sannino, Francesco; Marchal, Nils; Peigne, Stephane

2002-01-01

The common view that structure functions measured in deep inelastic lepton scattering are determined by the probability of finding quarks and gluons in the target is not correct in gauge theory. We show that gluon exchange between the fast, outgoing partons and target spectators, which is usually assumed to be an irrelevant gauge artifact, affects the leading twist structure functions in a profound way. This observation removes the apparent contradiction between the projectile (eikonal) and target (parton model) views of diffractive and small x B phenomena. The diffractive scattering of the fast outgoing quarks on spectators in the target causes shadowing in the DIS cross section. Thus the depletion of the nuclear structure functions is not intrinsic to the wave function of the nucleus, but is a coherent effect arising from the destructive interference of diffractive channels induced by final state interactions. This is consistent with the Glauber-Gribov interpretation of shadowing as a rescattering effect

Molecular structure and correlations in liquid D-2-propanol through neutron diffraction

International Nuclear Information System (INIS)

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

2003-01-01

Like t-butanol, 2-propanol molecules are quite big with substantial amount of asymmetry in the structure and so the analysis of the neutron diffraction data is tricky. A modified method of analysis, similar to one for liquid t-butanol, enables extraction of the detailed molecular conformation and intermolecular correlations through neutron diffraction. The pre-peak in the structure function, a signature of chain molecular association together with partially identified inter-molecular correlations yield some information about the nature of possible H-bonded molecular clusters in the liquid state. (author)

Revisit to diffraction anomalous fine structure

International Nuclear Information System (INIS)

Kawaguchi, T.; Fukuda, K.; Tokuda, K.; Shimada, K.; Ichitsubo, T.; Oishi, M.; Mizuki, J.; Matsubara, E.

2014-01-01

The diffraction anomalous fine structure method has been revisited by applying this measurement technique to polycrystalline samples and using an analytical method with the logarithmic dispersion relation. The diffraction anomalous fine structure (DAFS) method that is a spectroscopic analysis combined with resonant X-ray diffraction enables the determination of the valence state and local structure of a selected element at a specific crystalline site and/or phase. This method has been improved by using a polycrystalline sample, channel-cut monochromator optics with an undulator synchrotron radiation source, an area detector and direct determination of resonant terms with a logarithmic dispersion relation. This study makes the DAFS method more convenient and saves a large amount of measurement time in comparison with the conventional DAFS method with a single crystal. The improved DAFS method has been applied to some model samples, Ni foil and Fe 3 O 4 powder, to demonstrate the validity of the measurement and the analysis of the present DAFS method

Structural studies of liquid alcohols by neutron diffraction

International Nuclear Information System (INIS)

Montague, D.G.; Cummings, S.

1984-01-01

Neutron diffraction measurements have been made on methyl alcohol at room temperature for an incident wavelength of 0.94 A. Cross sections have been obtained for CD 3 OD, CD 3 OH, and mixtures of these compounds. These data are subtracted to obtain the separated structure factors for intermolecular H 0 H 0 , the hydroxyl components, and the non-hydroxyl components. The Fourier transformations of the structure factors show components of both intra- and intermolecular distribution functions. Width parameters obtained from model fits are too large for thermal vibrations and are interpreted as geometrical broadening due to the stretching of bonds, variations in bond angles, and rotation of the methyl group. Differences in the real space distribution function between hydrogen and deuterium are noted. (author)

Zeolite function studied by neutron diffraction

International Nuclear Information System (INIS)

Newsam, J.M.

1988-01-01

Some recent figures relating to industrial uses of zeolites are summarized. Recent advances in the application of neutron diffraction to zeolite science are overviewed, with particular emphasis on powder diffraction (PND) results. Single crystal neutron diffraction studies of some 17 hydrated natural and synthetic zeolites have now appeared and they provide a consistent picture of zeolite-water interactions. Complete PND studies of hydrated synthetic ABW- and SOD-framework zeolites have also been reported. Other PND studies have explored the structural consequences of non-framework cation exchange, of framework modification by dealumination, and of framework cation substitution. Relatively simple zeolite-hydrocarbon sorbate complexes that have been studied include benzene in zeolite Y, and benzene and pyridine in zeolite L. Areas that are well poised for further development include further extensions to lower symmetry systems, the use of PND data for zeolite structure solution, studies at elevated temperatures and pressures, and further studies of zeolite sorbate complexes. (author) 68 refs., 7 figs

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.

Gluon radiation in diffractive electroproduction

International Nuclear Information System (INIS)

Buchmueller, W.; McDermott, M.F.; Hebecker, A.

1996-07-01

Order α s -correlations to the diffractive structure functions F L D and F 2 D at large Q 2 and small x are evaluated in the semiclassical approach, where the initial proton is treated as a classical colour field. The diffractive final state contains a fast gluon in addition to a quark-antiquark pair. Two of these partons may have large transverse momentum. Our calculations lead to an intuitive picture of deep-inelastic diffractive processes which is very similar to Bjorken's aligned-jet model. Both diffractive structure functions contain leading twist contributions from high-p perpendicular to jets. (orig.)

Solving crystal structures from neutron diffraction data

International Nuclear Information System (INIS)

Wilson, C.C.

1987-07-01

In order to pursue crystal structure determination using neutron diffraction data, and given the wide experience available of solving structures using X-ray data, the codes used in X-ray structural analysis should be adapted to the different requirements of a neutron experiment. Modifications have been made to a direct methods program MITHRIL and to a Patterson methods program PATMET to incorporate into these the features of neutron rather than X-ray diffraction. While to date these modifications have been fairly straightforward and many sophistications remain to be exploited, results obtained from the neutron versions of both programs are promising. (author)

Global search in photoelectron diffraction structure determination using genetic algorithms

Energy Technology Data Exchange (ETDEWEB)

Viana, M L [Departamento de Fisica, Icex, UFMG, Belo Horizonte, Minas Gerais (Brazil); Muino, R Diez [Donostia International Physics Center DIPC, Paseo Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Soares, E A [Departamento de Fisica, Icex, UFMG, Belo Horizonte, Minas Gerais (Brazil); Hove, M A Van [Department of Physics and Materials Science, City University of Hong Kong, Hong Kong (China); Carvalho, V E de [Departamento de Fisica, Icex, UFMG, Belo Horizonte, Minas Gerais (Brazil)

2007-11-07

Photoelectron diffraction (PED) is an experimental technique widely used to perform structural determinations of solid surfaces. Similarly to low-energy electron diffraction (LEED), structural determination by PED requires a fitting procedure between the experimental intensities and theoretical results obtained through simulations. Multiple scattering has been shown to be an effective approach for making such simulations. The quality of the fit can be quantified through the so-called R-factor. Therefore, the fitting procedure is, indeed, an R-factor minimization problem. However, the topography of the R-factor as a function of the structural and non-structural surface parameters to be determined is complex, and the task of finding the global minimum becomes tough, particularly for complex structures in which many parameters have to be adjusted. In this work we investigate the applicability of the genetic algorithm (GA) global optimization method to this problem. The GA is based on the evolution of species, and makes use of concepts such as crossover, elitism and mutation to perform the search. We show results of its application in the structural determination of three different systems: the Cu(111) surface through the use of energy-scanned experimental curves; the Ag(110)-c(2 x 2)-Sb system, in which a theory-theory fit was performed; and the Ag(111) surface for which angle-scanned experimental curves were used. We conclude that the GA is a highly efficient method to search for global minima in the optimization of the parameters that best fit the experimental photoelectron diffraction intensities to the theoretical ones.

Synchronous scattering and diffraction from gold nanotextured surfaces with structure factors

Science.gov (United States)

Gu, Min-Jhong; Lee, Ming-Tsang; Huang, Chien-Hsun; Wu, Chi-Chun; Chen, Yu-Bin

2018-05-01

Synchronous scattering and diffraction were demonstrated using reflectance from gold nanotextured surfaces at oblique (θi = 15° and 60°) incidence of wavelength λ = 405 nm. Two samples of unique auto-correlation functions were cost-effectively fabricated. Multiple structure factors of their profiles were confirmed with Fourier expansions. Bi-directional reflectance function (BRDF) from these samples provided experimental proofs. On the other hand, standard deviation of height and unique auto-correlation function of each sample were used to generate surfaces numerically. Comparing their BRDF with those of totally random rough surfaces further suggested that structure factors in profile could reduce specular reflection more than totally random roughness.

Polarization-dependent diffraction in all-dielectric, twisted-band structures

Energy Technology Data Exchange (ETDEWEB)

Kardaś, Tomasz M.; Jagodnicka, Anna; Wasylczyk, Piotr, E-mail: pwasylcz@fuw.edu.pl [Photonic Nanostructure Facility, Institute of Experimental Physics, Faculty of Physics, University of Warsaw, Pasteura 5, 02-093 Warszawa (Poland)

2015-11-23

We propose a concept for light polarization management: polarization-dependent diffraction in all-dielectric microstructures. Numerical simulations of light propagation show that with an appropriately configured array of twisted bands, such structures may exhibit zero birefringence and at the same time diffract two circular polarizations with different efficiencies. Non-birefringent structures as thin as 3 μm have a significant difference in diffraction efficiency for left- and right-hand circular polarizations. We identify the structural parameters of such twisted-band matrices for optimum performance as circular polarizers.

Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory.

Science.gov (United States)

Hempler, Daniela; Schmidt, Martin U; van de Streek, Jacco

2017-08-01

More than 600 molecular crystal structures with correct, incorrect and uncertain space-group symmetry were energy-minimized with dispersion-corrected density functional theory (DFT-D, PBE-D3). For the purpose of determining the correct space-group symmetry the required tolerance on the atomic coordinates of all non-H atoms is established to be 0.2 Å. For 98.5% of 200 molecular crystal structures published with missed symmetry, the correct space group is identified; there are no false positives. Very small, very symmetrical molecules can end up in artificially high space groups upon energy minimization, although this is easily detected through visual inspection. If the space group of a crystal structure determined from powder diffraction data is ambiguous, energy minimization with DFT-D provides a fast and reliable method to select the correct space group.

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.

Neutron diffraction studies of thin film multilayer structures

International Nuclear Information System (INIS)

Majkrzak, C.F.

1985-01-01

The application of neutron diffraction methods to the study of the microscopic chemical and magnetic structures of thin film multilayers is reviewed. Multilayer diffraction phenomena are described in general and in particular for the case in which one of the materials of a bilayer is ferromagnetic and the neutron beam polarized. Recent neutron diffraction measurements performed on some interesting multilayer systems are discussed. 70 refs., 5 figs

Determination of crystal structures with large known fragments directly from measured X-ray powder diffraction intensities

International Nuclear Information System (INIS)

Rius, J.; Miravitlles, C.

1988-01-01

A strategy for the determination of crystal structures with large known fragments directly from measured X-ray powder diffraction intensities is presented. It is based on the automated full-symmetry Patterson search method described by Rius and Miravitlles where the Fourier coefficients of the observed Patterson function are modified to allow the use of powder diffraction intensity data. Its application to two structures, one with simulated and one with experimental data, is shown. (orig.)

Solving crystal structures with the symmetry minimum function

International Nuclear Information System (INIS)

Estermann, M.A.

1995-01-01

Unravelling the Patterson function (the auto-correlation function of the crystal structure) (A.L. Patterson, Phys. Rev. 46 (1934) 372) can be the only way of solving crystal structures from neutron and incomplete diffraction data (e.g. powder data) when direct methods for phase determination fail. The negative scattering lengths of certain isotopes and the systematic loss of information caused by incomplete diffraction data invalidate the underlying statistical assumptions made in direct methods. In contrast, the Patterson function depends solely on the quality of the available diffraction data. Simpson et al. (P.G. Simpson et al., Acta Crystallogr. 18 (1965) 169) showed that solving a crystal structure with a particular superposition of origin-shifted Patterson functions, the symmetry minimum function, is advantageous over using the Patterson function alone, for single-crystal X-ray data.This paper describes the extension of the Patterson superposition approach to neutron data and powder data by (a) actively using the negative regions in the Patterson map caused by negative scattering lengths and (b) using maximum entropy Patterson maps (W.I.F. David, Nature 346 (1990) 731). Furthermore, prior chemical knowledge such as bond lengths and angles from known fragments have been included. Two successful structure solutions of a known and a previously unknown structure (M. Hofmann, J. Solid State Chem., in press) illustrate the potential of this new development. ((orig.))

Optical diffraction from fractals with a structural transition

International Nuclear Information System (INIS)

Perez Rodriguez, F.; Canessa, E.

1994-04-01

A macroscopic characterization of fractals showing up a structural transition from dense to multibranched growth is made using optical diffraction theory. Such fractals are generated via the numerical solution of the 2D Poisson and biharmonic equations and are compared to more 'regular' irreversible clusters such as diffusion limited and Laplacian aggregates. The optical diffraction method enables to identify a decrease of the fractal dimension above the structural point. (author). 19 refs, 6 figs

Diffraction anomalous fine structure using X-ray anomalous dispersion

International Nuclear Information System (INIS)

Soejima, Yuji; Kuwajima, Shuichiro

1998-01-01

A use of X-ray anomalous dispersion effects for structure investigation has recently been developed by using synchrotron radiation. One of the interesting method is the observation of anomalous fine structure which arise on diffraction intensity in energy region of incident X-ray at and higher than absorption edge. The phenomenon is so called Diffraction Anomalous Fine Structure (DAFS). DAFS originates in the same physical process an that of EXAFS: namely photoelectric effect at the corresponding atom and the interaction of photoelectron waves between the atom and neighboring atoms. In contrast with EXAFS, the method is available for only the crystalline materials, but shows effective advantages of the structure investigations by a use of diffraction: one is the site selectivity and the other is space selectivity. In the present study, demonstrations of a use of X-ray anomalous dispersion effect for the superstructure determination will be given for the case of PbZrO 3 , then recent trial investigations of DAFS in particular on the superlattice reflections will be introduced. In addition, we discuss about Forbidden Reflection near Edge Diffraction (FRED) which is more recently investigated as a new method of the structure analysis. (author)

An investigation of the structure of disordered materials by using neutron diffraction

International Nuclear Information System (INIS)

Petri, I.

1999-01-01

The structure of several semiconducting, metallic and ionic disordered materials was investigated using neutron diffraction and the results were compared with those obtained from recent ab initio molecular dynamics methods. The method of isotopic substitution was applied to measure the full set of partial structure factors, S αβ (Q), for the liquid semiconductor GeSe and the covalent network glass GeSe 2 . Their short range ordering and for GeSe 2 also the intermediate range ordering were identified and a substantial number of 'defects' such as homopolar bonds were detected in both systems. Further, the structure of liquid GeSe 2 with increasing temperature was studied at the total structure factor level. Also, changes in the topology of Ge x Se 1-x glasses in the range 0 ≤ x ≤ 0.4 were observed and investigated by measuring the total structure factors. As far as possible our results were compared with those from molecular dynamics studies. The Ge-Se system was found to serve as a sensitive test-system for these studies, giving an insight into the strengths and limitations of them. For instance, problems are found in the region of the homopolar bonds for g GeGe (r) and for the first sharp diffraction peak in the Bhatia-Thornton concentration-concentration structure factor that could not be reproduced. The structure of liquid lithium was measured and particular attention was paid to the inelasticity and resolution function corrections. The ion-ion and ion-valence electron partial structure factors were obtained and found to be in good agreement with ab initio molecular dynamics studies. The method of first order difference functions in neutron diffraction in combination with H/D substitution was applied to 2 molal solutions of Cu(ClO 4 ) 2 in perchloric acid to measure the Cu-H and, to a first order approximation, the Cu-O partial structure factor. A (4 + 1) distortion of the hydration shell around the Cu 2+ ion was measured. (author)

Extended X-ray absorption fine structure and X-ray diffraction studies on supported Ni catalysts

International Nuclear Information System (INIS)

Aldea, N.; Marginean, P.; Yaning, Xie; Tiandou, Hu; Tao, Liu; Wu, Zhongua; ZhenYa, Dai

1999-01-01

In the first part of this paper, we present a study based on EXAFS spectroscopy. This method can yield structural information about the local environment around a specific atomic constituent in the amorphous materials, the location and chemical state of any catalytic atom on any support or point defect structures, in alloys and composites. EXAFS is a specific technique of the scattering of X-ray on materials. The present study is aimed toward elucidation of the local structure of Ni atoms and their interaction with oxide support. The second goal of the paper consists in X-ray diffraction on the same samples. X-ray diffraction method that is capable to determine average particle size, microstrains, probability of faults as well as particle size distribution function of supported Ni catalysts is presented. The method is based on the Fourier analysis of a single X-Ray diffraction profile. The results obtained on supported nickel catalysts, which are used in H/D isotopic exchange reactions are reported. The global structure is obtained with a new fitting method based on the Generalised Fermi Function facilities for approximation and Fourier transform of the experimental X-Ray line profiles. Both types of measurements were performed on Beijing Synchrotron Radiation Facilities (BSRF). (authors)

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.

Local structure reconstruction in hydrogenated amorphous silicon from angular correlation and synchrotron diffraction studies

International Nuclear Information System (INIS)

Britton, D.T.; Minani, E.; Knoesen, D.; Schut, H.; Eijt, S.W.H.; Furlan, F.; Giles, C.; Haerting, M.

2006-01-01

Hydrogenated amorphous silicon (a-Si:H) is a widely used thin film semiconductor material which is still incompletely understood. It is generally assumed to form a continuous random network, with a high concentration of coordination defects (dangling bonds), which are hydrogen terminated. Neither the exact nature of these sites nor the degree of medium range order has been fully determined. In this paper, we present the first results for the local structure, from a combined study using angular correlation of positron annihilation radiation (ACAR) and synchrotron radiation diffraction. Reciprocal space information is obtained directly, for the mesoscale structure and the local defect structure, from the orientation dependent diffraction and 2D-ACAR patterns, respectively. Furthermore, inversion of both patterns yields a comparison of real space information through maps of the silicon-silicon pair correlation function and the electron-positron autocorrelation function B 2γ (r). From this information, it is possible to identify the dominant structural defect as a vacancy-size dangling bond cluster, around which the network strain is fully relaxed

A method of combining STEM image with parallel beam diffraction and electron-optical conditions for diffractive imaging

International Nuclear Information System (INIS)

He Haifeng; Nelson, Chris

2007-01-01

We describe a method of combining STEM imaging functionalities with nanoarea parallel beam electron diffraction on a modern TEM. This facilitates the search for individual particles whose diffraction patterns are needed for diffractive imaging or structural studies of nanoparticles. This also lays out a base for 3D diffraction data collection

'Ab initio' structure solution from electron diffraction data obtained by a combination of automated diffraction tomography and precession technique

International Nuclear Information System (INIS)

Mugnaioli, E.; Gorelik, T.; Kolb, U.

2009-01-01

Using a combination of our recently developed automated diffraction tomography (ADT) module with precession electron technique (PED), quasi-kinematical 3D diffraction data sets of an inorganic salt (BaSO 4 ) were collected. The lattice cell parameters and their orientation within the data sets were found automatically. The extracted intensities were used for 'ab initio' structure analysis by direct methods. The data set covered almost the complete set of possible symmetrically equivalent reflections for an orthorhombic structure. The structure solution in one step delivered all heavy (Ba, S) as well as light atoms (O). Results of the structure solution using direct methods, charge flipping and maximum entropy algorithms as well as structure refinement for three different 3D electron diffraction data sets were presented.

Deformation processes in functional materials studied by in situ neutron diffraction and ultrasonic techniques

International Nuclear Information System (INIS)

Sittner, P.; Novak, V.; Landa, M.; Lukas, P.

2007-01-01

The unique thermomechanical functions of shape memory alloys (hysteretic stress-strain-temperature responses) not their structural properties (as strength, fatigue, corrosion resistance, etc.) are primarily utilized in engineering applications. In order to better understand and predict the functional behavior, we have recently employed two dedicated non-invasive in situ experimental methods capable to follow the deformation/transformation processes in thermomechanically loaded polycrystalline samples. The in situ neutron diffraction method takes advantage of the ability of thermal neutrons to penetrate bulk samples. As a diffraction technique sensitive to interplanar spacings in crystalline solids, it provides in situ information on the changes in crystal structure, phase composition, phase stress and texture in the transforming samples. The combined in situ ultrasonic and electric resistance method follows variations of the electric resistance as well as speed and attenuation of acoustic waves propagating through the transforming sample. The acoustic waves are mainly sensitive to changes of elastic properties accompanying the deformation/transformation processes. The latter method thus follows the changes in interatomic bonds rather than changes in the interplanar lattice spacings focused in the neutron diffraction method. The methods are thus complementary. They are briefly described and selected experimental results obtained recently on NiTi alloys are presented and discussed

Pair distribution function and structure factor of spherical particles

International Nuclear Information System (INIS)

Howell, Rafael C.; Proffen, Thomas; Conradson, Steven D.

2006-01-01

The availability of neutron spallation-source instruments that provide total scattering powder diffraction has led to an increased application of real-space structure analysis using the pair distribution function. Currently, the analytical treatment of finite size effects within pair distribution refinement procedures is limited. To that end, an envelope function is derived which transforms the pair distribution function of an infinite solid into that of a spherical particle with the same crystal structure. Distributions of particle sizes are then considered, and the associated envelope function is used to predict the particle size distribution of an experimental sample of gold nanoparticles from its pair distribution function alone. Finally, complementing the wealth of existing diffraction analysis, the peak broadening for the structure factor of spherical particles, expressed as a convolution derived from the envelope functions, is calculated exactly for all particle size distributions considered, and peak maxima, offsets, and asymmetries are discussed

Holographic analysis of diffraction structure factors

International Nuclear Information System (INIS)

Marchesini, S.; Bucher, J.J.; Shuh, D.K.; Fabris, L.; Press, M.J.; West, M.W.; Hussain, Z.; Mannella, N.; Fadley, C.S.; Van Hove, M.A.; Stolte, W.C.

2002-01-01

We combine the theory of inside-source/inside-detector x-ray fluorescence holography and Kossel lines/ x ray standing waves in kinematic approximation to directly obtain the phases of the diffraction structure factors. The influence of Kossel lines and standing waves on holography is also discussed. We obtain partial phase determination from experimental data obtaining the sign of the real part of the structure factor for several reciprocal lattice vectors of a vanadium crystal

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...

Ab initio structure determination and quantitative disorder analysis on nanoparticles by electron diffraction tomography.

Science.gov (United States)

Krysiak, Yaşar; Barton, Bastian; Marler, Bernd; Neder, Reinhard B; Kolb, Ute

2018-03-01

Nanoscaled porous materials such as zeolites have attracted substantial attention in industry due to their catalytic activity, and their performance in sorption and separation processes. In order to understand the properties of such materials, current research focuses increasingly on the determination of structural features beyond the averaged crystal structure. Small particle sizes, various types of disorder and intergrown structures render the description of structures at atomic level by standard crystallographic methods difficult. This paper reports the characterization of a strongly disordered zeolite structure, using a combination of electron exit-wave reconstruction, automated diffraction tomography (ADT), crystal disorder modelling and electron diffraction simulations. Zeolite beta was chosen for a proof-of-principle study of the techniques, because it consists of two different intergrown polymorphs that are built from identical layer types but with different stacking sequences. Imaging of the projected inner Coulomb potential of zeolite beta crystals shows the intergrowth of the polymorphs BEA and BEB. The structures of BEA as well as BEB could be extracted from one single ADT data set using direct methods. A ratio for BEA/BEB = 48:52 was determined by comparison of the reconstructed reciprocal space based on ADT data with simulated electron diffraction data for virtual nanocrystals, built with different ratios of BEA/BEB. In this way, it is demonstrated that this smart interplay of the above-mentioned techniques allows the elaboration of the real structures of functional materials in detail - even if they possess a severely disordered structure.

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

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

2015-03-01

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 methods

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

Science.gov (United States)

Gruner, S.; Marczinke, J.; Hennet, L.; Hoyer, W.; Cuello, G. J.

2009-09-01

The atomic structure of the liquid NiSi and NiSi2 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.

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.

Modern techniques of structural neutron diffraction

International Nuclear Information System (INIS)

Aksenov, V.L.; )

1997-01-01

Modern techniques of neutron diffraction for structural investigations are analyzed. The time-of-flight method and the reverse time-of-flight method are considered briefly. Characteristics of two-crystal and time-of-flight neutron diffractometers are compared. It is pointed that in the future, the great importance will be possessed the development of high-resolution Fourier neutron diffractometers [ru

Automated determination of fibrillar structures by simultaneous model building and fiber diffraction refinement.

Science.gov (United States)

Potrzebowski, Wojciech; André, Ingemar

2015-07-01

For highly oriented fibrillar molecules, three-dimensional structures can often be determined from X-ray fiber diffraction data. However, because of limited information content, structure determination and validation can be challenging. We demonstrate that automated structure determination of protein fibers can be achieved by guiding the building of macromolecular models with fiber diffraction data. We illustrate the power of our approach by determining the structures of six bacteriophage viruses de novo using fiber diffraction data alone and together with solid-state NMR data. Furthermore, we demonstrate the feasibility of molecular replacement from monomeric and fibrillar templates by solving the structure of a plant virus using homology modeling and protein-protein docking. The generated models explain the experimental data to the same degree as deposited reference structures but with improved structural quality. We also developed a cross-validation method for model selection. The results highlight the power of fiber diffraction data as structural constraints.

Diffractive dijet and W production in CDF

International Nuclear Information System (INIS)

Goulianos, K.

1998-01-01

Results on diffractive dijet and W-boson production from CDF are reviewed and compared with predictions based on factorization of the diffractive structure function of the proton measured in deep inelastic scattering at HERA

Plane-wave diffraction by periodic structures with artificial anisotropic dielectrics

International Nuclear Information System (INIS)

Kazerooni, Azadeh Semsar; Shahabadi, Mahmoud

2010-01-01

Periodic structures with artificial anisotropic dielectrics are studied. The artificial anisotropic dielectric material in this work is made of two alternating isotropic dielectric layers. By a proper choice of the dielectric constant of the layers, we can realize a uniaxial anisotropic medium with controllable anisotropy. The artificial anisotropic dielectric is then used in periodic structures. For these structures, the optical axis of the artificial dielectric is assumed to be parallel or perpendicular to the period of the structure. Diffraction of plane waves by these structures is analyzed by a fully vectorial rigorous matrix method based on a generalized transmission line (TL) formulation. The propagation constants and field distributions are computed and diffraction properties of such structures are studied to show that, by a proper choice of structural parameters, these periodic structures with artificial anisotropic dielectrics can be used as polarizers or polarizing mirrors

Borehole radar diffraction tomography

Energy Technology Data Exchange (ETDEWEB)

Cho, Seong Jun; Kim, Jung Ho; Yi, Myeong Jong; Chung, Seung Hwan; Lee, Hee Il [Korea Institute of Geology Mining and Materials, Taejon (Korea, Republic of)

1997-12-01

Tomography is widely used as imaging method for determining subsurface structure. Among the reconstruction algorithms for tomographic imaging, travel time tomography is almost applied to imaging subsurface. But isolated small body comparable with the wavelength could not be well recognized by travel time tomography. Other tomographic method are need to improve the imaging process. In the study of this year, diffraction tomography was investigated. The theory for diffraction tomography is based on the 1st-order Born approximation. Multisource holography, which is similar to Kirchihoff migration, is compared with diffraction tomography. To improve 1st-order Born diffraction tomography, two kinds of filter designed from multisource holography and 2-D green function, respectively, applied on the reconstructed image. The algorithm was tested for the numerical modeling data of which algorithm consists of the analytic computation of radar signal in transmitter and receiver regions and 2-D FDM scheme for the propagation of electromagnetic waves in media. The air-filled cavity model to show a typical diffraction pattern was applied to diffraction tomography imaging, and the result shows accurate location and area of cavity. But the calculated object function is not well matched the real object function, because the air-filled cavity model is not satisfied week scattered inhomogeneity for 1st born approximation, and the error term is included in estimating source wavelet from received signals. In spite of the object function error, the diffraction tomography assist for interpretation of subsurface as if conducted with travel time tomography. And the fracture model was tested, 1st born diffraction tomographic image is poor because of limited view angle coverage and violation of week scatter assumption, but the filtered image resolve the fracture somewhat better. The tested diffraction tomography image confirms effectiveness of filter for enhancing resolution. (author). 14

Probing the structure of heterogeneous diluted materials by diffraction tomography.

Science.gov (United States)

Bleuet, Pierre; Welcomme, Eléonore; Dooryhée, Eric; Susini, Jean; Hodeau, Jean-Louis; Walter, Philippe

2008-06-01

The advent of nanosciences calls for the development of local structural probes, in particular to characterize ill-ordered or heterogeneous materials. Furthermore, because materials properties are often related to their heterogeneity and the hierarchical arrangement of their structure, different structural probes covering a wide range of scales are required. X-ray diffraction is one of the prime structural methods but suffers from a relatively poor detection limit, whereas transmission electron analysis involves destructive sample preparation. Here we show the potential of coupling pencil-beam tomography with X-ray diffraction to examine unidentified phases in nanomaterials and polycrystalline materials. The demonstration is carried out on a high-pressure pellet containing several carbon phases and on a heterogeneous powder containing chalcedony and iron pigments. The present method enables a non-invasive structural refinement with a weight sensitivity of one part per thousand. It enables the extraction of the scattering patterns of amorphous and crystalline compounds with similar atomic densities and compositions. Furthermore, such a diffraction-tomography experiment can be carried out simultaneously with X-ray fluorescence, Compton and absorption tomographies, enabling a multimodal analysis of prime importance in materials science, chemistry, geology, environmental science, medical science, palaeontology and cultural heritage.

Effect of strontium on liquid structure of Al-Si hypoeutectic alloys using high-energy X-ray diffraction

International Nuclear Information System (INIS)

Srirangam, P.; Kramer, M.J.; Shankar, S.

2011-01-01

High-energy X-ray diffraction experiments were performed using a synchrotron beam source to investigate the effect of strontium on the liquid atomic structure of Al-Si hypoeutectic alloys. The high-temperature liquid diffraction experiments were carried out on Al alloys with 3, 7, 10 and 12.5 (eutectic) wt.% Si, respectively, with 0 and 0.04 wt.% addition of Sr to each of the alloys. Further, the diffraction data for all the alloys were obtained at various melt temperatures (5-220 K) above the respective liquidus temperature. It was observed that the addition of 0.04 wt.% Sr results in significant change in the liquid structure parameters, such as structure factor, pair distribution function, radial distribution function, coordination number and packing density, at any given melt temperature of the alloy. Salient observations were that, for any specific alloy and temperature, addition of Sr significantly decreases coordination number and packing density. Further, with the addition of Sr in the liquid alloy, the atomic coordination number and packing density increases with decreasing temperature and decreasing Si content of the alloy. The results coupled with prior knowledge have enabled an in-depth understanding of the nucleation environment of the solidifying phases, specifically the role of Sr in delaying the clustering tendencies (nucleation) of the eutectic Si phase.

Holographic Reconstruction of Photoelectron Diffraction and Its Circular Dichroism for Local Structure Probing

Science.gov (United States)

Matsui, Fumihiko; Matsushita, Tomohiro; Daimon, Hiroshi

2018-06-01

The local atomic structure around a specific element atom can be recorded as a photoelectron diffraction pattern. Forward focusing peaks and diffraction rings around them indicate the directions and distances from the photoelectron emitting atom to the surrounding atoms. The state-of-the-art holography reconstruction algorithm enables us to image the local atomic arrangement around the excited atom in a real space. By using circularly polarized light as an excitation source, the angular momentum transfer from the light to the photoelectron induces parallax shifts in these diffraction patterns. As a result, stereographic images of atomic arrangements are obtained. These diffraction patterns can be used as atomic-site-resolved probes for local electronic structure investigation in combination with spectroscopy techniques. Direct three-dimensional atomic structure visualization and site-specific electronic property analysis methods are reviewed. Furthermore, circular dichroism was also found in valence photoelectron and Auger electron diffraction patterns. The investigation of these new phenomena provides hints for the development of new techniques for local structure probing.

Structural studies of glasses by transmission electron microscopy and electron diffraction

International Nuclear Information System (INIS)

Kashchieva, E.P.

1997-01-01

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

Sample-angle feedback for diffraction anomalous fine-structure spectroscopy

International Nuclear Information System (INIS)

Cross, J.O.; Elam, W.T.; Harris, V.G.; Kirkland, J.P.; Bouldin, C.E.; Sorensen, L.B.

1998-01-01

Diffraction anomalous fine-structure (DAFS) experiments measure Bragg peak intensities as continuous functions of photon energy near a core-level excitation. Measuring the integrated intensity at each energy makes the experiments prohibitively slow; however, in many cases DAFS can be collected quickly by measuring only the peak intensity at the center of the rocking curve. A piezoelectric-actuator-driven stage has been designed and tested as part of a sample-angle feedback circuit for locking onto the maximum of the rocking curve while the energy is scanned. Although software peak-tracking requires only a simple calculation of diffractometer angles, it is found that the additional hardware feedback dramatically improves the reproducibility of the data

Structural study on the gas adsorption phenomena in porous coordination polymers by synchrotron powder diffraction method

International Nuclear Information System (INIS)

Kubota, Yoshiki

2017-01-01

In situ synchrotron powder diffraction measurement of gas adsorption and crystal structure analysis for porous coordination polymers (PCPs) were performed. From the obtained accurate crystal structure in both atomic and charge density levels, not only the position and orientation of adsorbed gas molecules but also the interaction between the adsorbed gas molecule and host framework were found. The information enables us to understand the mechanism of gas adsorption phenomena and functions of PCPs. It will give us the guiding principles for the novel functional materials design. (author)

A theoretical overview on single hard diffraction

International Nuclear Information System (INIS)

Wuesthoff, M.

1996-01-01

The concept of the Pomeron structure function and its application in Single Hard Diffraction at hadron colliders and in diffractive Deep Inelastic Scattering is critically reviewed. Some alternative approaches are briefly surveyed with a focus on QCD inspired models

Powder X-ray diffraction studies of structural and kinetic aspects of polymorphism

International Nuclear Information System (INIS)

Chan, F.C.

1999-01-01

Polymorphism is a poorly understood phenomenon that is of considerable technological interest to the pharmaceutical industry. The polymorph selected can influence the bioavailability, processing and stability of the pharmaceutical dosage form. In this study structural, kinetic and thermodynamics aspects of polymorphism and polymorphic phase transformations have been examined using powder X-ray diffraction (PXRD). The compound sulphathiazole is a well-studied model in the investigation of polymorphism and crystal growth. There are five known polymorphic forms and the structure of form V was unknown until this study. The difficulty has been that it has not been possibly to prepare crystals of appropriate size and quality for single crystal diffraction. Furthermore, structure solution from powder data for organic molecules is almost impossible. Despite the challenge the structure of sulphathiazole form V have been solved ab initio from powder data using direct methods. With 16 non-hydrogen atoms in the molecule and two molecules in the asymmetric unit, this structure represents a significant advance in terms of the complexity of an organic structure solved from PXRD data. The structural data should be invaluable for rationalizing experimental observations and the development of theoretical ideas regarding polymorphism and crystal growth. The second part of the study, has examined kinetics of polymorphic phase transformations as a function of pressure combined with temperature using real-time synchrotron PXRD. The significance of pressure arises from the fact that phase transitions can be induced in pharmaceuticals during tabletting. The phase transformation behaviour of rubidium iodide (chosen as a simple test model) has been investigated as a function of isobaric pressure at ambient and elevated temperatures. The kinetics have been characterized by using the Johnson-Melil-Avrami equation. The effect of successive cycling across the transition pressure was also

Fast parallel diffractive multi-beam femtosecond laser surface micro-structuring

Energy Technology Data Exchange (ETDEWEB)

Zheng Kuang, E-mail: z.kuang@liv.ac.uk [Laser Group, Department of Engineering, University of Liverpool, Brodie Building, Liverpool L69 3GQ (United Kingdom); Dun Liu; Perrie, Walter; Edwardson, Stuart; Sharp, Martin; Fearon, Eamonn; Dearden, Geoff; Watkins, Ken [Laser Group, Department of Engineering, University of Liverpool, Brodie Building, Liverpool L69 3GQ (United Kingdom)

2009-04-15

Fast parallel femtosecond laser surface micro-structuring is demonstrated using a spatial light modulator (SLM). The Gratings and Lenses algorithm, which is simple and computationally fast, is used to calculate computer generated holograms (CGHs) producing diffractive multiple beams for the parallel processing. The results show that the finite laser bandwidth can significantly alter the intensity distribution of diffracted beams at higher angles resulting in elongated hole shapes. In addition, by synchronisation of applied CGHs and the scanning system, true 3D micro-structures are created on Ti6Al4V.

Highlighting material structure with transmission electron diffraction correlation coefficient maps

International Nuclear Information System (INIS)

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

2016-01-01

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. - Highlights: • We propose a novel technique to image the structure of polycrystalline TEM-samples. • Correlation coefficients maps highlights the evolution of the diffracting signal. • 3D views of grain boundaries are provided for nano-particles or polycrystals.

From HERA to the Tevatron: A scaling law in hard diffraction

International Nuclear Information System (INIS)

Goulianos, K.

1997-01-01

Results on hard diffraction from CDF are reviewed and compared with predictions based on the diffractive structure function of the proton measured in deep inelastic scattering at HERA. The predictions are generally larger than the measured rates by a factor of ∼ 6, suggesting a breakdown of conventional factorization. Correct predictions are obtained by scaling the rapidity gap probability distribution of the diffractive structure function to the total integrated gap probability. The scaling of the gap probability is traced back to the pomeron flux renormalization hypothesis, which was introduced to unitarize the soft diffraction amplitude

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.

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

International Nuclear Information System (INIS)

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

2012-01-01

A new algorithm is developed for reconstructing the high-resolution three-dimensional diffraction intensity function of a globular biological macromolecule from many quantum-noise-limited two-dimensional X-ray laser diffraction patterns, each for an unknown orientation. The structural resolution is expressed as a function of the incident X-ray intensity and quantities characterizing the target molecule. 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

Unitarized model of inclusive and diffractive DIS with Q2 evolution

International Nuclear Information System (INIS)

Armesto, Nestor; Salgado, Carlos A.; Tywoniuk, Konrad; Kaidalov, Alexei B.

2010-01-01

We discuss the interplay of low-x physics and QCD scaling violations by extending the unified approach describing inclusive structure functions and diffractive production in γ*p interactions proposed in previous papers to large values of Q 2 . We describe the procedure of extracting, from the nonperturbative model, initial conditions for the QCD evolution that respect unitarity. Assuming Regge factorization of the diffractive structure function, a similar procedure is proposed for the calculation of hard diffraction. The results are in good agreement with experimental data on the proton structure function F 2 and the most recent data on the reduced diffractive cross section, x P σ r D(3) . Predictions for both F 2 and F L are presented in a wide kinematical range and compared to calculations within high-energy QCD.

Reggeon and pion contributions in exclusive diffractive processes at HERA

International Nuclear Information System (INIS)

Golec-Biernat, K.; Kwiecinski, J.; Szczurek, A.

1997-01-01

The contribution of subleading f 2 , ω, a 2 and ρ reggeons to the diffractive structure function F 2 D(3) (x P , β, Q 2 )are estimated. In addition we include the pion exchange which was recently found to be responsible for the violation of the Gottfried Sum Rule. The reggeon and pion contribution lead to a violation of the factorization of the diffractive structure function. The diffractive structure function is separated into the contributions with leading proton Δ (n) F 2 D /Δ (p) F 2 D as a function ox x P in the interval 10 -2 P -1 . The effect is due to the exchange of the isovector a 2 and ρ reggeons at smaller x P and the pion exchange at x P > 10 -2 . (author). 27 refs, 4 figs

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.

Structure of amorphous selenium studied by neutron diffraction

DEFF Research Database (Denmark)

Hansen, Flemming Yssing; Knudsen, Torben Steen; Carneiro, K.

1975-01-01

Neutron diffraction measurements on amorphous selenium have been performed at 293 and 80 K. Careful analyses of the instrumental corrections were made to avoid systematic errors in the measured structure factor S (kappa) in the wave vector region 0 ? kappa ? 12 Å−1. As a result of the data...... treatment, the neutron scattering cross sections of selenium are determined to be sigmacoh = 8.4±0.1 b and sigmainc = 0.1±0.1 b. Using the fact that S (kappa) for large kappa's is determined by the short distances in the sample, a new method for extrapolation of the experimental S (kappa) until convergence....... Finally, we give a brief discussion of the different models for the structure of amorphous selenium, taking both diffraction measurements and thermodynamic considerations into account. The Journal of Chemical Physics is copyrighted by The American Institute of Physics....

Electronic diffraction tomography by Green's functions and singular values decompositions

International Nuclear Information System (INIS)

Mayer, A.

2001-01-01

An inverse scattering technique is developed to enable a three-dimensional sample reconstruction from the diffraction figures obtained for different sample orientations by electronic projection microscopy, thus performing a diffraction tomography. In its Green's-functions formulation, this technique takes account of all orders of diffraction by performing an iterative reconstruction of the wave function on the observation screen and in the sample. In a final step, these quantities enable a reconstruction of the potential-energy distribution, which is assumed real valued. The method relies on the use of singular values decomposition techniques, thus providing the best least-squares solutions and enabling a reduction of noise. The technique is applied to the analysis of a three-dimensional nanometric sample that is observed in Fresnel conditions with an electron energy of 40 eV. The algorithm turns out to provide results with a mean relative error around 3% and to be stable against random noise

Natural quasy-periodic binary structure with focusing property in near field diffraction pattern.

Science.gov (United States)

Mihailescu, Mona

2010-06-07

A naturally-inspired phase-only diffractive optical element with a circular symmetry given by a quasi-periodic structure of the phyllotaxis type is presented in this paper. It is generated starting with the characteristic parametric equations which are optimal for the golden angle interval. For some ideal geometrical parameters, the diffracted intensity distribution in near-field has a central closed ring with almost zero intensity inside. Its radius and intensity values depend on the geometry or non-binary phase distribution superposed onto the phyllotaxis geometry. Along propagation axis, the transverse diffraction patterns from the binary-phase diffractive structure exhibit a self-focusing behavior and a rotational motion.

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

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......, 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...... finite-difference time domain method and exact radiation integrals is implemented for the polarization where the electric field vector is perpendicular to the two dimentional plane of symmetry. The computational model solves the full vectorial time domain Maxwell equations with general sources...

Diffractive production in deep inelastic scattering and hadronic interactions

International Nuclear Information System (INIS)

Kaidalow, A.

1996-01-01

Diffractive processes in hadronic interactions are considered and important role of multi-Pomeron exchanges is emphasized. It is argued that in deep inelastic scattering these contributions are much less important and energy behavior of structure functions at Q 2 ≥ 1 GeV 2 is determined mostly by bare Pomeron intercept. It is shown that the model based on these ideas is in a perfect agreement with recent results from HERA. Diffractive production in DIS is discussed and theoretical predictions for the structure function of the Pomeron are compared with experimental observations. It is emphasized that both quarks and gluons in the Pomeron have hard distributions. Shadowing corrections to structure function of a nucleon are calculated and found to small in the region of x > 10 -4 . A good agreement with experimental data on the shadowing of structure functions of nuclei is obtained. Energy dependence for the cross sections of the diffractive production of vector mesons by real and virtual photons is calculated in the same approach and is found to be in an excellent agreement with experiment. (author)

Neutron diffraction structure investigations for expanded liquid selenium up to 14000C and 300 bar

International Nuclear Information System (INIS)

Edeling, M.

1980-01-01

The static structure factor of the expanded liquid Selenium is measured by means of the neutron diffraction for temperatures between 600 0 C and 1400 0 C and for pressures up to 300 bar. From the structure factors the pair distribution functions show that the bond length of the Selenium atoms is constant 2.37 A to 2.38 A for the whole concentration range. For temperatures above 1200 0 C the calculated intermolecular coordination number shows that the intermolecular interaction increases. (BHO)

X-ray diffraction

International Nuclear Information System (INIS)

Einstein, J.R.; Wei, C.H.

1982-01-01

We have been interested in structural elucidation by x-ray diffraction of compounds of biological interest. Understanding exactly how atoms are arranged in three-dimensional arrays as molecules can help explain the relationship between structure and functions. The species investigated may vary in size and shape; our recent studies included such diverse substances as antischistosomal drugs, a complex of cadmium with nucleic acid base, nitrate salts of adenine, and proteins

A procedure to obtain reliable pair distribution functions of non-crystalline materials from diffraction data

International Nuclear Information System (INIS)

Hansen, F.Y.; 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 the intensity data, and to provide measures for elimination of truncation errors without losing information about the structure. This is done through an iterative procedure, which is easy to program for computers. The applications to amorphous selenium and diatomic liquids are briefly reviewed. (Auth.)

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…

Si Nanoribbons on Ag(110) Studied by Grazing-Incidence X-Ray Diffraction, Scanning Tunneling Microscopy, and Density-Functional Theory: Evidence of a Pentamer Chain Structure.

Science.gov (United States)

Prévot, Geoffroy; Hogan, Conor; Leoni, Thomas; Bernard, Romain; Moyen, Eric; Masson, Laurence

2016-12-30

We report a combined grazing incidence x-ray diffraction (GIXD), scanning tunneling microscopy (STM), and density-functional theory (DFT) study which clearly elucidates the atomic structure of the Si nanoribbons grown on the missing-row reconstructed Ag(110) surface. Our study allows us to discriminate between the theoretical models published in the literature, including the most stable atomic configurations and those based on a missing-row reconstructed Ag(110) surface. GIXD measurements unambiguously validate the pentamer model grown on the reconstructed surface, obtained from DFT. This pentamer atomistic model accurately matches the high-resolution STM images of the Si nanoribbons adsorbed on Ag(110). Our study closes the long-debated atomic structure of the Si nanoribbons grown on Ag(110) and definitively excludes a honeycomb structure similar to that of freestanding silicene.

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.

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

International Nuclear Information System (INIS)

White, S.H.; Wiener, M.C.

1994-01-01

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

The structure of para-toluidine by X-ray and neutron diffraction

International Nuclear Information System (INIS)

Bertinotti, A.L.

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) [fr

Edge separation using diffraction anomalous fine structure

International Nuclear Information System (INIS)

Ravel, B.; Bouldin, C.E.; Renevier, H.; Hodeau, J.L.; Berar, J.F.

1999-01-01

We exploit the crystallographic sensitivity of the Diffraction Anomalous Fine-Structure (DAFS) measurement to separate the fine structure contributions of different atomic species with closely spaced resonant energies. In BaTiO 3 the Ti K edge and Ba Lm edges are separated by 281 eV, or about 8.2 Angstrom -1 ), thus severely limiting the information content of the Ti K edge signal. Using the site selectivity of DAFS we can separate the two fine structure spectra using an iterative Kramers-Kronig method, thus extending the range of the Ti K edge spectrum. This technique has application to many rare earth/transition metal compounds, including many magnetic materials of technological significance for which K and L edges overlap in energy. (au)

New results from HERA on photoproduction and diffraction, the proton structure function, deep inelastic scattering at low x, heavy flavour production, jets and searches for leptoquarks

International Nuclear Information System (INIS)

Barreiro, F.; Bhadra, S.; Lancaster, M.; Lim, J.N.; Soeldner-Rembold, S.; Straub, B.

1994-11-01

This report contains some of the papers presented by the ZEUS Collaboration at the 27th international conference on high energy physics in Glasgow (20-27 July 1994). These concern deep inelastic ep scattering at low x, photoproduction and diffraction in ep scattering, a measurement of the proton structure function and determination of the low-x gluon distribution, D * and J/Ψ production in ep scattering, multi-jet production and determination of α s in ep scattering, and the search for leptoquarks in ep collisions. (HSI)

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.

Structure analysis of liquids and disordered materials using pulsed neutron diffraction and total scattering

International Nuclear Information System (INIS)

Suzuya, Kentaro

2011-01-01

Neutron diffraction·total scattering at pulsed neutron source is a powerful method to analyze the complex structure of disordered materials: liquids, glasses, amorphous materials and disordered crystals. The basic idea of the structure of disordered materials, the fundamental diffraction theory for disordered materials, and structure analysis of disordered materials using pulsed neutron diffraction·total scattering technique (TOF method) are described in detail. In addition, the precise information of the world highest class J-PARC MLF spallation neutron source and typical J-PARC neutron total scattering instrument NOVA are also given. Recent structural modelling methods of disordered materials such like reverse Monte Carlo (RMC) simulation method is briefly described using an example of the analysis of a typical disordered material silica glass. (author)

Observation of Structure of Surfaces and Interfaces by Synchrotron X-ray Diffraction: Atomic-Scale Imaging and Time-Resolved Measurements

Science.gov (United States)

Wakabayashi, Yusuke; Shirasawa, Tetsuroh; Voegeli, Wolfgang; Takahashi, Toshio

2018-06-01

The recent developments in synchrotron optics, X-ray detectors, and data analysis algorithms have enhanced the capability of the surface X-ray diffraction technique. This technique has been used to clarify the atomic arrangement around surfaces in a non-contact and nondestructive manner. An overview of surface X-ray diffraction, from the historical development to recent topics, is presented. In the early stage of this technique, surface reconstructions of simple semiconductors or metals were studied. Currently, the surface or interface structures of complicated functional materials are examined with sub-Å resolution. As examples, the surface structure determination of organic semiconductors and of a one-dimensional structure on silicon are presented. A new frontier is time-resolved interfacial structure analysis. A recent observation of the structure and dynamics of the electric double layer of ionic liquids, and an investigation of the structural evolution in the wettability transition on a TiO2 surface that utilizes a newly designed time-resolved surface diffractometer, are presented.

Crystal structure refinement of α-Si3N4 using synchrotron radiation powder diffraction data: unbiased refinement strategy

International Nuclear Information System (INIS)

Toraya, H.

2000-01-01

The crystal structure of α-silicon nitride (Si 3 N 4 ) was refined by the Rietveld method using synchrotron radiation powder diffraction data (wavelength = 1.2 A) collected at station BL-4B2 in the photon factory. A refinement procedure that adopted a new weight function, w = 1/Y o e (Y o is the observed profile intensity and e ≅ 2), for the least-squares fitting [Toraya (1998). J. Appl. Cryst. 31, 333-343] was studied. The most reasonable structural parameters were obtained with e = 1.7. Crystal data of α-Si 3 N 4 : trigonal, P31c, a = 7.75193 (3), c = 5.61949 (4) A, V = 292.447 (3) A 3 , Z = 4; R p = 5.08, R wp = 6.50, R B = 3.36, R F = 2.26%. The following five factors are considered equally important for deriving accurate structural parameters from powder diffraction data: (i) sufficiently large sin θ/λ range of >0.8 A -1 ; (ii) adequate counting statistics; (iii) correct profile model; (iv) proper weighting on observations to give a uniform distribution of the mean weighted squared residuals; (v) high-angular-resolution powder diffraction data. (orig.)

Neutral-helium-atom diffraction from a micron-scale periodic structure: Photonic-crystal-membrane characterization

Science.gov (United States)

Nesse, Torstein; Eder, Sabrina D.; Kaltenbacher, Thomas; Grepstad, Jon Olav; Simonsen, Ingve; Holst, Bodil

2017-06-01

Surface scattering of neutral helium beams created by supersonic expansion is an established technique for measuring structural and dynamical properties of surfaces on the atomic scale. Helium beams have also been used in Fraunhofer and Fresnel diffraction experiments. Due to the short wavelength of the atom beams of typically 0.1 nm or less, Fraunhofer diffraction experiments in transmission have so far been limited to grating structures with a period (pitch) of up to 200 nm. However, larger periods are of interest for several applications, for example, for the characterization of photonic-crystal-membrane structures, where the period is typically in the micron to high submicron range. Here we present helium atom diffraction measurements of a photonic-crystal-membrane structure with a two-dimensional square lattice of 100 ×100 circular holes. The nominal period and the hole radius were 490 and 100 nm, respectively. To our knowledge this is the largest period that has been measured with helium diffraction. The helium diffraction measurements are interpreted using a model based on the helium beam characteristics. It is demonstrated how to successfully extract values from the experimental data for the average period of the grating, the hole diameter, and the width of the virtual source used to model the helium beam.

Spatiotemporal optical pulse transformation by a resonant diffraction grating

Energy Technology Data Exchange (ETDEWEB)

Golovastikov, N. V.; Bykov, D. A., E-mail: bykovd@gmail.com; Doskolovich, L. L., E-mail: leonid@smr.ru; Soifer, V. A. [Russian Academy of Sciences, Image Processing Systems Institute (Russian Federation)

2015-11-15

The diffraction of a spatiotemporal optical pulse by a resonant diffraction grating is considered. The pulse diffraction is described in terms of the signal (the spatiotemporal incident pulse envelope) passage through a linear system. An analytic approximation in the form of a rational function of two variables corresponding to the angular and spatial frequencies has been obtained for the transfer function of the system. A hyperbolic partial differential equation describing the general form of the incident pulse envelope transformation upon diffraction by a resonant diffraction grating has been derived from the transfer function. A solution of this equation has been obtained for the case of normal incidence of a pulse with a central frequency lying near the guided-mode resonance of a diffraction structure. The presented results of numerical simulations of pulse diffraction by a resonant grating show profound changes in the pulse envelope shape that closely correspond to the proposed theoretical description. The results of the paper can be applied in creating new devices for optical pulse shape transformation, in optical information processing problems, and analog optical computations.

Structural studies of WO3-TeO2 glasses by high-Q-neutron diffraction and Raman spectroscopy

International Nuclear Information System (INIS)

Khanna, A.; Kaur, A.; Krishna, P.S.R.; Shinde, A.B.

2013-01-01

Glasses from the system: xWO 3 -(100-x)TeO 2 (x=15, 20 and 25 mol %) were prepared by melt quenching technique and characterized by density, UV-visible absorption spectroscopy, Differential Scanning Calorimetry (DSC), Raman spectroscopy and high-Q neutron diffraction measurements. Glass density and glass transition temperature increased with increase in WO 3 concentration, Raman spectroscopy indicated the conversion of TeO 4 units into TeO 3 units with increase in WO 3 content. The increase in glass transition temperature with the incorporation of WO 3 was attributed to the increase in average bond strength of the glass network since the bond dissociation energy of W-O bonds (672 kJ/mol) is significantly higher than that of Te-O bonds (376 kJ/mol). UV-visible studies found a very strong optical absorption band due to W 6+ ions, just below the absorption edge. High-Q neutron diffraction measurements were performed on glasses and radial distribution function analyses revealed changes in W-O and Te-O correlations in the glass network. The findings about changes in glass structure from neutron diffraction studies were consistent with structural information obtained from Raman spectroscopy and structure-property correlations were made. (author)

Hydrogen atoms in protein structures: high-resolution X-ray diffraction structure of the DFPase

Science.gov (United States)

2013-01-01

Background Hydrogen atoms represent about half of the total number of atoms in proteins and are often involved in substrate recognition and catalysis. Unfortunately, X-ray protein crystallography at usual resolution fails to access directly their positioning, mainly because light atoms display weak contributions to diffraction. However, sub-Ångstrom diffraction data, careful modeling and a proper refinement strategy can allow the positioning of a significant part of hydrogen atoms. Results A comprehensive study on the X-ray structure of the diisopropyl-fluorophosphatase (DFPase) was performed, and the hydrogen atoms were modeled, including those of solvent molecules. This model was compared to the available neutron structure of DFPase, and differences in the protein and the active site solvation were noticed. Conclusions A further examination of the DFPase X-ray structure provides substantial evidence about the presence of an activated water molecule that may constitute an interesting piece of information as regard to the enzymatic hydrolysis mechanism. PMID:23915572

Evidence for existence of functional monoclinic phase in sodium niobate based solid solution by powder neutron diffraction

Science.gov (United States)

Mishra, S. K.; Jauhari, Mrinal; Mittal, R.; Krishna, P. S. R.; Reddy, V. R.; Chaplot, S. L.

2018-04-01

We have carried out systematic temperature-dependent neutron diffraction measurements in conjunction with dielectric spectroscopy from 6 to 300 K for sodium niobate based compounds (1-x) NaNbO3-xBaTiO3 (NNBTx). The dielectric constant is measured as a function of both temperature and frequency. It shows an anomaly at different temperatures in cooling and heating cycles and exhibits a large thermal hysteresis of ˜150 K for the composition x = 0.03. The dielectric constant is found to be dispersive in nature and suggests a relaxor ferroelectric behavior. In order to explore structural changes as a function of temperature, we analyzed the powder neutron diffraction data for the compositions x = 0.03 and 0.05. Drastic changes are observed in the powder profiles near 2θ ˜ 30.6°, 32.1°, and 34.6° in the diffraction pattern below 200 K during cooling and above 190 K in heating cycles, respectively. The disappearance of superlattice reflection and splitting in main perovskite peaks provide a signature for structural phase transition. We observed stabilization of a monoclinic phase (Cc) at low temperature. This monoclinic phase is believed to provide a flexible polarization rotation and considered to be directly linked to the high performance piezoelectricity in materials. The thermal hysteresis for composition x = 0.03 is larger than that for x = 0.05. This suggests that the addition of BaTiO3 to NaNbO3 suppresses the thermal hysteresis. It is also observed that the structural phase transition temperature decreases upon increasing the dopant concentration.

The logarithmic slope in diffractive DIS

International Nuclear Information System (INIS)

Gay Ducati, M.B.; Goncalves, V.P.; 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

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...

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...

Study of the local structure of binary surfaces by electron diffraction (XPS, LEED)

OpenAIRE

Gereová, Katarína

2006-01-01

Study of local structure of binary surface with usage of ultra-thin film of cerium deposited on a Pd (111) single-crystal surface is presented. X-ray photoelectron spectroscopy and diffraction (XPS, XPD), angle resolved UV photoemission spectroscopy (ARUPS) and low energy electron diffraction (LEED) was used for our investigations. LEED and X-ray excited photoemission intensities results represent a surface-geometrical structure. As well, mapping of ultra-violet photoelectron intensities as a...

Determination of the separate lipid and protein profile structures derived from the total membrane profile structure or isolated sarcoplasmic reticulum via x-ray and neutron diffraction

International Nuclear Information System (INIS)

Herbette, L.; Blasie, J.K.

1984-01-01

Sarcoplasmic reticulum (SR) membranes were prepared to contain biosynthetically deuterated SR phospholipids utilizing specific and general phospholipid exchange proteins (PLEP). Functional measurements and freeze fracture on SR dispersions and x-ray diffraction of hydrated oriented membrane multilayers revealed that the exchanged SR membranes were very similar to unexchanged SR membranes. Low resolution (28-A) neutron diffraction studies utilizing SR membranes exchanged with either protonated or perdeuterated SR phospholipids allowed direct determination of the lipid profile within the isolated SR membrane at two different unit cell repeat distances. These lipid profile structures were found to be highly asymmetric regarding the conformation of the fatty acid chain extents and compositional distribution of phospholipid molecules in the inner vs. outer monolayer of the SR membrane bilayer. The relatively high resolution (11-A) electron-density profile from x-ray diffraction was decomposed by utilizing the asymmetry in the number of phospholipid molecules residing in the inner vs. outer monolayer of the SR lipid bilayer as obtained from the neutron diffraction study. To our knowledge, this represents the first direct determination of a lipid bilayer profile structure within an isolated membrane system

Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data

Czech Academy of Sciences Publication Activity Database

Palatinus, Lukáš; Correa, Cinthia Antunes; Steciuk, G.; Jacob, D.; Roussel, P.; Boullay, P.; Klementová, Mariana; Gemmi, M.; Kopeček, Jaromír; Domeneghetti, C.; Cámara, F.; Petříček, Václav

2015-01-01

Roč. 71, č. 6 (2015), 740-751 ISSN 2052-5206 R&D Projects: GA MŠk(CZ) LM2011029; GA ČR GA13-25747S; GA MŠk LO1409 Grant - others:SAFMAT(XE) CZ.2.16/3.1.00/22132; FUNBIO(XE) CZ.2.16/3.1.00/21568 Keywords : XRD * structure refinement * precession electron diffraction Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.892, year: 2015

Experimental technique of stress analyses by neutron diffraction

International Nuclear Information System (INIS)

Sun, Guangai; Chen, Bo; Huang, Chaoqiang

2009-09-01

The structures and main components of neutron diffraction stress analyses spectrometer, SALSA, as well as functions and parameters of each components are presented. The technical characteristic and structure parameters of SALSA are described. Based on these aspects, the choice of gauge volume, method of positioning sample, determination of diffraction plane and measurement of zero stress do are discussed. Combined with the practical experiments, the basic experimental measurement and the related settings are introduced, including the adjustments of components, pattern scattering, data recording and checking etc. The above can be an instruction for stress analyses experiments by neutron diffraction and neutron stress spectrometer construction. (authors)

The structure of molecular liquids. Neutron diffraction and molecular dynamics simulations

International Nuclear Information System (INIS)

Bianchi, L.

2000-05-01

Neutron diffraction (ND) measurements on liquid methanol (CD 3 OD, CD 3 O(H/D), CD 3 OH) under ambient conditions were performed to obtain the distinct (intra- + inter-molecular), G dist (r) and inter-molecular, G inter (r) radial distribution functions (rdfs) for the three samples. The H/D substitution on hydroxyl-hydrogen (Ho) has been used to extract the partial distribution functions, G XHo (r) (X=C, O, and H - a methyl hydrogen) and G XX (r) at both the distinct and inter-molecular levels from the difference techniques of ND. The O-Ho bond length, which has been the subject of controversy in the past, is found purely from the distinct partial distribution function, G XHo (r) to be 0.98 ± 0.01 A. The C-H distance obtained from the distinct G XX (r) partial is 1.08 ± 0.01 A. These distances determined by fitting an intra-molecular model to the total distinct structure functions are 0.961 ± 0.001 A and 1.096 ± 0.001 A, respectively. The inter-molecular G XX (r) function, dominated by contributions from the methyl groups, apart from showing broad oscillations extending up to ∼14 A is featureless, mainly because of cancellation effects from six contributing pairs. The Ho-Ho partial pair distribution function (pdf), g HoHo (r), determined from the second order difference, shows that only one other Ho atom can be found within a mean Ho-Ho separation of 2.36 A. The average position of the O-Ho hydrogen bond determined for the first time purely from experimental inter-molecular G XHo (r) partial distribution function is found to be at 1.75 ± 0.03 A. The experimental structural results at the partial distribution level are compared with those obtained from molecular dynamics (MD) simulations performed in NVE ensemble by using both 3- and 6-site force field models for the first time in this study. The MD simulations with both the models reproduce the ND rdfs rather well. However, discrepancies begin to appear between the simulated and the experimental partial

Deep-inelastic electron-proton diffraction

International Nuclear Information System (INIS)

Dainton, J.B.

1995-11-01

Recent measurements by the H1 collaboration at HERA of the cross section for deep-inelastic electron-proton scattering in which the proton interacts with minimal energy transfer and limited 4-momentum transfer squared are presented in the form of the contribution F 2 D(3) to the proton structure function F 2 . By parametrising the cross section phenomenologically in terms of a leading effective Regge pole exchange and comparing the result with a similar parametrisation of hadronic pp physics, the proton interaction is demonstrated to be dominantly of a diffractive nature. The quantitative interpretation of the parametrisation in terms of the properties of an effective leading Regge pole exchange, the pomeron (IP), shows that there is no evidence for a 'harder' BFKL-motivated IP in such deep-inelastic proton diffraction. The total contribution of proton diffraction to deep-inelastic electron-proton scattering is measured to be ∝10% and to be rather insensitive to Bjorken-x and Q 2 . A first measurement of the partonic structure of diffractive exchange is presented. It is shown to be readily interpreted in terms of the exchange of gluons, and to suggest that the bulk of diffractive momentum transfer is carried by a leading gluon. (orig.)

Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations.

Science.gov (United States)

Rakhmatullin, Aydar; Polovov, Ilya B; Maltsev, Dmitry; Allix, Mathieu; Volkovich, Vladimir; Chukin, Andrey V; Boča, Miroslav; Bessada, Catherine

2018-02-05

The structures of several fluoroscandate compounds are presented here using a characterization approach combining powder X-ray diffraction and solid-state NMR. The structure of K 5 Sc 3 F 14 was fully determined from Rietveld refinement performed on powder X-ray diffraction data. Moreover, the local structures of NaScF 4 , Li 3 ScF 6 , KSc 2 F 7 , and Na 3 ScF 6 compounds were studied in detail from solid-state 19 F and 45 Sc NMR experiments. The 45 Sc chemical shift ranges for six- and seven-coordinated scandium environments were defined. The 19 F chemical shift ranges for bridging and terminal fluorine atoms were also determined. First-principles calculations of the 19 F and 45 Sc NMR parameters were carried out using plane-wave basis sets and periodic boundary conditions (CASTEP), and the results were compared with the experimental data. A good agreement between the calculated shielding constants and experimental chemical shifts was obtained. This demonstrates the good potential of computational methods in spectroscopic assignments of solid-state 45 Sc NMR spectroscopy.

The structural analysis of zinc borate glass by laboratory EXAFS and X-ray diffraction measurements

International Nuclear Information System (INIS)

Kajinami, Akihiko; Harada, Yasushi; Inoue, Shinsuke; Deki, Shigehito; Umesaki, Norimasa

1999-01-01

The structure of zinc borate glass has been investigated by laboratory EXAFS and X-ray diffraction measurement as preliminary investigations for the detailed study in SPring-8. The zinc borate glass was prepared in the range from 40 to 65 mol% of zinc oxide content. The X-ray diffraction was measured by horizontal θ-θ goniometer with 60 kV and 300 mA output of Mo target. The EXAFS of zinc borate glass was measured by laboratory EXAFS system with 20 kV, 100 mA output of Mo target for the K absorption edge of zinc atom. From the X-ray diffraction and the EXAFS measurements, it is found that the zinc ion is surrounded by four oxygen atoms and formed a tetrahedral structure whose (Zn-O) distance is about 2 A and that the structure is unchanged with the zinc oxide content. The diffraction data show that the neighboring structure of boron atom transforms from BO 4 tetrahedra to BO 3 tetragonal planar structure with increasing of the zinc oxide content. (author)

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

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....

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.

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

International Nuclear Information System (INIS)

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

Structural investigation of semi-conductor nanostructures by x-ray diffraction

International Nuclear Information System (INIS)

Stangl, J.

2003-01-01

Full text: Semiconductor nanostructures present a topic of increasing interest due to their potential for new device concepts, as well as from a scientific point of view. In structures with dimensions smaller than the DeBroglie wavelength of electrons or holes, quantum confinement effects determine the electronic and optical properties. For the understanding of such structures, their structural investigation, i.e., the determination of size, shape, chemical composition and strain state is mandatory. X-ray diffraction is a powerful technique for this purpose. In particular, the strain fields within nanostructures as well as in the surrounding matrix can be determined with high precision. Using synchrotron radiation sources, also the distribution of chemical composition within objects with typically several nm height and 10 to 100 nm width can be established. With x-ray diffraction, the non-destructive investigation of uncapped and buried structures is possible. The latter is important, as for applications buried structures are needed, and during capping the structural properties may change considerably. Here, we will focus on so-called self-assembled nanostructures, which form during the deposition of different semiconductors on top of each other. In contrast to structures etched after growth of planar layers, self organized islands or wires are virtually defect-free and hence promising for applications. Different scattering techniques sensitive to shape and/or composition and strain will be discussed. (author)

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...... gradients along the sample by recording diffraction patterns at different positions. In addition, compositional variations were found also within single nanowires in X-ray energy dispersive spectroscopy measurements....

A structural investigation into the compaction behavior of pharmaceutical composites using powder X-ray diffraction and total scattering analysis.

Science.gov (United States)

Moore, Michael D; Steinbach, Alison M; Buckner, Ira S; Wildfong, Peter L D

2009-11-01

To use advanced powder X-ray diffraction (PXRD) to characterize the structure of anhydrous theophylline following compaction, alone, and as part of a binary mixture with either alpha-lactose monohydrate or microcrystalline cellulose. Compacts formed from (1) pure theophylline and (2) each type of binary mixture were analyzed intact using PXRD. A novel mathematical technique was used to accurately separate multi-component diffraction patterns. The pair distribution function (PDF) of isolated theophylline diffraction data was employed to assess structural differences induced by consolidation and evaluated by principal components analysis (PCA). Changes induced in PXRD patterns by increasing compaction pressure were amplified by the PDF. Simulated data suggest PDF dampening is attributable to molecular deviations from average crystalline position. Samples compacted at different pressures were identified and differentiated using PCA. Samples compacted at common pressures exhibited similar inter-atomic correlations, where excipient concentration factored in the analyses involving lactose. Practical real-space structural analysis of PXRD data by PDF was accomplished for intact, compacted crystalline drug with and without excipient. PCA was used to compare multiple PDFs and successfully differentiated pattern changes consistent with compaction-induced disordering of theophylline as a single component and in the presence of another material.

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

Diffractive production and hadron structure

International Nuclear Information System (INIS)

Nussinov, S.; Szwed, J.

1979-01-01

Analysis of diffractive production on nuclei implied cross sections of the diffractively produced system on nucleons which are smaller than the corresponding projectile nucleon cross sections. A natural explanation for this feature is provided in the Good-Walker coherent production formalism. A specific realization of the Good-Walker formalism stated in terms of quarks and connecting electric flux tubes and some ensuing consequences are also discussed briefly. (Auth.)

New structural studies of liquid crystal by reflectivity and resonant X-ray diffraction

International Nuclear Information System (INIS)

Fernandes, P.

2007-04-01

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 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 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

Precise structural analysis of methane hydrate by neutron diffraction

International Nuclear Information System (INIS)

Igawa, Naoki; Hoshikawa, Akinori; Ishii, Yoshinobu

2006-01-01

Methane hydrate has attracted great interest as an energy resource to replace natural gas since this material is deposited in the seafloor and the deposits are estimated to exceed those of natural gas. Understanding the physical proprieties, such as the temperature dependence of the crystal structure, helps to specify the optimum environmental temperature and pressure during drilling, transport, and storage of methane hydrate. Clathrate hydrates consisted of encaging atomic and/or molecular species as a guest and host water formed by a hydrogen bonding. Although many studies on the clathrate hydrate including methane hydrate were reported, no detailed crystallographic property has yet been cleared. We focused on the motion of methane in the clathrate hydrate by the neutron diffraction. The crystal structure of the methane hydrate was analyzed by the applying the combination of the Rietveld refinement and the maximum entropy method (MEM) to neutron powder diffraction. Temperature dependence of the scattering-length density distribution maps revealed that the motion of methane molecules differs between the shapes of dodecahedron and tetrakaidecahedron. (author)

The magnetic structure of GdNi2B2C investigated by neutron powder diffraction

International Nuclear Information System (INIS)

Barcza, A.; Rotter, M.; Doerr, M.; Beuneu, B.

2005-01-01

Full text: The group of ReT 2 B 2 C (Re=rare earth, T=transition metal) shows a very interesting interplay between magnetism and superconductivity due to the rare earth metals. In this work the magnetism of GdNi 2 B 2 C was studied with neutron diffraction. Previous investigations with x-ray diffraction methods have determined the crystal structure as a body centered tetragonal structure (I 4/mmm). Hot neutrons were used for the diffraction experiment, because the absorption cross section of Gd is significantly smaller for short wavelengths. The investigated compound orders magnetically at TN=19.5 K, and so the experiment was carried out at two temperatures, namely 30 K and 2.2 K. The results show a incommensurate spin structure with a propagation vector of (0.55 0 0). To confirm this results additional simulations of the spin structure were done based on the Standard Model of rare earth magnetism. A neutron diffraction pattern was calculated using the McPhase program package and is compared to the experimental data. (author)

Solving complex and disordered surface structures with electron diffraction

International Nuclear Information System (INIS)

Van Hove, M.A.

1987-10-01

The past of surface structure determination with low-energy electron diffraction (LEED) will be briefly reviewed, setting the stage for a discussion of recent and future developments. The aim of these developments is to solve complex and disordered surface structures. Some efficient solutions to the theoretical and experimental problems will be presented. Since the theoretical problems dominate, the emphasis will be on theoretical approaches to the calculation of the multiple scattering of electrons through complex and disordered surfaces. 49 refs., 13 figs., 1 tab

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

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 convergence. (auteur)

Diffractive optics and nanophotonics resolution below the diffraction limit

CERN Document Server

Minin, Igor

2016-01-01

In this book the authors present several examples of techniques used to overcome the Abby diffraction limit using flat and 3D diffractive optical elements, photonic crystal lenses, photonic jets, and surface plasmon diffractive optics. The structures discussed can be used in the microwave and THz range and also as scaled models for optical frequencies. Such nano-optical microlenses can be integrated, for example, into existing semiconductor heterostructure platforms for next-generation optoelectronic applications. Chapter 1 considers flat diffractive lenses and innovative 3D radiating structures including a conical millimeter-wave Fresnel zone plate (FZP) lens proposed for subwavelength focusing. In chapter 2 the subwavelength focusing properties of diffractive photonic crystal lenses are considered and it is shown that at least three different types of photonic crystal lens are possible.  With the aim of achieving subwavelength focusing, in chapter 3 an alternative mechanism to produce photonic jets at Tera...

Modification of medium-range order in silica glass by ball-milling: real- and reciprocal-space structural correlations for the first sharp diffraction peak

International Nuclear Information System (INIS)

Mukai, Akira; Kohara, Shinji; Uchino, Takashi

2007-01-01

We have carried out high-energy x-ray diffraction measurements on mechanically milled silica glass. It has been found that the first sharp diffraction peak (FSDP) in the structure factor S(Q) of silica glass appreciably decreases in intensity as a result of mechanical milling, whereas the observed features of the other peaks in S(Q) almost remain unchanged. The corresponding real-space correlation function of the milled samples shows a marked decrease in intensity at r∼5 A. This gives an experimental manifestation that the dominant real-space structural correlation pertaining to the FSDP occurs at r∼5 A

Modification of medium-range order in silica glass by ball-milling: real- and reciprocal-space structural correlations for the first sharp diffraction peak

Energy Technology Data Exchange (ETDEWEB)

Mukai, Akira [Department of Chemistry, Kobe University, Kobe 657-8501 (Japan); Kohara, Shinji [SPring-8, Japan Synchrotron Radiation Research Institute, Sayo, Hyogo 679-5198 (Japan); Uchino, Takashi [Department of Chemistry, Kobe University, Kobe 657-8501 (Japan)

2007-11-14

We have carried out high-energy x-ray diffraction measurements on mechanically milled silica glass. It has been found that the first sharp diffraction peak (FSDP) in the structure factor S(Q) of silica glass appreciably decreases in intensity as a result of mechanical milling, whereas the observed features of the other peaks in S(Q) almost remain unchanged. The corresponding real-space correlation function of the milled samples shows a marked decrease in intensity at r{approx}5 A. This gives an experimental manifestation that the dominant real-space structural correlation pertaining to the FSDP occurs at r{approx}5 A.

Strain, size and composition of InAs quantum sticks, embedded in InP, determined via X-ray anomalous diffraction and diffraction anomalous fine structure in grazing incidence

International Nuclear Information System (INIS)

Letoublon, A.; Favre-Nicolin, V.; Renevier, H.; Proietti, M.G.; Monat, C.; Gendry, M.; Marty, O.; Priester, C.

2005-01-01

We report on the study of strain, size and composition of small-size encapsulated semiconductor nanostructures. We show that the partial structure factor of As atoms in InAs stick-like nanostructures (quantum sticks), embedded in InP, can be directly extracted from grazing incidence anomalous X-ray diffraction maps at the As K-edge. We have recovered the average height and strain of the islands and determined their composition. The average height of the quantum sticks (QSs), as deduced from the width of the structure factor profile is 2.54 nm. The InAs out of plane deformation, relative to InP, is equal to 6.1%. Fixed-Q anomalous diffraction spectra, measured at the As K-edge, in grazing incidence provide clear evidence of pure InAs QSs. This is confirmed by the analysis of the diffraction anomalous fine structure (DAFS) that also gives a direct way to recover the strain accomodation inside the quantum sticks. Finite difference method calculations reproduce well the diffraction data. Chemical mixing at interfaces is at most 1 ML. This paper shows that ultimate application of anomalous diffraction and DAFS together with reciprocal space maps is a powerful method to sudy the structural properties of nanostructures

Atomic structure of large angle grain boundaries determined by quantitative X-ray diffraction techniques

International Nuclear Information System (INIS)

Fitzsimmons, M.R.; Sass, S.L.

1988-01-01

Quantitative X-ray diffraction techniques have been used to determine the atomic structure of the Σ = 5 and 13 [001] twist boundaries in Au with a resolution of 0.09 Angstrom or better. The reciprocal lattices of these boundaries were mapped out using synchrotron radiation. The atomic structures were obtained by testing model structures against the intensity observations with a chi square analysis. The boundary structure were modeled using polyhedra, including octahedra, special configurations of tetrahedra and Archimedian anti-prisms, interwoven together by the boundary symmetry. The results of this work point to the possibility of obtaining general rules for grain boundary structure based on X-ray diffraction observations that give the atomic positions with high resolution

X-ray diffraction and X-ray standing-wave study of the lead stearate film structure

Energy Technology Data Exchange (ETDEWEB)

Blagov, A. E.; Dyakova, Yu. A.; Kovalchuk, M. V.; Kohn, V. G.; Marchenkova, M. A.; Pisarevskiy, Yu. V.; Prosekov, P. A., E-mail: prosekov@crys.ras.ru [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

2016-05-15

A new approach to the study of the structural quality of crystals is proposed. It is based on the use of X-ray standing-wave method without measuring secondary processes and considers the multiwave interaction of diffraction reflections corresponding to different harmonics of the same crystallographic reflection. A theory of multiwave X-ray diffraction is developed to calculate the rocking curves in the X-ray diffraction scheme under consideration for a long-period quasi-one-dimensional crystal. This phase-sensitive method is used to study the structure of a multilayer lead stearate film on a silicon substrate. Some specific structural features are revealed for the surface layer of the thin film, which are most likely due to the tilt of the upper layer molecules with respect to the external normal to the film surface.

Diffraction by disordered polycrystalline fibers

International Nuclear Information System (INIS)

Stroud, W.J.; Millane, R.P.

1995-01-01

X-ray diffraction patterns from some polycrystalline fibers show that the constituent microcrystallites are disordered. The relationship between the crystal structure and the diffracted intensities is then quite complicated and depends on the precise kind and degree of disorder present. The effects of disorder on diffracted intensities must be included in structure determinations using diffraction data from such specimens. Theory and algorithms are developed here that allow the full diffraction pattern to be calculated for a disordered polycrystalline fiber made up of helical molecules. The model accommodates various kinds of disorder and includes the effects of finite crystallite size and cylindrical averaging of the diffracted intensities from a fiber. Simulations using these methods show how different kinds, or components, of disorder produce particular diffraction effects. General properties of disordered arrays of helical molecules and their effects on diffraction patterns are described. Implications for structure determination are discussed. (orig.)

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...

Structural studies of disordered materials using high-energy x-ray diffraction from ambient to extreme conditions

Energy Technology Data Exchange (ETDEWEB)

Kohara, Shinji [Japan Synchrotron Radiation Research Institute (SPring-8/JASRI), 1-1-1 Kouto, Sayo, Hyogo 679-5198 (Japan); Itou, Masayoshi [Japan Synchrotron Radiation Research Institute (SPring-8/JASRI), 1-1-1 Kouto, Sayo, Hyogo 679-5198 (Japan); Suzuya, Kentaro [Japan Atomic Energy Agency (J-PARC/JAEA), Tokai, Naka, Ibaraki 319-1195 (Japan); Inamura, Yasuhiro [Japan Atomic Energy Agency (J-PARC/JAEA), Tokai, Naka, Ibaraki 319-1195 (Japan); Sakurai, Yoshiharu [Japan Synchrotron Radiation Research Institute (SPring-8/JASRI), 1-1-1 Kouto, Sayo, Hyogo 679-5198 (Japan); Ohishi, Yasuo [Japan Synchrotron Radiation Research Institute (SPring-8/JASRI), 1-1-1 Kouto, Sayo, Hyogo 679-5198 (Japan); Takata, Masaki [Japan Synchrotron Radiation Research Institute (SPring-8/JASRI), 1-1-1 Kouto, Sayo, Hyogo 679-5198 (Japan)

2007-12-19

High-energy x-rays from a synchrotron radiation source allow us to obtain high-quality diffraction data for disordered materials from ambient to extreme conditions, which is necessary for revealing the detailed structures of glass, liquid and amorphous materials. We introduced high-energy x-ray diffraction beamlines and a dedicated diffractometer for glass, liquid and amorphous materials at SPring-8 and report the recent developments of ancillary equipment. Furthermore, the structures of liquid and amorphous materials determined from the high-energy x-ray diffraction data obtained at SPring-8 are discussed.

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.

Synthesis of hydroxyapatite and structural refinement by X-ray diffraction

International Nuclear Information System (INIS)

Araujo, Jorge Correa de

2007-01-01

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)

Tolerance analysis on diffraction efficiency and polychromatic integral diffraction efficiency for harmonic diffractive optics

Science.gov (United States)

Shan, Mao

2016-10-01

In this dissertation, the mathematical model of effect of manufacturing errors including microstructure relative height error and relative width error on diffraction efficiency for the harmonic diffractive optical elements (HDEs) is set up. According to the expression of the phase delay and diffraction efficiency of the HDEs, the expression of diffraction efficiency of refraction and diffractive optical element with the microstructure height and periodic width errors in fabrication process is presented in this paper. Furthermore, the effect of manufacturing errors on diffraction efficiency for the harmonic diffractive optical elements is studied, and diffraction efficiency change is analyzed as the relative microstructure height-error in the same and in the opposite sign as well as relative width-error in the same and in the opposite sign. Example including infrared wavelength with materials GE has been discussed in this paper. Two kinds of manufacturing errors applied in 3.7 4.3um middle infrared and 8.7-11.5um far infrared optical system which results in diffraction efficiency and PIDE of HDEs are studied. The analysis results can be used for manufacturing error control in micro-structure height and periodic width. Results can be used for HDEs processing.

Elucidating structural order and disorder phenomena in mullite-type Al4B2O9 by automated electron diffraction tomography

International Nuclear Information System (INIS)

Zhao, Haishuang; Krysiak, Yaşar; Hoffmann, Kristin; Barton, Bastian; Molina-Luna, Leopoldo; Neder, Reinhard B.; Kleebe, Hans-Joachim; Gesing, Thorsten M.; Schneider, Hartmut; Fischer, Reinhard X.

2017-01-01

The crystal structure and disorder phenomena of Al 4 B 2 O 9 , an aluminum borate from the mullite-type family, were studied using automated diffraction tomography (ADT), a recently established method for collection and analysis of electron diffraction data. Al 4 B 2 O 9 , prepared by sol-gel approach, crystallizes in the monoclinic space group C2/m. The ab initio structure determination based on three-dimensional electron diffraction data from single ordered crystals reveals that edge-connected AlO 6 octahedra expanding along the b axis constitute the backbone. The ordered structure (A) was confirmed by TEM and HAADF-STEM images. Furthermore, disordered crystals with diffuse scattering along the b axis are observed. Analysis of the modulation pattern implies a mean superstructure (AAB) with a threefold b axis, where B corresponds to an A layer shifted by ½a and ½c. Diffraction patterns simulated for the AAB sequence including additional stacking disorder are in good agreement with experimental electron diffraction patterns. - Graphical abstract: Crystal structure and disorder phenomena of B-rich Al 4 B 2 O 9 studied by automated electron diffraction tomography (ADT) and described by diffraction simulation using DISCUS. - Highlights: • Ab-initio structure solution by electron diffraction from single nanocrystals. • Detected modulation corresponding mainly to three-fold superstructure. • Diffuse diffraction streaks caused by stacking faults in disordered crystals. • Observed streaks explained by simulated electron diffraction patterns.

The structure of liquid water by polarized neutron diffraction and reverse Monte Carlo modelling.

Science.gov (United States)

Temleitner, László; Pusztai, László; Schweika, Werner

2007-08-22

The coherent static structure factor of water has been investigated by polarized neutron diffraction. Polarization analysis allows us to separate the huge incoherent scattering background from hydrogen and to obtain high quality data of the coherent scattering from four different mixtures of liquid H(2)O and D(2)O. The information obtained by the variation of the scattering contrast confines the configurational space of water and is used by the reverse Monte Carlo technique to model the total structure factors. Structural characteristics have been calculated directly from the resulting sets of particle coordinates. Consistency with existing partial pair correlation functions, derived without the application of polarized neutrons, was checked by incorporating them into our reverse Monte Carlo calculations. We also performed Monte Carlo simulations of a hard sphere system, which provides an accurate estimate of the information content of the measured data. It is shown that the present combination of polarized neutron scattering and reverse Monte Carlo structural modelling is a promising approach towards a detailed understanding of the microscopic structure of water.

Crystal structure solution of hydrides containing natEu from neutron powder diffraction data

International Nuclear Information System (INIS)

Kohlmann, H.

1999-01-01

Complete text of publication follows. The location of hydrogen in crystal structures of metal hydrides usually requires neutron diffraction data. Some elements, however, show excessively high absorption cross sections, σ a , for neutrons, thus making this technique seemingly impractical. Therefore no complete, refined crystal structure data of europium hydrides (σ a ( nat Eu) = .4530 barns at λ = 179.8 pm [1]) have been reported so far. It is shown that the absorption can be reduced to a value reasonable for neutron diffraction experiments by taking advantage of the wavelength dependence of σ a combined with the use of annular samples at advanced diffractometers. Neutron powder diffraction data on several nat Eu containing deuterides suitable for the ab initio crystal structure solution and refinement have been taken at D20 and D4 (ILL, Grenoble). The crystal chemistry of these europium hydrides, among them the two new compounds EuMg 2 H 6 and EuMgH 4 [2], is discussed. (author) [1] V.F. Sears, Neutron News 1992, 3, 26-37.; [2] H. Kohlmann, F. Gingl, T. Hansen, K. Yvon, Angew. Chem. Int. Ed. Eng. 1999, 38, accepted

Analysis of optical vortices with suppressed sidelobes using modified Bessel-like function and trapezoid annulus modulation structures.

Science.gov (United States)

Guo, Jian; Wei, Zhongchao; Liu, Yuebo; Huang, Aili

2015-02-01

Two amplitude modulation methods, including modified Bessel-like function modulation structure and trapezoid annulus structure, for suppressing sidelobes of optical vortices are studied. In the former approach, we propose that the order of the Bessel-like function can be an additional parameter to modulate diffraction patterns of optical vortices motivated by the idea of conventional annulus structures. Furthermore, new Bessel-like modulation functions are introduced to solve the problem of low diffraction efficiency of the original one. Trapezoid annulus structure is proposed as a compromise structure between the modified Bessel-like modulation structure and the conventional annulus one, and has advantages of both. It is demonstrated that these two approaches can achieve high-quality optical vortices with suppressed sidelobes effectively, and the relative structures behave as more flexible and applicable structures for producing optical vortices with large coverage of topological charges, which suggests great potential in simplifying the structure designing procedure. These reliable and generalized structures for generating high-quality optical vortices will help to promote the development of future optical communication and optical manipulation significantly.

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.

Neutron diffraction studies of glasses

International Nuclear Information System (INIS)

Wright, A.C.

1987-01-01

A survey is given of the application of neutron diffraction to structural studies of oxide and halide glasses. As with crystalline materials, neutron and X-ray diffraction are the major structural probes for glasses and other amorphous solids, particularly in respect of intermediate range order. The glasses discussed mostly have structures which are dominated by a network in which the bonding is predominantly covalent. The examples discussed demonstrate the power of the neutron diffraction technique in the investigation of the structures of inorganic glasses. The best modern diffraction experiments are capable of providing accurate data with high real space resolution, which if used correctly, are an extremely fine filter for the various structural models proposed in the literature. 42 refs

Structural characterisation of 1- and 2-dimensional transition metal polymers using powder neutron diffraction

International Nuclear Information System (INIS)

James, M.

1999-01-01

Powder neutron diffraction provides an alternate technique for the structural study of transition metal polymers and finds utility over standard X-ray methods in two significant ways. Firstly, due to a different instrument geometry, preferred orientation effects are removed from the system. The second advantage gained by utilising neutrons is that H atoms in the sample contribute much more to the nuclear scattering of the diffraction profile - allowing their atomic position to be accurately determined. In X-ray diffraction studies, where H atoms typically account for only ∼3-5% of the scattering from the sample, it is essentially impossible to refine their position in the molecular structure. The structures of several transition metal polymers have been determined using neutrons from the HIFAR reactor at ANSTO and the Powder Diffractometers HRPD and MRPD, along with Rietveld refinement methods. The 1-dimensional polymer dibromobis(thiazole)nickel(II) illustrated in the paper is characteristic of these types of systems which are comprised of transition metal centres bridged by halogen atoms with pendant amine side groups

Structure solution from powder neutron and x-ray diffraction data: getting the best of both worlds

International Nuclear Information System (INIS)

Hunter, B.A.

2000-01-01

Full text: Powder diffraction methods have traditionally been used in three main areas: phase identification and quantification, lattice parameter determination and structure refinement. Until recently structure solution has been the almost exclusive domain of single crystal diffraction methods, predominantly using x-rays. The increasing use of synchrotron and neutron sources, and the unrelenting advances in computing hardware and software means that powder methods are challenging single crystal methods as a practical method for structure solution, especially when single crystal method can not be applied. It is known that structural refinements from a known starting structure using combined X-ray and neutron data sets are capable of providing highly accurate structures. Likewise, using combined x-ray and neutron powder diffraction data in the structure solution process should also be a powerful technique, although to date no one is pursuing this methodology. This paper present examples of solutions to the problem. Namely we are using high resolution powder X-ray and neutron methods to solve the structures of molecular materials and minerals, then refining the structures using both sets of data. In this way we exploit the advantages of both methods while minimising the disadvantages. We present our solution for a small amino acid structure, a metalorganic and a mineral structure

A global analysis of inclusive diffractive cross sections at HERA

International Nuclear Information System (INIS)

Royon, C.; Schoeffel, L.; Sapeta, S.; Peschanski, R.; Sauvan, E.

2006-10-01

We describe the most recent data on the diffractive structure functions from the H1 and ZEUS Collaborations at HERA using four models. First, a Pomeron Structure Function (PSF) model, in which the Pomeron is considered as an object with parton distribution functions. Then, the Bartels Ellis Kowalski Wuesthoff (BEKW) approach is discussed, assuming the simplest perturbative description of the Pomeron using a two-gluon ladder. A third approach, the Bialas Peschanski (BP) model, based on the dipole formalism is then described. Finally, we discuss the Golec-Biernat-Wuesthoff (GBW) saturation model which takes into account saturation effects. The best description of all available measurements can be achieved with either the PSF based model or the BEKW approach. In particular, the BEKW prediction allows to include the highest β measurements, which are dominated by higher twists effects and provide an efficient and compact parametrisation of the diffractive cross section. The two other models also give a good description of cross section measurements at small x with a small number of parameters. The comparison of all predictions allows us to identify interesting differences in the behaviour of the effective pomeron intercept and in the shape of the longitudinal component of the diffractive structure functions. In this last part, we present some features that can be discriminated by new experimental measurements, completing the HERA program. (authors)

A global analysis of inclusive diffractive cross sections at HERA

Energy Technology Data Exchange (ETDEWEB)

Royon, C.; Schoeffel, L. [Service de Physique des Particules, CE-Saclay, F-91191 Gif-sur-Yvette Cedex (France); Sapeta, S. [M. Smoluchowski Institue of Physics Jagellonian University Reymonta 4, 30-059 Krakow (Poland); Peschanski, R. [Service de Physique Theorique, CE-Saclay, F-91191 Gif-sur-Yvette Cedex (France); Sauvan, E. [CPPM, IN2P3-CNRS et Universitie de la Mediterranee, F-13288 Marseille Cedex 09 (France)

2006-10-15

We describe the most recent data on the diffractive structure functions from the H1 and ZEUS Collaborations at HERA using four models. First, a Pomeron Structure Function (PSF) model, in which the Pomeron is considered as an object with parton distribution functions. Then, the Bartels Ellis Kowalski Wuesthoff (BEKW) approach is discussed, assuming the simplest perturbative description of the Pomeron using a two-gluon ladder. A third approach, the Bialas Peschanski (BP) model, based on the dipole formalism is then described. Finally, we discuss the Golec-Biernat-Wuesthoff (GBW) saturation model which takes into account saturation effects. The best description of all available measurements can be achieved with either the PSF based model or the BEKW approach. In particular, the BEKW prediction allows to include the highest {beta} measurements, which are dominated by higher twists effects and provide an efficient and compact parametrisation of the diffractive cross section. The two other models also give a good description of cross section measurements at small x with a small number of parameters. The comparison of all predictions allows us to identify interesting differences in the behaviour of the effective pomeron intercept and in the shape of the longitudinal component of the diffractive structure functions. In this last part, we present some features that can be discriminated by new experimental measurements, completing the HERA program. (authors)

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. Copyright © 2016 Elsevier B.V. All rights reserved.

Crystal structure of core streptavidin determined from multi-wavelength anomalous diffraction of synchrotron radiation

International Nuclear Information System (INIS)

Hendrickson, W.A.; Paehler, A.; Smith, J.L.; Satow, Y.; Merritt, E.A.; Phizackerley, R.P.

1989-01-01

A three-dimensional crystal structure of the biotin-binding core of streptavidin has been determined at 3.1-angstrom resolution. The structure was analyzed from diffraction data measured at three wavelengths from a single crystal of the selenobiotinyl complex with streptavidin. Streptavidin is a tetramer with subunits arrayed in D 2 symmetry. Each protomer is an 8-stranded β-barrel with simple up-down topology. Biotin molecules are bound at one end of each barrel. This study demonstrates the effectiveness of multi-wavelength anomalous diffraction (MAD) procedures for macromolecular crystallography and provides a basis for detailed study of biotin-avidin interactions

Detailed Analysis of Amplitude and Slope Diffraction Coefficients for knife-edge structure in S-UTD-CH Model

Directory of Open Access Journals (Sweden)

Eray Arik

2017-03-01

Full Text Available In urban, rural and indoor applications, diffraction mechanism is very important to predict the field strength and calculate the coverage accurately. The diffraction mechanism takes place on NLOS (non-line-of-sight cases like rooftop, vertex, corner, edge and sharp surfaces. S-UTD-CH model computes three type of electromagnetic wave incidence such as direct, reflected and diffracted waves, respectively. As obstacles in diffraction geometry are in the same or closer height, contribution of the diffraction mechanism is dominant. To predict the diffracted fields accurately, amplitude and slope diffraction coefficients and the derivative of these coefficients have to be taken correctly. In this paper, all the derivations about diffraction coefficients are made for knife edge type structures and extensive simulations are performed in order to analyze the amplitude and diffraction coefficients. In plane angle diffraction, contributions of amplitude and slope diffraction coefficient are maxima.

Study of quartz-glass using Roentgen- and neutron-diffraction

International Nuclear Information System (INIS)

Sikkenk, P.J.

1988-08-01

An X-ray diffraction measurement, with wavelength 0.0711 nm, is made of a vitreous silica to kappa of 200nm -1 . (faculty of materials science) A second X-ray diffraction measurement has been executed (National Laboratory Oak Ridge). For this research we also used neutron diffraction measurement (IRI), with wavelength 0.085 nm of a vitreous silica to kappa of 132 nm -1 . The intermolecular scattering functions derived from the X-ray measurements and neutron measurements by omitting the intramolecular scattering contribution. A theoretical model for the structure of vitreous silica is used, derived from a mixture of Si en SiO-4 units. The partial scattering functions i-S-i---S-i is determined with help of the model and the intermolecular X-ray scattering functions and intermolecular neutron scattering functions and intermolecular neutron scatteirng functions. The fouriertransform of the partial scattering function i-S-i---S-i leads to the partial radial correlation function. When this partial radial correlation function is compared to a correlation function directly obtained by the intermolecular scattering function, a considerable increase of the resolution is observed in the partial correlation function if r > 0.29 nm and r < 0.45 nm. (author). 16 refs.; 30 figs.; 9 tabs

Colour-singlet exchange and tests of models of diffractive DIS

International Nuclear Information System (INIS)

Williams, J.C.

2000-03-01

Diffractive deep-inelastic scattering events observed at the HERA electron-proton collider are interpreted as an interaction involving a virtual photon scattering off a colour-singlet state within the proton. Models which attempt to describe the colour-singlet exchanged in diffractive interactions range from the purely phenomenological Donnachie-Landshoff form factor approach to the QCD-motivated gluon-exchange models and the scalar-pomeron model. It is important to find ways to test these models. In this thesis colour-singlet exchange models of diffractive DIS are compared with cross section and structure function data from the H1 detector. H1 select diffractive data by requiring there to be a large angle between the forward proton direction and any other significant detector activity. This pseudo-rapidity gap cut extracts colour-singlet exchange events from the standard DIS data sample. For a wide range of the parameter space covered by the HERA experiments, however, the pseudo-rapidity gap cuts restrict the final-state phase space available for diffractive scattering. One consequence is that pseudo-rapidity gap cuts can be used to select diffractive events in which the colour-singlet only couples to off-shell partons. To leading order in the strong coupling constant, the diffractive final state consists of a quark-antiquark pair. Higher-order events include diffractive production of quark-antiquark-gluon states. In the region where pseudo-rapidity gap cuts restrict the accessible phase space, the cuts reject low transverse momentum quark-antiquark diffractive events. Pseudo-rapidity gap data selection cuts also allow selection of an enhanced 3-jet data sample. The structure function and transverse momentum distribution data can be described by either a two-gluon model or by the Donnachie-Landshoff model, both models requiring a significant contribution from quark-antiquark-gluon diffractive final states to fit the full kinematic range of the diffractive data

Structure and thermal expansion of Ca9Gd(VO4)7: A combined powder-diffraction and dilatometric study of a Czochralski-grown crystal

Science.gov (United States)

Paszkowicz, Wojciech; Shekhovtsov, Alexei; Kosmyna, Miron; Loiko, Pavel; Vilejshikova, Elena; Minikayev, Roman; Romanowski, Przemysław; Wierzchowski, Wojciech; Wieteska, Krzysztof; Paulmann, Carsten; Bryleva, Ekaterina; Belikov, Konstantin; Fitch, Andrew

2017-11-01

Materials of the Ca9RE(VO4)7 (CRVO) formula (RE = rare earth) and whitlockite-related structures are considered for applications in optoelectronics, e.g., in white-light emitting diodes and lasers. In the CRVO structure, the RE atoms are known to share the site occupation with Ca atoms at two or three among four Ca sites, with partial occupancy values depending on the choice of the RE atom. In this work, the structure and quality of a Czochralski-grown crystal of this family, Ca9Gd(VO4)7 (CGVO), are studied using X-ray diffraction methods. The room-temperature structure is refined using the powder diffraction data collected at a high-resolution synchrotron beamline ID22 (ESRF, Grenoble); for comparison purposes, a laboratory diffraction pattern was collected and analyzed, as well. The site occupancies are discussed on the basis of comparison with literature data of isostructural synthetic crystals of the CRVO series. The results confirm the previously reported site-occupation scheme and indicate a tendency of the CGVO compound to adopt a Gd-deficient composition. Moreover, the thermal expansion coefficient is determined for CGVO as a function of temperature in the 302-1023 K range using laboratory diffraction data. Additionally, for CGVO and six other single crystals of the same family, thermal expansion is studied in the 298-473 K range, using the dilatometric data. The magnitude and anisotropy of thermal expansion, being of importance for laser applications, are discussed for these materials.

Neutron diffraction analysis of the structure of rod photoreceptor membranes in intact retinas

Energy Technology Data Exchange (ETDEWEB)

Yaeger, M; Schoenborn, B; Engelman, D; Moore, P; Stryer, L

1980-01-01

Neutron diffraction data have been collected from samples containing ten dark-adapted Rana catesbiana bullfrog retinas in 100, 80, 60, 40, and 30% D/sub 2/O Ringer's solution using a step-scanning Soller slit diffractometer. Diffraction was also recorded from retinas equilibrated in D/sub 2/O solutions with varying osmolarity. Rocking curve experiments demonstrated that the rods are disoriented in a cylindrically symmetrical fashion. Structure factor amplitudes were obtained using semi-automated curve-fitting procedures, and phases were obtained by interpreting the D/sub 2/O-H/sub 2/O and osmotic Patterson maps. In D/sub 2/O Ringer's solution the first four structure factors are -353 +- 25, 246 +- 19, 434 +- 13 and 383 +- 19. Neutron scattering density profiles were calculated to 75 A resolution using these structure factors. These neutron diffraction data are consistent with the view that the lipid bilayer is a major structural motif of the rod outer segment disc membrane. Neutron Fourier syntheses in different mixtures of D/sub 2/O and H/sub 2/O indicate that the intradisc and extradisc spaces are predominantly aqueous, consistent with the increase in the intradisc and extradisc volumes as the Ringer's solution is made more hypotomic. In isotonic Ringer's solution, the thicknesses of the intradisc and extradisc spaces are about 36 A and 160 A, respectively, and the center-to-center separation between the 50 A thick lipid bilayer is 88 A.

Electron diffraction from carbon nanotubes

International Nuclear Information System (INIS)

Qin, L-C

2006-01-01

The properties of a carbon nanotube are dependent on its atomic structure. The atomic structure of a carbon nanotube can be defined by specifying its chiral indices (u, v), that specify its perimeter vector (chiral vector), with which the diameter and helicity are also determined. The fine electron beam available in a modern transmission electron microscope (TEM) offers a unique probe to reveal the atomic structure of individual nanotubes. This review covers two aspects related to the use of the electron probe in the TEM for the study of carbon nanotubes: (a) to understand the electron diffraction phenomena for inter-pretation of the electron diffraction patterns of carbon nanotubes and (b) to obtain the chiral indices (u, v), of the carbon nanotubes from the electron diffraction patterns. For a nanotube of a given structure, the electron scattering amplitude from the carbon nanotube is first described analytically in closed form using the helical diffraction theory. From a known structure as given by the chiral indices (u, v), its electron diffraction pattern can be calculated and understood. The reverse problem, i.e. assignment of the chiral indices from an electron diffraction pattern of a carbon nanotube, is approached from the relationship between the electron scattering intensity distribution and the chiral indices (u, v). We show that electron diffraction patterns can provide an accurate and unambiguous assignment of the chiral indices of carbon nanotubes. The chiral indices (u, v) can be read indiscriminately with a high accuracy from the intensity distribution on the principal layer lines in an electron diffraction pattern. The symmetry properties of electron diffraction from carbon nanotubes and the electron diffraction from deformed carbon nanotubes are also discussed in detail. It is shown that 2mm symmetry is always preserved for single-walled carbon nanotubes, but it can break down for multiwalled carbon nanotubes under some special circumstances

Structure of amorphous GeSe{sub 9} by neutron diffraction and first-principles molecular dynamics: Impact of trajectory sampling and size effects

Energy Technology Data Exchange (ETDEWEB)

Le Roux, Sébastien; Massobrio, Carlo [Institut de Physique et de Chimie des Matériaux de Strasbourg, 23 rue du Loess, BP 43, F-67034 Strasbourg Cedex 2 (France); Bouzid, Assil [Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland); Kim, Kye Yeop; Han, Seungwu [Department of Materials Science and Engineering, Seoul National University, Seoul 151-744 (Korea, Republic of); Zeidler, Anita; Salmon, Philip S. [Department of Physics, University of Bath, Bath BA2 7AY (United Kingdom)

2016-08-28

The structure of glassy GeSe{sub 9} 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 Se{sub n} chains that are cross-linked by Ge(Se{sub 4}){sub 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 GeSe{sub 2}-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.

Dihydroxycoumarin Schiff base synthesis and structure determination from powder diffraction data

Czech Academy of Sciences Publication Activity Database

Rohlíček, Jan; Ketata, I.; Ben Ayed, T.; Ben Hassen, R.

2013-01-01

Roč. 1051, NOV (2013), s. 280-284 ISSN 0022-2860 Grant - others:AV ČR(CZ) AP0701 Program:Akademická prémie - Praemium Academiae Institutional support: RVO:68378271 Keywords : powder diffraction * structure solution * Schiff base * dihydroxycoumarine Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.599, year: 2013

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.

Functional coordination polymers and MOFs from reactions of the lanthanides and barium with azole ligands. Synthesis and characterization with a focus on structure determination from X-ray powder diffraction data

International Nuclear Information System (INIS)

Rybak, Jens-Christoph

2012-01-01

This thesis deals with the synthesis and characterization of coordination polymers and MOFs of the lanthanides and barium with different azolic N-heterocycles. A total of 18 new organic-inorganic hybrid materials, as well as a series of co-doped compounds is presented. Besides the structural characterization of these materials from X-ray diffraction powder data, the focus of the investigations is on the thermal and photoluminescence spectroscopic properties. The lanthanides La - Lu, except Eu and Pm, can be reacted with 1H-1,2,3-triazole to give the series of the isotypic dense 3D-MOFs 3 ∞ [Ln(Tz * ) 3 ]. Investigation of the photoluminescence properties of these compounds reveals a broad range of different luminescence phenomena, including the first observation of an intrinsic inner-filter effect of the Ln 3+ -ions. The structure of this isotypic series of compounds was solved and refined from X-ray powder diffraction data. A 2D-polymorph of these compounds 2 ∞ [Ln(Tz * ) 3 ], is observed for Ln = Sm, Tb and was characterized by single crystal data. The reaction of Eu with 1H-benzotriazole yields the 1D-coordination polymer 1 ∞ [Eu(Btz) 2 (BtzH) 2 ], which is the first example of a divalent rare earth benzotriazolate. Analysis of the thermal properties reveals the transformation to the 3D-MOF 3 ∞ [Eu(Btz) 2 ] at higher temperatures. The structure of this material was also solved from X-ray powder diffraction data. Investigation of the photoluminescence properties of the co-doped compounds 3 ∞ [Ba 1-x Eu x (Im) 2 ], which were obtained from reaction of the salt-like hydrides BaH 2 and EuH 2 with imidazole, show that the synthesis of luminescent MOF materials by co-doping of non-luminescent networks with luminescence centers is possible. The structure of these materials was solved from X-ray powder diffraction data of the undoped compound 3 ∞ [BaEu(Im) 2 ]. Structural characterization of materials from X-ray powder diffraction data is an important aspect

Fusion bonding of Si wafers investigated by x ray diffraction

DEFF Research Database (Denmark)

Weichel, Steen; Grey, Francois; Rasmussen, Kurt

2000-01-01

The interface structure of bonded Si(001) wafers with twist angle 6.5 degrees is studied as a function of annealing temperature. An ordered structure is observed in x-ray diffraction by monitoring a satellite reflection due to the periodic modulation near the interface, which results from...

On the Use of Dynamical Diffraction Theory To Refine Crystal Structure from Electron Diffraction Data: Application to KLa5O5(VO4)2, a Material with Promising Luminescent Properties.

Science.gov (United States)

Colmont, Marie; Palatinus, Lukas; Huvé, Marielle; Kabbour, Houria; Saitzek, Sébastien; Djelal, Nora; Roussel, Pascal

2016-03-07

A new lanthanum oxide, KLa5O5(VO4)2, was synthesized using a flux growth technique that involved solid-state reaction under an air atmosphere at 900 °C. The crystal structure was solved and refined using an innovative approach recently established and based on three-dimensional (3D) electron diffraction data, using precession of the electron beam and then validated against Rietveld refinement and denisty functional theory (DFT) calculations. It crystallizes in a monoclinic unit cell with space group C2/m and has unit cell parameters of a = 20.2282(14) Å, b = 5.8639(4) Å, c = 12.6060(9) Å, and β = 117.64(1)°. Its structure is built on Cresnel-like two-dimensional (2D) units (La5O5) of 4*3 (OLa4) tetrahedra, which run parallel to (001) plane, being surrounded by isolated VO4 tetrahedra. Four isolated vanadate groups create channels that host K(+) ions. Substitution of K(+) cations by another alkali metal is possible, going from lithium to rubidium. Li substitution led to a similar phase with a primitive monoclinic unit cell. A complementary selected area electron diffraction (SAED) study highlighted diffuse streaks associated with stacking faults observed on high-resolution electron microscopy (HREM) images of the lithium compound. Finally, preliminary catalytic tests for ethanol oxidation are reported, as well as luminescence evidence. This paper also describes how solid-state chemists can take advantages of recent progresses in electron crystallography, assisted by DFT calculations and powder X-ray diffraction (PXRD) refinements, to propose new structural types with potential applications to the physicist community.

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

Energy Technology Data Exchange (ETDEWEB)

Itoh, Keiji, E-mail: itoh@okayama-u.ac.jp [Graduate School of Education, Okayama University, Tsushima-naka, Okayama 700-8530 (Japan); Research Reactor Institute, Kyoto University, Kumatori, Osaka 590-0494 (Japan)

2017-02-15

Pulsed neutron diffraction and synchrotron X-ray diffraction measurements were performed on Se{sub 100-x}Te{sub x} 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 Se{sub 60}Te{sub 40} 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 Se{sub n} 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. - Graphical abstract: Coordination environment in Se{sub 60}Te{sub 40} glass.

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....

Encapsulation process for diffraction gratings.

Science.gov (United States)

Ratzsch, Stephan; Kley, Ernst-Bernhard; Tünnermann, Andreas; Szeghalmi, Adriana

2015-07-13

Encapsulation of grating structures facilitates an improvement of the optical functionality and/or adds mechanical stability to the fragile structure. Here, we introduce novel encapsulation process of nanoscale patterns based on atomic layer deposition and micro structuring. The overall size of the encapsulated structured surface area is only restricted by the size of the available microstructuring and coating devices; thus, overcoming inherent limitations of existing bonding processes concerning cleanliness, roughness, and curvature of the components. Finally, the process is demonstrated for a transmission grating. The encapsulated grating has 97.5% transmission efficiency in the -1st diffraction order for TM-polarized light, and is being limited by the experimental grating parameters as confirmed by rigorous coupled wave analysis.

Determination of three-dimensional interfacial strain - A novel method of probing interface structure with X-ray Bragg-surface diffraction

International Nuclear Information System (INIS)

Sun, W.-C.; Chu, C.-H.; Chang, H.-C.; Wu, B.-K.; Chen, Y.-R.; Cheng, C.-W.; Chiu, M.-S.; Shen, Y.-C.; Wu, H.-H.; Hung, Y.-S.; Chang, S.-L.; Hong, M.-H.; Tang, M.-T.; Stetsko, Yu.P.

2007-01-01

A new X-ray diffraction technique is developed to probe structural variations at the interfaces between epitaxy thin films and single-crystal substrates. The technique utilizes three-wave Bragg-surface diffraction, where a symmetric Bragg reflection and an asymmetric surface reflection are involved. The propagation of the latter along the interfaces conveys structural information about the interfacial region between the substrate and epi-layers. The sample systems of Au/GaAs(001) are subject to the three-wave diffraction investigation using synchrotron radiation. The GaAs three-wave Bragg-surface diffractions (006)/(11-bar3) and (006)/(1-bar1-bar3), are employed. The images of the surface diffracted waves are recorded with an image plate. The obtained images show relative positions of diffraction spots near the image of the interfacial boundary, which give the variation of lattice constant along the surface normal and in-plane directions. With the aid of grazing-incidence diffraction, three-dimensional mapping of strain field at the interfaces is possible. Details about this diffraction technique and the analysis procedures are discussed

Structural investigation of water-acetonitrile mixtures: An ab initio, molecular dynamics and X-ray diffraction study

International Nuclear Information System (INIS)

Bako, Imre; Megyes, Tuende; Palinkas, Gabor

2005-01-01

In this work, we present a study on water-acetonitrile (AN) mixtures by molecular dynamics ab initio and X-ray diffraction techniques. Comparison of the experimental total G(r) functions of the mixtures with the results of molecular dynamics simulation shows an overall good agreement. The properties of hydrogen bonded clusters (water clusters, and water-AN clusters) in these mixtures have been determined. Two different types of AN-water dimers were identified by ab initio quantum chemical calculation. One of these structures proved to be a true H-bonded dimer and the other a dipole bound dimer

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)

The use of neutron scattering to determine the functional structure of glycoside hydrolase.

Science.gov (United States)

Nakamura, Akihiko; Ishida, Takuya; Samejima, Masahiro; Igarashi, Kiyohiko

2016-10-01

Neutron diffraction provides different information from X-ray diffraction, because neutrons are scattered by atomic nuclei, whereas X-rays are scattered by electrons. One of the key advantages of neutron crystallography is the ability to visualize hydrogen and deuterium atoms, making it possible to observe the protonation state of amino acid residues, hydrogen bonds, networks of water molecules and proton relay pathways in enzymes. But, because of technical difficulties, less than 100 enzyme structures have been evaluated by neutron crystallography to date. In this review, we discuss the advantages and disadvantages of neutron crystallography as a tool to investigate the functional structure of glycoside hydrolases, with some examples. Copyright © 2016 Elsevier Ltd. All rights reserved.

Neutron powder diffraction study of nuclear and magnetic structures of oxidized and reduced YBa2Fe3O8+w

International Nuclear Information System (INIS)

Karen, P.; Kjekshus, A.; Huang, Q.; Karen, V.L.; Lynn, J.W.; Rosov, N.; Natali Sora, I.; Santoro, A.

2003-01-01

YBa 2 Fe 3 O 8+w has been investigated by neutron powder diffraction as function of temperature and oxygen nonstoichiometry close to the limits of the homogeneity range, -0.24 0) in the structural layers of Y, or by creating oxygen vacancies (w 2 Cu 3 O 6+w' upon oxidation. The effects of nonstoichiometry on these related crystal structures are discussed in terms of bond-valence sums. The cooperative magnetic structure for all compositions is based on a larger cell related to the nuclear cell by the transformation matrix (11-bar0/110/002), having orthorhombic symmetry when the nuclear structure is tetragonal and monoclinic symmetry when the nuclear structure is orthorhombic. The iron moments are coupled antiferromagnetically in all three directions, the Neel temperature is almost constant as a function of w (T N ∼660 K), and so is also the low-temperature saturation moment μ AF ∼4.0μ B

Diffraction. Single crystal, magnetic

International Nuclear Information System (INIS)

Heger, G.

1999-01-01

The analysis of crystal structure and magnetic ordering is usually based on diffraction phenomena caused by the interaction of matter with X-rays, neutrons, or electrons. Complementary information is achieved due to the different character of X-rays, neutrons and electrons, and hence their different interactions with matter and further practical aspects. 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. (K.A.)

Molecular structure of tetramethylgermane from gas electron diffraction

Science.gov (United States)

Csákvári, Éva; Rozsondai, Béla; Hargittai, István

1991-05-01

The molecular structure of Ge(CH 3) 4 has been determined from gas-phase electron diffraction augmented by a normal coordinate analysis. Assuming tetrahedral symmetry for the germanium bond configuration, the following structural parameters are found: rg(GeC) = 1.958 ± 0.004 Å, rg(CH) = 1.111 ± 0.003 Å and ∠(GeCH) = 110.7 ± 0.2° ( R=4.0%). The methyl torsional barrier V 0 is estimated to be 1.3 kJ mol -1 on the basis of an effective angle of torsion 23.0 ± 1.5°, from the staggered form, yielded directly by the analysis. The GeC bond length of Ge(CH 3) 4 is the same, within experimental error, as that of Ge(C 6H 5) 4 and is in agreement with the prediction of a modified Schomaker-Stevenson relationship.

Analysis of the diffraction peaks in the ZrCr2 system

International Nuclear Information System (INIS)

Quiroga, A.A.; Esquivel, M.R.

2009-01-01

In this work, the crystalline structures of Cr and Zr are characterized by X-ray Diffraction (XRD). The diffraction peaks are simulated using a numerical convolution of the Gauss and Lorentz functions. The simulation of the model is verified using empirical measurements of the diffraction peaks. From these results, the microstructure parameters of Zr and Cr are obtained: crystallite size (d) and strain (s). The advances obtained are used in the design of the synthesis of AB 2 intermetallics applied to thermal compression of hydrogen (Tch). (author)

Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations.

Science.gov (United States)

Taddei, Marco; Tiana, Davide; Casati, Nicola; van Bokhoven, Jeroen A; Smit, Berend; Ranocchiari, Marco

2017-01-04

The use of mixed-linker metal-organic frameworks (MIXMOFs) is one of the most effective strategies to modulate the physical-chemical properties of MOFs without affecting the overall crystal structure. In many instances, MIXMOFs have been recognized as solid solutions, with random distribution of ligands, in agreement with the empirical rule known as Vegard's law. In this work, we have undertaken a study combining high-resolution powder X-ray diffraction (HR-PXRD) and density functional theory (DFT) calculations with the aim of understanding the reasons why UiO-66-based amino- and bromo-functionalized MIXMOFs (MIXUiO-66) undergo cell expansion obeying Vegard's law and how this behaviour is related to their physical-chemical properties. DFT calculations predict that the unit cell in amino-functionalized UiO-66 experiences only minor expansion as a result of steric effects, whereas major modification to the electronic features of the framework leads to weaker metal-linker interaction and consequently to the loss of stability at higher degrees of functionalization. For bromo-functionalized UiO-66, steric repulsion due to the size of bromine yields a large cell expansion, but the electronic features remain very similar to pristine UiO-66, preserving the stability of the framework upon functionalization. MIXUiO-66 obtained by either direct synthesis or by post-synthetic exchange shows Vegard-like behaviour, suggesting that both preparation methods yield solid solutions, but the thermal stability and the textural properties of the post-synthetic exchanged materials do not display a clear dependence on the chemical composition, as observed for the MOFs obtained by direct synthesis.

Novel radio-frequency gun structures for ultrafast relativistic electron diffraction.

Science.gov (United States)

Musumeci, P; Faillace, L; Fukasawa, A; Moody, J T; O'Shea, B; Rosenzweig, J B; Scoby, C M

2009-08-01

Radio-frequency (RF) photoinjector-based relativistic ultrafast electron diffraction (UED) is a promising new technique that has the potential to probe structural changes at the atomic scale with sub-100 fs temporal resolution in a single shot. We analyze the limitations on the temporal and spatial resolution of this technique considering the operating parameters of a standard 1.6 cell RF gun (which is the RF photoinjector used for the first experimental tests of relativistic UED at Stanford Linear Accelerator Center; University of California, Los Angeles; Brookhaven National Laboratory), and study the possibility of employing novel RF structures to circumvent some of these limits.

Nano structured materials studied by coherent X-ray diffraction

International Nuclear Information System (INIS)

Gulden, Johannes

2013-03-01

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

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

On the combination of molecular replacement and single-wavelength anomalous diffraction phasing for automated structure determination

International Nuclear Information System (INIS)

Panjikar, Santosh; Parthasarathy, Venkataraman; Lamzin, Victor S.; Weiss, Manfred S.; Tucker, Paul A.

2009-01-01

The combination of molecular replacement and single-wavelength anomalous diffraction improves the performance of automated structure determination with Auto-Rickshaw. A combination of molecular replacement and single-wavelength anomalous diffraction phasing has been incorporated into the automated structure-determination platform Auto-Rickshaw. The complete MRSAD procedure includes molecular replacement, model refinement, experimental phasing, phase improvement and automated model building. The improvement over the standard SAD or MR approaches is illustrated by ten test cases taken from the JCSG diffraction data-set database. Poor MR or SAD phases with phase errors larger than 70° can be improved using the described procedure and a large fraction of the model can be determined in a purely automatic manner from X-ray data extending to better than 2.6 Å resolution

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.

2016-01-01

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. PMID:27491952

Crystal structure determination from powder diffraction data of the coumarin vanillin chalcone

Czech Academy of Sciences Publication Activity Database

Ghouili, A.; Rohlíček, Jan; Ayed, T.B.; Hassen, R.B.

2014-01-01

Roč. 29, č. 4 (2014), s. 361-365 ISSN 0885-7156 Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : chalcone * absorption spectra * powder diffraction * crystal structure determination * coumarin derivatives Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.636, year: 2014

Liquid structure of vanadium tetrachloride from neutron diffraction study

International Nuclear Information System (INIS)

Gopala Rao, R.V.; Satpathy, B.M.

1982-01-01

Assuming the separation of the intermolecular scattering function into the radial and angular parts and using Egelstaff et al's orientational model for tetrachlorides, the structure of liquid vanadium tetrachloride has been studied. It has been observed that such a separation is approximate for this liquid and the introduction of a third correction term is required to account for the molecular structure function. The chlorine-chlorine partial structure and effective angle-averaged intermolecular chlorine-chlorine potential in the liquid has been evaluated. Without taking the third correction term, introduced to generate theoretically the molecular structure function, the centre structure function has been obtained in an approximate way from the experimentally observed molecular structure function and from it the centre radial distribution function, centre direct correlation function and the angle-averaged vanadium-vanadium effective potential has been evaluated. (author)

Diffractive heavy quark production in AA collisions at the LHC at NLO

Science.gov (United States)

Machado, M. M.; Ducati, M. B. Gay; Machado, M. V. T.

2011-07-01

The single and double diffractive cross sections for heavy quarks production are evaluated at NLO accuracy for hadronic and heavy ion collisions at the LHC. Diffractive charm and bottom production is the main subject of this work, providing predictions for CaCa, PbPb and pPb collisions. The hard diffraction formalism is considered using the Ingelman-Schlein model where a recent parametrization for the Pomeron structure function (DPDF) is applied. Absorptive corrections are taken into account as well. The diffractive ratios are estimated and theoretical uncertainties are discussed. Comparison with competing production channels is also presented.

Neutron diffraction studies on structural and magnetic properties of RE2NiGe3 (RE=La, Ce)

International Nuclear Information System (INIS)

Kalsi, Deepti; Rayaprol, S.; Siruguri, V.; Peter, Sebastian C.

2014-01-01

We report the crystallographic properties of RE 2 NiGe 3 (RE=La, Ce) synthesized by arc melting. Rietveld refinement on the powder neutron diffraction (ND) data suggest both compounds are isostructural and crystallize in the non-centrosymmetric Er 2 RhSi 3 type structure having hexagonal space group P6 ¯ 2c. In the crystal structure of RE 2 NiGe 3 , two dimensional arrangements of nickel and germanium atoms lead to the formation of hexagonal layers with rare earth atoms sandwiched between them. Magnetic susceptibility measurements performed in low fields exhibit antiferromagnetic ordering in cerium compound around (T o =) 3.2 K. Neutron diffraction measurements at 2.8 K (i.e., at Tdiffraction lines nor indicate the appearance of any new diffraction lines in the Q-range of 0.47–7.34 Å −1 , thus ruling out any long-range magnetic order. - Graphical abstract: The compounds La 2 NiGe 3 and Ce 2 NiGe 3 crystallize in the Er 2 RhSi 3 type. Magnetic susceptibility show antiferromagnetic ordering for Ce 2 NiGe 3 at 3.2 K and neutron diffraction confirms the absence of long range ordering. - Highlights: RE 2 NiGe 3 (RE=La, Ce) crystallize in the ordered superstructure of the AlB 2 type. Magnetic susceptibility measurements exhibit antiferromagnetic ordering in Ce 2 NiGe 3 . Structure and magnetism of RE 2 NiGe 3 (RE=La, Ce) are studied by neutron diffraction

The analysis of powder diffraction data

International Nuclear Information System (INIS)

David, W.I.F.; Harrison, W.T.A.

1986-01-01

The paper reviews neutron powder diffraction data analysis, with emphasis on the structural aspects of powder diffraction and the future possibilities afforded by the latest generation of very high resolution neutron and x-ray powder diffractometers. Traditional x-ray powder diffraction techniques are outlined. Structural studies by powder diffraction are discussed with respect to the Rietveld method, and a case study in the Rietveld refinement method and developments of the Rietveld method are described. Finally studies using high resolution powder diffraction at the Spallation Neutron Source, ISIS at the Rutherford Appleton Laboratory are summarized. (U.K.)

High-energy X-ray diffraction studies of short- and intermediate-range structure in oxide glasses

International Nuclear Information System (INIS)

Suzuya, Kentaro

2002-01-01

The feature of high-energy X-ray diffraction method is explained. The oxide glasses studies by using BL04B2, high-energy X-ray diffraction beam line of SPring-8, and the random system materials by high-energy monochromatic X-ray diffraction are introduced. An advantage of third generation synchrotron radiation is summarized. On SPring-8, the high-energy X-ray diffraction experiments of random system are carried out by BL04B2 and BL14B1 beam line. BL04B2 can select Si (111)(E=37.8 keV, λ=0.033 nm) and Si(220)(E=61.7 keV, λ=0.020 nm) as Si monochromator. The intermediate-range structure of (MgO) x (P 2 O 5 ) 1-x glass ,MgP 2 O 6 glass, B 2 O 3 glass, SiO 2 and GeO 2 are explained in detail. The future and application of high-energy X-ray diffraction are stated. (S.Y.)

Diffraction dissociation

International Nuclear Information System (INIS)

Abarbanel, H.

1972-01-01

An attempt is made to analyse the present theoretical situation in the field of diffraction scattering. Two not yet fully answered questions related with a typical diffraction process AB→CD, namely: what is the structure of the transition matrix elements, and what is the structure of the exchange mechanism responsible for the scattering, are formulated and various proposals for answers are reviewed. Interesting general statement that the products (-1)sup(J)P, where J and P are respectively spin and parity, is conserved at each vertex has been discussed. The exchange mechanism in diffractive scattering has been considered using the language of the complex J-plane as the most appropriate. The known facts about the exchange mechanism are recalled and several routs to way out are proposed. The idea to consider the moving pole and associated branch points as like a particle and the associated two and many particle unitarity cuts is described in more details. (S.B.)

The structure and function of glutamate receptors: Mg2+ block to X-ray diffraction.

Science.gov (United States)

Mayer, Mark L

2017-01-01

Experiments on the action of glutamate on mammalian and amphibian nervous systems started back in the 1950s but decades passed before it became widely accepted that glutamate was the major excitatory neurotransmitter in the CNS. The pace of research greatly accelerated in the 1980s when selective ligands that identified glutamate receptor subtypes became widely available, and voltage clamp techniques, coupled with rapid perfusion, began to resolve the unique functional properties of what cloning subsequently revealed to be a large family of receptors with numerous subtypes. More recently the power of X-ray crystallography and cryo-EM has been applied to the study of glutamate receptors, revealing their atomic structures, and the conformational changes that underlie their gating. In this review I summarize the history of this field, viewed through the lens of a career in which I spent 3 decades working on the structure and function of glutamate receptor ion channels. This article is part of the Special Issue entitled 'Ionotropic glutamate receptors'. Published by Elsevier Ltd.

Elucidating structural order and disorder phenomena in mullite-type Al{sub 4}B{sub 2}O{sub 9} by automated electron diffraction tomography

Energy Technology Data Exchange (ETDEWEB)

Zhao, Haishuang; Krysiak, Yaşar [Institute of Inorganic Chemistry and Analytical Chemistry, Jakob-Welder-Weg 11, Johannes Gutenberg-University Mainz, 55128 Mainz (Germany); Hoffmann, Kristin [Crystallography, Department of Geosciences, Klagenfurter Str. 2, GEO, University of Bremen, 28359 Bremen (Germany); Institute of Inorganic Chemistry and Crystallography, Leobener Str. NW2, University of Bremen, 28359 Bremen (Germany); Barton, Bastian [Institute of Inorganic Chemistry and Analytical Chemistry, Jakob-Welder-Weg 11, Johannes Gutenberg-University Mainz, 55128 Mainz (Germany); Molina-Luna, Leopoldo [Department of Materials and Geoscience, Technische Universität Darmstadt, Petersenstr. 23, 64287 Darmstadt (Germany); Neder, Reinhard B. [Department of Physics, Lehrstuhl für Kristallographie und Strukturphysik, Friedrich-Alexander University Erlangen-Nürnberg, Staudtstr.3, 91058 Erlangen (Germany); Kleebe, Hans-Joachim [Department of Materials and Geoscience, Technische Universität Darmstadt, Petersenstr. 23, 64287 Darmstadt (Germany); Gesing, Thorsten M. [Institute of Inorganic Chemistry and Crystallography, Leobener Str. NW2, University of Bremen, 28359 Bremen (Germany); MAPEX Center for Materials and Processes, Bibliothekstr.1, University of Bremen, 28359 Bremen (Germany); Schneider, Hartmut [Crystallography, Department of Geosciences, Klagenfurter Str. 2, GEO, University of Bremen, 28359 Bremen (Germany); Fischer, Reinhard X. [Crystallography, Department of Geosciences, Klagenfurter Str. 2, GEO, University of Bremen, 28359 Bremen (Germany); MAPEX Center for Materials and Processes, Bibliothekstr.1, University of Bremen, 28359 Bremen (Germany); and others

2017-05-15

The crystal structure and disorder phenomena of Al{sub 4}B{sub 2}O{sub 9}, an aluminum borate from the mullite-type family, were studied using automated diffraction tomography (ADT), a recently established method for collection and analysis of electron diffraction data. Al{sub 4}B{sub 2}O{sub 9}, prepared by sol-gel approach, crystallizes in the monoclinic space group C2/m. The ab initio structure determination based on three-dimensional electron diffraction data from single ordered crystals reveals that edge-connected AlO{sub 6} octahedra expanding along the b axis constitute the backbone. The ordered structure (A) was confirmed by TEM and HAADF-STEM images. Furthermore, disordered crystals with diffuse scattering along the b axis are observed. Analysis of the modulation pattern implies a mean superstructure (AAB) with a threefold b axis, where B corresponds to an A layer shifted by ½a and ½c. Diffraction patterns simulated for the AAB sequence including additional stacking disorder are in good agreement with experimental electron diffraction patterns. - Graphical abstract: Crystal structure and disorder phenomena of B-rich Al{sub 4}B{sub 2}O{sub 9} studied by automated electron diffraction tomography (ADT) and described by diffraction simulation using DISCUS. - Highlights: • Ab-initio structure solution by electron diffraction from single nanocrystals. • Detected modulation corresponding mainly to three-fold superstructure. • Diffuse diffraction streaks caused by stacking faults in disordered crystals. • Observed streaks explained by simulated electron diffraction patterns.

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.

Structure and morphology of mythimna pupa under diffraction enhanced imaging

International Nuclear Information System (INIS)

Huang Wanxia; Yuan Qingxi; Zhu Peiping; Wang Junyue; Liu Yijin; Chen Bo; Shu Hang; Hu Tiandou; Wu Ziyu; Ge Siqin

2007-01-01

As a technique of X-ray phase contrast imaging, the diffraction enhanced imaging (DEI) attracts much interest due to its high resolution and contrast. The top images of DEI were used to study the growth of a complete metamorphic mythimna in the period of pupa. Clear images about the pupa structure were obtained. The entire growth process of the pupa was observed, including the evolvement of part of organs and tissues from larva to imago. (authors)

Grazing incidence x-ray diffraction at free-standing nanoscale islands: fine structure of diffuse scattering

International Nuclear Information System (INIS)

Grigoriev, D; Hanke, M; Schmidbauer, M; Schaefer, P; Konovalov, O; Koehler, R

2003-01-01

We have investigated the x-ray intensity distribution around 220 reciprocal lattice point in case of grazing incidence diffraction at SiGe nanoscale free-standing islands grown on Si(001) substrate by LPE. Experiments and computer simulations based on the distorted wave Born approximation utilizing the results of elasticity theory obtained by FEM modelling have been carried out. The data reveal fine structure in the distribution of scattered radiation with well-pronounced maxima and complicated fringe pattern. Explanation of the observed diffraction phenomena in their relation to structure and morphology of the island is given. An optimal island model including its shape, size and Ge spatial distribution was elaborated

Diffractive optics for industrial and commercial applications

Energy Technology Data Exchange (ETDEWEB)

Turunen, J. [Joensuu Univ. (Finland); Wyrowski, F. [eds.] [Jena Univ. (Germany)

1997-12-31

The following topics were dealt with: diffractive optics, diffraction gratings, optical system design with diffractive optics, continuous-relief diffractive lenses and microlens arrays, diffractive bifocal intraocular lenses, diffractive laser resonators, diffractive optics for semiconductor lasers, diffractive elements for optical image processing, photorefractive crystals in optical measurement systems, subwavelenth-structured elements, security applications, diffractive optics for solar cells, holographic microlithography. 999 refs.

Structure determination of Ga As (110) p (1 x 1) - Sb using scanned-energy photoelectron diffraction

International Nuclear Information System (INIS)

Ascolani, H.; Asensio, M.C.; Fritzsche, W.

1996-01-01

Photoelectron diffraction (PD) in the scanned-energy mode has proven to be a powerfull tool for structural determination of the first few surface layers. The scanned-energy mode involves the measurement of the intensity of photoelectrons emitted from a core level as a function of the incident photon energy for different emission directions. The atom specificity of PD allows the investigation of the local structure of adsorbed atoms without interference of the substrate. In addition, if a measurable chemical shift exists, this technique is also able to discriminate between atoms of the same species adsorbed in inequivalent sites. The Ga As (110) p (1x1)-Sb (1 ML) surface represents a prototype system to study atom adsorption on III-V semiconductors. The epitaxial continued layer structure (ECLS) is generally accepted as the geometry corresponding to this surface, although some authors have claimed that the p 3 model forms a stable geometry equivalent to the ECLS, and that it provides an equally good description of their experimental results. So far, the conclusions about the atomic structure of this surface had been derived on the basis of indirect methods. This work exploits to the utmost the possibilities of analysis offered by the scanned-energy PD technique, namely, chemical shift analysis and direct inversion. The energy spectrum of Sb-4d photoelectrons emitted from the Ga As (110)-p (1x1) Sb surface has two chemically-shifted components. We have inverted the scanned-energy photoelectron diffraction data corresponding to these two components to obtain the positions of the Ga and As atoms which are nearest neighbors of two inequivalent Sb atoms. Our results contradict various models proposed for this surface and are consistent only with the ECLS. For a more detailed atomic structure determination, the best fit between experiment and multiple-scattering calculations was determined by a trial-and-error procedure. (author)

Studying magnetic structure of Bi doped Co2MnO4 cubic spinel by neutron diffraction

International Nuclear Information System (INIS)

Rajeevan, N.E.; Kaushik, S.D.; Kumar, Ravi

2016-01-01

In present work, we studied effect of Bi doped spinel Bi x Co 2-x MnO 4 (x = 0, 0.05, 0.10, 0.15 and 0.20) samples on their crystal as well as magnetic structure by employing neutron diffraction of wavelength 1.48 A using focusing crystal diffractometer of UGC-DAECSR Mumbai Centre at Dhruva, Trombay, Mumbai, India. The analysis of the neutron diffraction using Fullprof program reveals that crystal structure due to Bi doping remains intact and all the samples have been formed in the cubic spinel structure with Fd3m (space group no. 227). The lattice parameter shows the positive thermal expansion upon Bi doping across the temperature range. In order to understand the implication on the spin structure and magnetism in the detail, temperature dependent neutron diffraction study is carried out on some of the samples (x = 0, 0.1) in the series. The ND pattern of x = 0.1 at 2.9K is shown. The experimental finding in terms of modified magnetic structure upon Bi doping are discussed which are understood in terms of variation in the ferroelectric properties, bond lengths and their effect on the CoO 6 polyhedra. Furthermore, Bi substitution in Co 2 MnO 4 spinel brings in the balance of structural distortion, which affects both ferrimagnetism and ferroelectricity

ATLAS - analysis of time-of-flight diffraction data from liquid and amorphous samples

International Nuclear Information System (INIS)

Soper, A.K.; Howells, W.S.; Hannon, A.C.

1989-05-01

The purpose of this manual is to describe a package of data analysis routines which have been developed at the Rutherford Appleton Laboratory for the analysis of time-of-flight diffraction data from liquids, gases, and amorphous materials. There is no fundamental barrier to diffraction data being accurately analysed to structure factor or even pair correlation function within a very short time of the completion of the experiment. Section 1 describes the time-of-flight neutron diffraction experiment and looks at diffraction theory. Section 2 indicates the steps in data analysis of time-of-flight diffraction data and Section 3 gives details of how to run the procedures. (author)

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.

Blazed Grating Resonance Conditions and Diffraction Efficiency Optical Transfer Function

KAUST Repository

Stegenburgs, Edgars; Alias, Mohd Sharizal B.; Ng, Tien Khee; Ooi, Boon S.

2017-01-01

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.

Application of extended-crystal diffraction techniques to the symmetry and structure analysis of 221-PbBiSrCaCuO

International Nuclear Information System (INIS)

Goodman, P.; Miller, P.

1993-01-01

The discovery of a series of layer-perovskite superconducting compounds by Maeda et al. (1988) presented a challenge for present day electron diffraction techniques, due to their common occurrence as mixed phases, and the existence of complex structural modulations of more than one type. Cowley's (1976) theory developed specifically for describing diffraction effects from layered crystals having a micro-domainal sub-structure seems particularly well suited to the task of solving these structures, while the technique of extended-crystal diffraction is shown here to be capable of providing data of sufficient precision for this analysis. The present study is made on the 221 compound of PbBiSrCaCuO. Using the above diffraction techniques it is shown that the true symmetry of the whole structure is orthorhombic, Amaa, and not monoclinic as previously assumed, and that the superlattice reflections arise as a result of a basic microdomainal constitution, rather than from a uniform and incommensurate modulation. 8 figs

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.

Useful Solutions for Plane Wave Diffraction by Dielectric Slabs and Wedges

Directory of Open Access Journals (Sweden)

Gianluca Gennarelli

2012-01-01

Full Text Available This work presents an overview of available uniform asymptotic physical optics solutions for evaluating the plane wave diffraction by some canonical geometries of large interest: dielectric slabs and wedges. Such solutions are based on a physical optics approximation of the electric and magnetic equivalent surface currents in the involved scattering integrals. The resulting diffraction coefficients are expressed in terms of the geometrical optics response of the considered structure and the standard transition function of the Uniform Geometrical Theory of Diffraction. Numerical tests and comparisons make evident the effectiveness and reliability of the presented solutions.

Crystal structure of cobalt hydroxide carbonate Co2CO3(OH)2: density functional theory and X-ray diffraction investigation.

Science.gov (United States)

González-López, Jorge; Cockcroft, Jeremy K; Fernández-González, Ángeles; Jimenez, Amalia; Grau-Crespo, Ricardo

2017-10-01

The cobalt carbonate hydroxide Co 2 CO 3 (OH) 2 is a technologically important solid which is used as a precursor for the synthesis of cobalt oxides in a wide range of applications. It also has relevance as a potential immobilizer of the toxic element cobalt in the natural environment, but its detailed crystal structure is so far unknown. The structure of Co 2 CO 3 (OH) 2 has now been investigated using density functional theory (DFT) simulations and powder X-ray diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. Two possible monoclinic phases are considered, with closely related but symmetrically different crystal structures, based on those of the minerals malachite [Cu 2 CO 3 (OH) 2 ] and rosasite [Cu 1.5 Zn 0.5 CO 3 (OH) 2 ], as well as an orthorhombic phase that can be seen as a common parent structure for the two monoclinic phases, and a triclinic phase with the structure of the mineral kolwezite [Cu 1.34 Co 0.66 CO 3 (OH) 2 ]. The DFT simulations predict that the rosasite-like and malachite-like phases are two different local minima of the potential energy landscape for Co 2 CO 3 (OH) 2 and are practically degenerate in energy, while the orthorhombic and triclinic structures are unstable and experience barrierless transformations to the malachite phase upon relaxation. The best fit to the PXRD data is obtained using a rosasite model [monoclinic with space group P112 1 /n and cell parameters a = 3.1408 (4) Å, b = 12.2914 (17) Å, c = 9.3311 (16) Å and γ = 82.299 (16)°]. However, some features of the PXRD pattern are still not well accounted for by this refinement and the residual parameters are relatively poor. The relationship between the rosasite and malachite phases of Co 2 CO 3 (OH) 2 is discussed and it is shown that they can be seen as polytypes. Based on the similar calculated stabilities of these two polytypes, it is speculated that some level of stacking disorder could account for the poor

Acemetacin cocrystal structures by powder X-ray diffraction

Science.gov (United States)

Bolla, Geetha

2017-01-01

Cocrystals of acemetacin drug (ACM) with nicotinamide (NAM), p-aminobenzoic acid (PABA), valerolactam (VLM) and 2-pyridone (2HP) were prepared by melt crystallization and their X-ray crystal structures determined by high-resolution powder X-ray diffraction. The powerful technique of structure determination from powder data (SDPD) provided details of molecular packing and hydrogen bonding in pharmaceutical cocrystals of acemetacin. ACM–NAM occurs in anhydrate and hydrate forms, whereas the other structures crystallized in a single crystalline form. The carboxylic acid group of ACM forms theacid–amide dimer three-point synthon R 3 2(9)R 2 2(8)R 3 2(9) with three different syn amides (VLM, 2HP and caprolactam). The conformations of the ACM molecule observed in the crystal structures differ mainly in the mutual orientation of chlorobenzene fragment and the neighboring methyl group, being anti (type I) or syn (type II). ACM hydrate, ACM—NAM, ACM–NAM-hydrate and the piperazine salt of ACM exhibit the type I conformation, whereas ACM polymorphs and other cocrystals adopt the ACM type II conformation. Hydrogen-bond interactions in all the crystal structures were quantified by calculating their molecular electrostatic potential (MEP) surfaces. Hirshfeld surface analysis of the cocrystal surfaces shows that about 50% of the contribution is due to a combination of strong and weak O⋯H, N⋯H, Cl⋯H and C⋯H interactions. The physicochemical properties of these cocrystals are under study. PMID:28512568

Acemetacin cocrystal structures by powder X-ray diffraction

Directory of Open Access Journals (Sweden)

Geetha Bolla

2017-05-01

Full Text Available Cocrystals of acemetacin drug (ACM with nicotinamide (NAM, p-aminobenzoic acid (PABA, valerolactam (VLM and 2-pyridone (2HP were prepared by melt crystallization and their X-ray crystal structures determined by high-resolution powder X-ray diffraction. The powerful technique of structure determination from powder data (SDPD provided details of molecular packing and hydrogen bonding in pharmaceutical cocrystals of acemetacin. ACM–NAM occurs in anhydrate and hydrate forms, whereas the other structures crystallized in a single crystalline form. The carboxylic acid group of ACM forms theacid–amide dimer three-point synthon R32(9R22(8R32(9 with three different syn amides (VLM, 2HP and caprolactam. The conformations of the ACM molecule observed in the crystal structures differ mainly in the mutual orientation of chlorobenzene fragment and the neighboring methyl group, being anti (type I or syn (type II. ACM hydrate, ACM—NAM, ACM–NAM-hydrate and the piperazine salt of ACM exhibit the type I conformation, whereas ACM polymorphs and other cocrystals adopt the ACM type II conformation. Hydrogen-bond interactions in all the crystal structures were quantified by calculating their molecular electrostatic potential (MEP surfaces. Hirshfeld surface analysis of the cocrystal surfaces shows that about 50% of the contribution is due to a combination of strong and weak O...H, N...H, Cl...H and C...H interactions. The physicochemical properties of these cocrystals are under study.

Electronic structure of nanoscale Cu/Pt alloys: A combined X-ray diffraction and X-ray absorption investigations

International Nuclear Information System (INIS)

Chen Xing; Chu Wangsheng; Cai Quan; Xia Dingguo; Wu Zhonghua; Wu Ziyu

2006-01-01

PVP-protected Cu/Pt clusters were prepared by glycol/water reduction method and characterized with transmission electron microscopy (TEM), X-ray diffraction (XRD) and absorption spectra. TEM and XRD analysis show that the Cu/Pt clusters with different molar ratio have fcc structure with particle size of about 4 nm, while the lattice parameters in these clusters reduce with increasing Cu concentration. From the X-ray absorption near edge structure (XANES) at Cu-K edge and Pt-L 2,3 edge, we demonstrate that the d-electronic states of Cu and Pt are affected by the local environment as a function of Cu/Pt molar ratio. With increasing Cu concentration, Pt loses a fraction of 5d electrons and the hybridization between p- and d-states at Cu sites is enhanced

Electronic structure of nanoscale Cu/Pt alloys: A combined X-ray diffraction and X-ray absorption investigations

Energy Technology Data Exchange (ETDEWEB)

Chen Xing [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, Beijing (China); Graduate School of the Chinese Academy of Sciences, 100864 Beijing (China); Chu Wangsheng [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, Beijing (China); University of Science and Technology of China, Hefei, 230036 (China); Cai Quan [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, Beijing (China); Graduate School of the Chinese Academy of Sciences, 100864 Beijing (China); Xia Dingguo [College of Environmental and Energy Engineering, Beijing University of Technology, 100022 Beijing (China); Wu Zhonghua [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, Beijing (China); Wu Ziyu [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, Beijing (China) and National Center for Nanoscience and Technology (China)]. E-mail: wuzy@ihep.ac.cn

2006-11-15

PVP-protected Cu/Pt clusters were prepared by glycol/water reduction method and characterized with transmission electron microscopy (TEM), X-ray diffraction (XRD) and absorption spectra. TEM and XRD analysis show that the Cu/Pt clusters with different molar ratio have fcc structure with particle size of about 4 nm, while the lattice parameters in these clusters reduce with increasing Cu concentration. From the X-ray absorption near edge structure (XANES) at Cu-K edge and Pt-L{sub 2,3} edge, we demonstrate that the d-electronic states of Cu and Pt are affected by the local environment as a function of Cu/Pt molar ratio. With increasing Cu concentration, Pt loses a fraction of 5d electrons and the hybridization between p- and d-states at Cu sites is enhanced.

Structural and thermal properties of LaMnO3 from neutron diffraction and first principles studies

International Nuclear Information System (INIS)

Wdowik, Urszula D; Ouladdiaf, Bachir; Chatterji, Tapan

2011-01-01

Neutron diffraction experiments have been performed on powder samples of LaMnO 3 below and above the Jahn-Teller transition temperature of 750 K. Experimental investigations are assisted by density functional theory calculations. Theoretical studies are carried out for the orbitally ordered state of LaMnO 3 which allows one to compare the behavior of the orbitally ordered and disordered structures as a function of temperature. The temperature dependences of the structural parameters characterizing the Jahn-Teller distortions are reported and discussed. A gradual departure of the experimental data from theoretical predictions is observed above 650 K. In this range of temperatures, anions surrounding the Jahn-Teller active cations perform more isotropic thermal motion. The onset of structural phase transition induces a reduction of the crystal volume by about 0.4% which follows from the structural transformations yielding more regular oxygen octahedra formed above the phase transformation. It is found that above the Jahn-Teller transition the distortions of the MnO 6 octahedra are not completely removed. The non-vanishing distortions are accompanied by the lifted degeneracy of the Mn e g states. Weak residual distortions can be assigned to the short-range orbital order that persists within a local scale but it seems quenched on average giving rise to a disappearance of the long-range order coherency of the Jahn-Teller effect.

Suspended DNA structural characterization by TEM diffraction

KAUST Repository

Marini, Monica

2017-12-01

In this work, micro-fabrication, super-hydrophobic properties and a physiologically compatible preparation step are combined and tailored to obtain background free biological samples to be investigated by Transmission Electron Microscopy (TEM) diffraction technique. The validation was performed evaluating a well-known parameter such as the DNA interbases value. The diffraction spacing measured is in good agreement with those obtained by HRTEM direct metrology and by traditional X-Ray diffraction. This approach addresses single molecule studies in a simplified and reproducible straightforward way with respect to more conventional and widely used techniques. In addition, it overcomes the need of long and elaborated samples preparations: the sample is in its physiological environment and the HRTEM data acquisition occurs without any background interference, coating, staining or additional manipulation. The congruence in the results reported in this paper makes the application of this approach extremely promising towards those molecules for which crystallization remains a hurdle, such as cell membrane proteins and fibrillar proteins.

Suspended DNA structural characterization by TEM diffraction

KAUST Repository

Marini, Monica; Allione, Marco; Lopatin, Sergei; Moretti, Manola; Giugni, Andrea; Torre, Bruno; Di Fabrizio, Enzo M.

2017-01-01

In this work, micro-fabrication, super-hydrophobic properties and a physiologically compatible preparation step are combined and tailored to obtain background free biological samples to be investigated by Transmission Electron Microscopy (TEM) diffraction technique. The validation was performed evaluating a well-known parameter such as the DNA interbases value. The diffraction spacing measured is in good agreement with those obtained by HRTEM direct metrology and by traditional X-Ray diffraction. This approach addresses single molecule studies in a simplified and reproducible straightforward way with respect to more conventional and widely used techniques. In addition, it overcomes the need of long and elaborated samples preparations: the sample is in its physiological environment and the HRTEM data acquisition occurs without any background interference, coating, staining or additional manipulation. The congruence in the results reported in this paper makes the application of this approach extremely promising towards those molecules for which crystallization remains a hurdle, such as cell membrane proteins and fibrillar proteins.

Crystal structure investigations on cation-substituted alums by X-ray and neutron diffraction

International Nuclear Information System (INIS)

Abdeen, A.M.

1980-04-01

The crystal structures of the three alums: NH 4 Al(SO 4 ) 2 .12H 2 O, (NH 3 CH 3 )Al(SO 4 ) 2 .12H 2 O and (NH 3 OH)Al(SO 4 ) 2 .12H 2 O have been determined from three-dimensional neutron diffraction data enhanced by X-ray diffraction when necessary. These compounds crystallize cubic in space group Pa3. The structures of the three alums exhibit partial occupancies of crystallographic sites for the NH 4 , (NH 3 CH 3 ) and (NH 3 OH) group atoms. This can be explained by a quantized rotation of the three groups around an axis perpendicular to the [111] direction. Some of the (SO 4 ) 2- groups in the NH 4 -alum are disordered with about 17% of the sulfate tetrahedra being in a reversed orientation around the sulfur atom. The disorder in (NH 3 CH 3 ) and (NH 3 OH)-alums is only 4,3% and 3.0% respectively. The atoms in the alum structures are held together by a system of hydrogen bonds between the water molecules and between the water molecules and the sulfate oxygen atoms. In these three structures there is a strong indication that shorter hydrogen bonds tend to be nearly linear. (orig.)

Template-assisted growth of nano structured functional materials

International Nuclear Information System (INIS)

Ying, K.K.; Nur Ubaidah Saidin; Khuan, N.I.; Suhaila Hani Ilias; Foo, C.T.

2012-01-01

Template-assisted growth is an important nano electrochemical deposition technique for synthesizing one-dimensional (1-D) nano structures with uniformly well-controlled shapes and sizes. A good template with well-defined dimensions is imperative for realizing this task. Porous anodic alumina (PAA) has been a favorable candidate for this purpose as it can be tailor-made with precise pore geometries, such as pore length and diameter as well as inter-pore distances, via the anodization of pure aluminium. This paper reports the fabrication of PAA templates and electrochemical synthesis of functional nano structures in the form of nano wires using PAA templates as scaffolds. Axial heterostructure and homogeneous nano wires formed by engineering materials configuration via composition and/ or layer thickness variations were fabricated for different functionalities. X-ray diffraction and imaging techniques were used to alucidate the microstructures, morphologies and chemical compositions of the nano wires produced. Due to their large surface area-to-volume ratios, and therefore high sensitivities, these functional nano structures have useful applications as critical components in nano sensor devices and various areas of nano technology. Potential applications include as hydrogen gas sensors in nuclear power plant for monitoring structural integrity of reactor components and containment building, as well as environmental monitoring of air pollution and leakages of toxic gases and chemicals. (Author)

A credit card verifier structure using diffraction and spectroscopy concepts

Science.gov (United States)

Sumriddetchkajorn, Sarun; Intaravanne, Yuttana

2008-04-01

We propose and experimentally demonstrate an angle-multiplexing based optical structure for verifying a credit card. Our key idea comes from the fact that the fine detail of the embossed hologram stamped on the credit card is hard to duplicate and therefore its key color features can be used for distinguishing between the real and counterfeit ones. As the embossed hologram is a diffractive optical element, we choose to shine one at a time a number of broadband lightsources, each at different incident angle, on the embossed hologram of the credit card in such a way that different color spectra per incident angle beam is diffracted and separated in space. In this way, the number of pixels of each color plane is investigated. Then we apply a feed forward back propagation neural network configuration to separate the counterfeit credit card from the real one. Our experimental demonstration using two off-the-shelf broadband white light emitting diodes, one digital camera, a 3-layer neural network, and a notebook computer can identify all 69 counterfeit credit cards from eight real credit cards.

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.

X-ray diffraction 2 - diffraction principles

International Nuclear Information System (INIS)

O'Connor, B.

1999-01-01

Full text: The computation of powder diffraction intensities is based on the principle that the powder pattern comprises the summation of the intensity contributions from each of the crystallites (or single crystals) in the material. Therefore, it is of value for powder diffractionists to appreciate the form of the expression for calculating single crystal diffraction pattern intensities. This knowledge is especially important for Rietveld analysis practitioners in terms of the (i) mathematics of the method and (ii) retrieving single crystal structure data from the literature. We consider the integrated intensity from a small single crystal being rotated at velocity ω through the Bragg angle θ for reflection (hkl).... I(hkl) = [l o /ω]. [e 4 /m 2 c 4 ]. [λ 3 δV F(hkl) 2 /υ 2 ].[(1+cos 2 2θ)/2sin2θ] where e, m and c are the usual fundamental constants; λ is the x-ray wavelength, δV is the crystallite volume; F(hkl) is the structure factor; υ is the unit cell volume; and (1+cos 2 θ)/2sin2θ] is the Lorentz-polarisation factor for an unpolarised incident beam. The expression does not include a contribution for extinction. The influence of factors λ, δV, F(hkl) and υ on the intensities should be appreciated by powder diffractionists, especially the structure factor, F(hkl), which is responsible for the fingerprint nature of diffraction patterns, such as the rise and fall of intensity from peak to peak. The structure factor expression represents the summation of the scattered waves from each of the j scattering centres (i e atoms) in the unit cell: F(hkl) Σ f j exp[2πi (h.x j +k.y i +l. z i )] T j . Symbol f is the scattering factor (representing the atom-type scattering efficiency); (x, y, z) are the fractional position coordinates of atom j within the unit cell; and T is the thermal vibration factor for the atom given by: T j = 8π 2 2 > sin 2 θ/λ 2 with 2 > being the mean-square vibration amplitude of the atom (assumed to be isotropic). The

Crystal structure of barium hydride, determined by neutron diffraction experiments on BaD2

International Nuclear Information System (INIS)

Bronger, W.; Scha Chi-Chien; Mueller, P.

1987-01-01

A reinvestigation of the structure of BaH 2 and BaD 2 was performed on powdered samples by X-ray- and neutron diffraction experiments. It is shown, that the hydrogen positions correspond with those found in calcium deuteride and not with those proposed in the literature. The classification of barium hydride in the PbCl 2 structure type is discussed. (author)

Mineral and Geochemical Classification From Spectroscopy/Diffraction Through Neural Networks

Science.gov (United States)

Ferralis, N.; Grossman, J.; Summons, R. E.

2017-12-01

Spectroscopy and diffraction techniques are essential for understanding structural, chemical and functional properties of geological materials for Earth and Planetary Sciences. Beyond data collection, quantitative insight relies on experimentally assembled, or computationally derived spectra. Inference on the geochemical or geophysical properties (such as crystallographic order, chemical functionality, elemental composition, etc.) of a particular geological material (mineral, organic matter, etc.) is based on fitting unknown spectra and comparing the fit with consolidated databases. The complexity of fitting highly convoluted spectra, often limits the ability to infer geochemical characteristics, and limits the throughput for extensive datasets. With the emergence of heuristic approaches to pattern recognitions though machine learning, in this work we investigate the possibility and potential of using supervised neural networks trained on available public spectroscopic database to directly infer geochemical parameters from unknown spectra. Using Raman, infrared spectroscopy and powder x-ray diffraction from the publicly available RRUFF database, we train neural network models to classify mineral and organic compounds (pure or mixtures) based on crystallographic structure from diffraction, chemical functionality, elemental composition and bonding from spectroscopy. As expected, the accuracy of the inference is strongly dependent on the quality and extent of the training data. We will identify a series of requirements and guidelines for the training dataset needed to achieve consistent high accuracy inference, along with methods to compensate for limited of data.

Determination of Ni(II) crystal structure by powder x-ray diffraction ...

African Journals Online (AJOL)

X-ray powder diffraction pattern was used to determine the length of the unit cell, “a”, the lattice structure type, and the number of atoms per unit cell of Ni(II) crystal. The “a” value was determined to be 23.66 ± 0.005 Å, particle size of 34.87 nm, volume 13.24 Å and Strain value ε = 9.8 x 10-3. The cell search on PXRD patterns ...

Structures of high and low density amorphous ice by neutron diffraction

International Nuclear Information System (INIS)

Finney, J.L.; Hallbrucker, A.; Kohl, I.; Soper, A.K.; Bowron, D.T.

2002-01-01

Neutron diffraction with isotope substitution is used to determine the structures of high (HDA) and low (LDA) density amorphous ice. Both 'phases' are fully hydrogen bonded, tetrahedral networks, with local order similarities between LDA and ice Ih, and HDA and liquid water. Moving from HDA, through liquid water and LDA to ice Ih, the second shell radial order increases at the expense of spatial order. This is linked to a fifth first neighbor 'interstitial' that restricts the orientations of first shell waters. This 'lynch pin' molecule which keeps the HDA structure intact has implications for the nature of the HDA-LDA transition that bear on the current metastable water debate

Diffraction structures in delta electron spectra emitted in heavy-ion atom collisions

International Nuclear Information System (INIS)

Liao, C.; Bhalla, C.; Shingal, R.; Schmidt-Boecking, H.; Shinpaugh, J.; Wolf, W.; Wolf, H.

1992-01-01

We have measured doubly differential cross sections DDCS for projectiles between F and Au and find evidence for strong diffraction structure in the Binary Encounter region of the emitted electron spectra for Au(Z=79), I(Z=53) and Cu(Z=29) projectiles, however not for F projectiles in the collision energy range between 0.2 and 0.5 MeV/u. (orig.)

X-ray laser diffraction for structure determination of the rhodopsin-arrestin complex

Science.gov (United States)

Zhou, X. Edward; Gao, Xiang; Barty, Anton; Kang, Yanyong; He, Yuanzheng; Liu, Wei; Ishchenko, Andrii; White, Thomas A.; Yefanov, Oleksandr; Han, Gye Won; Xu, Qingping; de Waal, Parker W.; Suino-Powell, Kelly M.; Boutet, Sébastien; Williams, Garth J.; Wang, Meitian; Li, Dianfan; Caffrey, Martin; Chapman, Henry N.; Spence, John C. H.; Fromme, Petra; Weierstall, Uwe; Stevens, Raymond C.; Cherezov, Vadim; Melcher, Karsten; Xu, H. Eric

2016-04-01

Serial femtosecond X-ray crystallography (SFX) using an X-ray free electron laser (XFEL) is a recent advancement in structural biology for solving crystal structures of challenging membrane proteins, including G-protein coupled receptors (GPCRs), which often only produce microcrystals. An XFEL delivers highly intense X-ray pulses of femtosecond duration short enough to enable the collection of single diffraction images before significant radiation damage to crystals sets in. Here we report the deposition of the XFEL data and provide further details on crystallization, XFEL data collection and analysis, structure determination, and the validation of the structural model. The rhodopsin-arrestin crystal structure solved with SFX represents the first near-atomic resolution structure of a GPCR-arrestin complex, provides structural insights into understanding of arrestin-mediated GPCR signaling, and demonstrates the great potential of this SFX-XFEL technology for accelerating crystal structure determination of challenging proteins and protein complexes.

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...

Simultaneous detection of surface coverage and structure of krypton films on gold by helium atom diffraction and quartz crystal microbalance techniques.

Science.gov (United States)

Danışman, M Fatih; Özkan, Berrin

2011-11-01

We describe a quartz crystal microbalance setup that can be operated at low temperatures in ultra high vacuum with gold electrode surfaces acting as substrate surface for helium diffraction measurements. By simultaneous measurement of helium specular reflection intensity from the electrode surface and resonance frequency shift of the crystal during film adsorption, helium diffraction data can be correlated to film thickness. In addition, effects of interfacial viscosity on the helium diffraction pattern could be observed. To this end, first, flat gold films on AT cut quartz crystals were prepared which yield high enough helium specular reflection intensity. Then the crystals were mounted in the helium diffractometer sample holder and driven by means of a frequency modulation driving setup. Different crystal geometries were tested to obtain the best quality factor and preliminary measurements were performed on Kr films on gold surfaces. While the crystal structure and coverage of krypton films as a function of substrate temperature could successfully be determined, no depinning effects could be observed. © 2011 American Institute of Physics

Study on Destructuring effect of trehalose on water by neutron diffraction

CERN Document Server

Branca, C; Migliardo, F; Magazù, V; Soper, A K

2002-01-01

In this work results on trehalose/water solutions by neutron diffraction are reported. The study of the partial structure factors and spatial distribution functions gives evidence of a decreasing tetrahedrality degree of water and justifies its cryoprotectant effectiveness. (orig.)

Study on Destructuring effect of trehalose on water by neutron diffraction

Energy Technology Data Exchange (ETDEWEB)

Branca, C.; Maisano, G.; Migliardo, F. [Dipartimento di Fisica and INFM, Universita' di Messina, PO Box 55, 98166 Messina (Italy); Magazu' , V. [Facolta di Ingeeneria, Universita' di Messina, 98166 Messina (Italy); Soper, A.K. [ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX (United Kingdom)

2002-07-01

In this work results on trehalose/water solutions by neutron diffraction are reported. The study of the partial structure factors and spatial distribution functions gives evidence of a decreasing tetrahedrality degree of water and justifies its cryoprotectant effectiveness. (orig.)

Molecular structure determination of cyclooctane by Ab Initio and electron diffraction methods in the gas phase

International Nuclear Information System (INIS)

Almeida, Wagner B. de

2000-01-01

The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies. Comparison between theoretical results and those obtained experimentally in the gas phase can make a significant contribution for an unambiguous determination of the geometrical parameters. In this article the determination for an unambiguous determination of the geometrical parameters. In this article the determination of the molecular structure of the cyclooctane molecule by electron diffraction in the gas phase an initio calculations will be addressed, providing an example of a comparative analysis of theoretical and experimental predictions. (author)

How to distinguish perfect quasi-crystals from twins and other structures using diffraction experiments?

International Nuclear Information System (INIS)

Wolny, J.

1992-01-01

Performing diffraction experiments for various lengths of coherent scattering and using the scaling of peak intensities on a number of atoms one can experimentally distinguish quasi-crystals from the other structures (e.g. twins or random). For perfect quasi-crystals peak intensities scale as N 2 , for other structures this scaling depends on concentration of atoms, behaving critical for Penrose concentration. 3 figs., 8 refs. (author)

Using photoelectron diffraction to determine complex molecular adsorption structures

International Nuclear Information System (INIS)

Woodruff, D P

2010-01-01

Backscattering photoelectron diffraction, particularly in the energy-scan mode, is now an established technique for determining in a quantitative fashion the local structure of adsorbates on surfaces, and has been used successfully for ∼100 adsorbate phases. The elemental and chemical-state specificity afforded by the characteristic core level photoelectron binding energies means that it has particular advantages for molecular adsorbates, as the local geometry of inequivalent atoms in the molecule can be determined in a largely independent fashion. On the other hand, polyatomic molecules present a general problem for all methods of surface structure determination in that a mismatch of intramolecular distances with interatomic distances on the substrate surface means that the atoms in the adsorbed molecule are generally in low-symmetry sites. The quantities measured experimentally then represent an incoherent sum of the properties of each structural domain that is inequivalent with respect to the substrate point group symmetry. This typically leads to greater ambiguity or precision in the structural solutions. The basic principles of the method are described and illustrated with a simple example involving molecule/substrate bonding through only one constituent atom (TiO 2 -(110)/H 2 O). This example demonstrates the importance of obtaining quantitative local structural information. Further examples illustrate both the successes and the problems of this approach when applied to somewhat more complex molecular adsorbates.

Diffraction. Powder, amorphous, liquid

International Nuclear Information System (INIS)

Sosnowska, I.M.

1999-01-01

Neutron powder diffraction is a unique tool to observe all possible diffraction effects appearing in crystal. High-resolution neutron diffractometers have to be used in this study. Analysis of the magnetic structure of polycrystalline materials requires the use of high-resolution neutron diffraction in the range of large interplanar distances. As distinguished from the double axis diffractometers (DAS), which show high resolution only at small interplanar distances, TOF (time-of-flight) diffractometry offers the best resolution at large interplanar distances. (K.A.)

X-ray diffraction study on the evaluation of the damage of steel structures subjected to earthquake

International Nuclear Information System (INIS)

Kaneta, Kiyoshi; Nishizawa, Hidekazu; Koshika, Norihide.

1985-01-01

The purpose of this study is to investigate the behavior of steel structures subjected to a strong earthquake and to evaluate the damage from a microscopic point of view. For this purpose, the authors have adopted two kinds of research techniques. The first is the ''ON-LINE EARTHQUAKE RESPONSE SIMULATION SYSTEM (ON-LINE SIMULATION SYSTEM)'', which is composed of an electro-hydrauric testing machine controled by a computer and a full scale specimen. Since a term of restoring force in the equation of motion is to be substituted by the actual reaction of a specimen under test, we can obtain the non-linear response of structure without any assumption about the hysteretic characteristics. Based on this method, the dynamic behavior of simple steel structures subjected to an intense earthquakes were simulated. The second technique is the ''X-RAY DIFFRACTION METHOD''. Although this method is usually regarded an experimental technique particular to the material science, we have realized the good applicability for the study of structural engineering. Because X-ray diffraction method is advantageous in investigating the microscopic behavior of steel member such as the plastic deformation and the low cycle fatigue. From the view point stated above, we have adopted this method for the evaluation of low cycle fatigue damage of steel member subjected to an earthquake. The experiment has been performed by radiating the X-ray at several stages of the ON-LINE SIMULATION. As has been expected, the X-ray diffraction patterns have changed in a regular manner depending on the degree of fatigue damage, and the results have shown a good possibility that the X-ray diffraction approach can offer a powerful tool for the detection of the earthquake damage of steel members. (author)

Atomic resolution three-dimensional electron diffraction microscopy

International Nuclear Information System (INIS)

Miao Jianwei; Ohsuna, Tetsu; Terasaki, Osamu; Hodgson, Keith O.; O'Keefe, Michael A.

2002-01-01

We report the development of a novel form of diffraction-based 3D microscopy to overcome resolution barriers inherent in high-resolution electron microscopy and tomography. By combining coherent electron diffraction with the oversampling phasing method, we show that the 3D structure of a nanocrystal can be determined ab initio at a resolution of 1 Angstrom from 29 simulated noisy diffraction patterns. This new form of microscopy can be used to image the 3D structures of nanocrystals and noncrystalline samples, with resolution limited only by the quality of sample diffraction

Diffractive variable beam splitter: optimal design.

Science.gov (United States)

Borghi, R; Cincotti, G; Santarsiero, M

2000-01-01

The analytical expression of the phase profile of the optimum diffractive beam splitter with an arbitrary power ratio between the two output beams is derived. The phase function is obtained by an analytical optimization procedure such that the diffraction efficiency of the resulting optical element is the highest for an actual device. Comparisons are presented with the efficiency of a diffractive beam splitter specified by a sawtooth phase function and with the pertinent theoretical upper bound for this type of element.

Novel QCD Aspects of Hard Diffraction,Antishadowing, and Single-Spin Asymmetries

Energy Technology Data Exchange (ETDEWEB)

Brodsky, S.

2004-10-15

It is usually assumed--following the parton model--that the leading-twist structure functions measured in deep inelastic lepton-proton scattering are simply the probability distributions for finding quarks and gluons in the target nucleon. In fact, gluon exchange between the outgoing quarks and the target spectators effects the leading-twist structure functions in a profound way, leading to diffractive leptoproduction processes, shadowing and antishadowing of nuclear structure functions, and target spin asymmetries, physics not incorporated in the light-front wavefunctions of the target computed in isolation. In particular, final-state interactions from gluon exchange lead to single-spin asymmetries in semi-inclusive deep inelastic lepton-proton scattering which are not power-law suppressed in the Bjorken limit. The shadowing and antishadowing of nuclear structure functions in the Gribov-Glauber picture is due respectively to the destructive and constructive interference of amplitudes arising from the multiple-scattering of quarks in the nucleus. The effective quark-nucleon scattering amplitude includes Pomeron and Odderon contributions from multi-gluon exchange as well as Reggeon quark-exchange contributions. Part of the anomalous NuTeV result for sin{sup 2} {theta}{sub W} could be due to the non-universality of nuclear antishadowing for charged and neutral currents. Detailed measurements of the nuclear dependence of individual quark structure functions are thus needed to establish the distinctive phenomenology of shadowing and antishadowing and to make the NuTeV results definitive. I also discuss diffraction dissociation as a tool for resolving hadron substructure Fock state by Fock state and for producing leading heavy quark systems.

Neutron diffraction and oxide research

International Nuclear Information System (INIS)

Hunter, B.; Howard, C.J.; Kennedy, B.J.

1999-01-01

Oxide compounds form a large class of interesting materials that have a diverse range of mechanical and electronic properties. This diversity and its commercial implications has had a significant impact on physics research. This is particularly evident in the fields of superconductivity magnetoresistivity and ferroelectricity, where discoveries in the last 15 years have given rise to significant shifts in research activities. Historically, oxides have been studied for many years, but it is only recently that significant effort has been diverted to the study of oxide materials for their application to mechanical and electronic devices. An important property of such materials is the atomic structure, for the determination of which diffraction techniques are ideally suited. Recent examples of structure determinations using neutron diffraction in oxide based systems are high temperature superconductors, where oxygen defects are a key factor. Here, neutron diffraction played a major role in determining the effect of oxygen on the superconducting properties. Similarly, neutron diffraction has enjoyed much success in the determination of the structures of the manganate based colossal magnetoresistive (CMR) materials. In both these cases the structure plays a pivotal role in determining theoretical models of the electronic properties. The neutron scattering group at ANSTO has investigated several oxide systems using neutron powder diffraction. Two such systems are presented in this paper; the zirconia-based materials that are used as engineering materials, and the perovskite-based oxides that include the well known cuprate superconductors and the manganate CMR materials

Surface structure of VN0.89(100) determined by low-energy electron diffraction

International Nuclear Information System (INIS)

Gauthier, Y.; Joly, Y.; Rundgren, J.; Johansson, L.I.; Wincott, P.

1990-01-01

The structure of the (100) surface of substoichiometric vanadium nitride was studied by low-energy electron diffraction on a VN 0.89 (100) sample. A simple 1x1 (100) diffractogram was observed. To describe the electron scattering in substoichiometric VN we apply the averaged t-matrix approximation to the nitrogen atoms. We find that the best structural model is one having no nitrogen vacancies in the surface region. It turns out that the first layer is rippled with the N atoms displaced 0.17 A above the subplane of V atoms, that the spacing between this subplane and the second layer is 1.92 A, and that the spacing between the second and the third layer is 2.08 A. In relation to the (100) spacing of the bulk, 2.06 A, these spacings are 6.8% contracted and 1% expanded, respectively. The Debye temperature of VN is found to be 660 K in good agreement with a prediction from entropy data and from neutron diffraction and helium-ion channeling experiments

Determination of the Magnetic Structure of Complex anti-Perovskite Fluorides by Neutron Diffraction

Science.gov (United States)

Felder, Justin; Yeon, Jeongho; Zur Loye, Hans-Conrad

An unusual family of anti-perovskite fluorides consisting of complex ions as the A, B, and X building units has been synthesized as single crystals. This family of anti-perovskites provides a unique framework to probe the magnetic properties of transition metals. Presented here is the Fe endmember of the family: [Cu(H2O)4]3[FeF6]2. The iron member exhibits complex magnetic behavior at low temperatures, which has been probed by magnetometry and neutron diffraction experiments. Presented here are the results from the anisotropic magnetometry study as well as the magnetic spin structure as determined by neutron diffraction experiments. The materials presented here represent an interesting class of perovskites that are as-yet unexplored. Given the wide range of properties possible in perovskites and related structures, it is reasonable to expect that further exploration of these materials will reveal many interesting attributes; both chemical and physical. United States Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, Award DE-SC0008664.

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.

Structural studies on Langmuir-Blodgett ultra-thin films on tin (IV) stearate using X-ray diffraction technique

International Nuclear Information System (INIS)

Mohamad Deraman; Muhamad Mat Salleh; Mohd Ali Sulaiman; Mohd Ali Sufi

1991-01-01

X-ray diffraction measurements were carried out on Langmuir-Blodgett (LB) ultra-thin films of tin (IV) stearate for different numbers of layers. The structural information such as interplanar spacing, unit cells spacing, molecular length and orientation of molecular chains were obtained from the diffraction data. This information is discussed and compared with that previously published for LB ultra-thin films of manganese stearate and cadmium stearate

Uniting Electron Crystallography and Powder Diffraction

CERN Document Server

Shankland, Kenneth; Meshi, Louisa; Avilov, Anatoly; David, William

2012-01-01

The polycrystalline and nanocrystalline states play an increasingly important role in exploiting the properties of materials, encompassing applications as diverse as pharmaceuticals, catalysts, solar cells and energy storage. A knowledge of the three-dimensional atomic and molecular structure of materials is essential for understanding and controlling their properties, yet traditional single-crystal X-ray diffraction methods lose their power when only polycrystalline and nanocrystalline samples are available. It is here that powder diffraction and single-crystal electron diffraction techniques take over, substantially extending the range of applicability of the crystallographic principles of structure determination.  This volume, a collection of teaching contributions presented at the Crystallographic Course in Erice in 2011, clearly describes the fundamentals and the state-of-the-art of powder diffraction and electron diffraction methods in materials characterisation, encompassing a diverse range of discipl...

Towards automated diffraction tomography: Part I-Data acquisition

International Nuclear Information System (INIS)

Kolb, U.; Gorelik, T.; Kuebel, C.; Otten, M.T.; Hubert, D.

2007-01-01

The ultimate aim of electron diffraction data collection for structure analysis is to sample the reciprocal space as accurately as possible to obtain a high-quality data set for crystal structure determination. Besides a more precise lattice parameter determination, fine sampling is expected to deliver superior data on reflection intensities, which is crucial for subsequent structure analysis. Traditionally, three-dimensional (3D) diffraction data are collected by manually tilting a crystal around a selected crystallographic axis and recording a set of diffraction patterns (a tilt series) at various crystallographic zones. In a second step, diffraction data from these zones are combined into a 3D data set and analyzed to yield the desired structure information. Data collection can also be performed automatically, with the recent advances in tomography acquisition providing a suitable basis. An experimental software module has been developed for the Tecnai microscope for such an automated diffraction pattern collection while tilting around the goniometer axis. The module combines STEM imaging with diffraction pattern acquisition in nanodiffraction mode. It allows automated recording of diffraction tilt series from nanoparticles with a size down to 5 nm

Comparative study of structural properties of trehalose water solutions by neutron diffraction, synchrotron radiation and simulation

Energy Technology Data Exchange (ETDEWEB)

Cesaro, A.; Magazu, V.; Migliardo, F.; Sussich, F.; Vadala, M

2004-07-15

Neutron diffraction measurements combined with H/D substitution have been performed on trehalose aqueous solutions as a function of temperature and concentration by using the SANDALS diffractometer at ISIS Facility (UK). The findings point out a high capability of trehalose to strongly affect the tetrahedral hydrogen bond network of water. The neutron diffraction results are also compared with simulation and experimental data obtained by synchrotron radiation on the phospholipid bilayer membranes (DPPC)/trehalose/H{sub 2}O ternary system.

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.

Determination of the structure factors of a LiF powder sample by the energy dispersive x-ray diffraction

International Nuclear Information System (INIS)

Uno, R.; Ahtee, A.; Paakkari, T.

1977-01-01

The structure factors of a LiF powder sample were determined by energy dispersive x-ray diffraction in the range 9 to 25 keV, with the use of a Si(Li) solid state detector, following the method applied on GaP. Since the absorption coefficient of LiF is small at high energy, a fraction of the incident x-rays penetrates through the sample and does not contribute to the diffraction. This effect was taken into account in the determination of the structure factors. Then the structure factors generally agree, within the limit of 5 % error, with those obtained by the usual angle dispersive method, if the penetrated part of the incident beam is less than 40 %. (author)

X-ray grazing incidence diffraction from multilayers

Energy Technology Data Exchange (ETDEWEB)

Tixier, S.; Boeni, P.; Swygenhoven, H. van; Horisberger, M. [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

1997-09-01

Grazing incidence scattering geometries using synchrotron radiation have been applied in order to characterise the roughness profiles and the structural coherence of multilayers. The lateral correlation length of the roughness profiles was evaluated using diffuse reflectivity in the `out of plane` geometry. This type of measurement is the only diffuse reflectivity technique allowing large lateral momentum transfer. It is typically suitable for correlation lengths smaller than 1000 A. The lateral structural coherence length of Ni{sub 3}Al/Ni multilayers as a function of the layer thickness was obtained by grazing incidence diffraction (GID). 3 figs., 1 ref.

In situ electrochemical high-energy X-ray diffraction using a capillary working electrode cell geometry

Energy Technology Data Exchange (ETDEWEB)

Young, Matthias J.; Bedford, Nicholas M.; Jiang, Naisheng; Lin, Deqing; Dai, Liming

2017-05-26

The ability to generate new electrochemically active materials for energy generation and storage with improved properties will likely be derived from an understanding of atomic-scale structure/function relationships during electrochemical events. Here, the design and implementation of a new capillary electrochemical cell designed specifically forin situhigh-energy X-ray diffraction measurements is described. By increasing the amount of electrochemically active material in the X-ray path while implementing low-Zcell materials with anisotropic scattering profiles, an order of magnitude enhancement in diffracted X-ray signal over traditional cell geometries for multiple electrochemically active materials is demonstrated. This signal improvement is crucial for high-energy X-ray diffraction measurements and subsequent Fourier transformation into atomic pair distribution functions for atomic-scale structural analysis. As an example, clear structural changes in LiCoO₂under reductive and oxidative conditions using the capillary cell are demonstrated, which agree with prior studies. Accurate modeling of the LiCoO₂diffraction data using reverse Monte Carlo simulations further verifies accurate background subtraction and strong signal from the electrochemically active material, enabled by the capillary working electrode geometry.

Design and fabrication of advanced EUV diffractive elements

Energy Technology Data Exchange (ETDEWEB)

Naulleau, Patrick P.; Liddle, J. Alexander; Salmassi, Farhad; Anderson, Erik H.; Gullikson, Eric M.

2003-11-16

As extreme ultraviolet (EUV) lithography approaches commercial reality, the development of EUV-compatible diffractive structures becomes increasingly important. Such devices are relevant to many aspects of EUV technology including interferometry, illumination, and spectral filtering. Moreover, the current scarcity of high power EUV sources makes the optical efficiency of these diffractive structures a paramount concern. This fact has led to a strong interest in phase-enhanced diffractive structures. Here we describe recent advancements made in the fabrication of such devices.

CMS results on hard diffraction

CERN Document Server

INSPIRE-00107098

2013-01-01

In these proceedings we present CMS results on hard diffraction. Diffractive dijet production in pp collisions at $\\sqrt{s}$=7 TeV is discussed. The cross section for dijet production is presented as a function of $\\tilde{\\xi}$, representing the fractional momentum loss of the scattered proton in single-diffractive events. The observation of W and Z boson production in events with a large pseudo-rapidity gap is also presented.

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.

Diffraction radiation from relativistic particles

CERN Document Server

Potylitsyn, Alexander Petrovich; Strikhanov, Mikhail Nikolaevich; Tishchenko, Alexey Alexandrovich

2010-01-01

This book deals with diffraction radiation, which implies the boundary problems of electromagnetic radiation theory. Diffraction radiation is generated when a charged particle moves in a vacuum near a target edge. Diffraction radiation of non-relativistic particles is widely used to design intense emitters in the cm wavelength range. Diffraction radiation from relativistic charged particles is important for noninvasive beam diagnostics and design of free electron lasers based on Smith-Purcell radiation which is diffraction radiation from periodic structures. Different analytical models of diffraction radiation and results of recent experimental studies are presented in this book. The book may also serve as guide to classical electrodynamics applications in beam physics and electrodynamics. It can be of great use for young researchers to develop skills and for experienced scientists to obtain new results.

Diffraction radiation from relativistic particles

International Nuclear Information System (INIS)

Potylitsyn, Alexander Petrovich; Ryazanov, Mikhail Ivanovich; Strikhanov, Mikhail Nikolaevich; Tishchenko, Alexey Alexandrovich

2010-01-01

This book deals with diffraction radiation, which implies the boundary problems of electromagnetic radiation theory. Diffraction radiation is generated when a charged particle moves in a vacuum near a target edge. Diffraction radiation of non-relativistic particles is widely used to design intense emitters in the cm wavelength range. Diffraction radiation from relativistic charged particles is important for noninvasive beam diagnostics and design of free electron lasers based on Smith-Purcell radiation which is diffraction radiation from periodic structures. Different analytical models of diffraction radiation and results of recent experimental studies are presented in this book. The book may also serve as guide to classical electrodynamics applications in beam physics and electrodynamics. It can be of great use for young researchers to develop skills and for experienced scientists to obtain new results. (orig.)

Local layer structure of smectic liquid crystals by X-ray micro-diffraction

CERN Document Server

Takanishi, Y

2003-01-01

The local layer structure of smectic liquid crystal has been measured using time-resolved synchrotron X-ray micro-diffraction. Typical layer disorders observed in surface stabilized (anti-) ferroelectric liquid crystals, i.e. a stripe texture, a needed-like defect and a zigzag defect, are directly analyzed. The detailed analysis slows that the surface anchoring force due to the interaction between the liquid crystal molecule and the alignment thin film plays an important role to realize both the static and dynamic local layer structures. The layer structure of the circular domain observed in the liquid crystal of bent-shaped molecules found to depend on the applied electric field though the optical micrograph shows little difference. The frustrated, double and single layer structures of the bent-shaped molecule liquid crystal are determined depending on the terminal alkyl chain length. (author)

Structure of solid surfaces and of adsorbates by low-energy electron diffraction

International Nuclear Information System (INIS)

Somorjai, G.A.

1977-01-01

LEED theory has developed to the point where the diffraction beam intensities can be computed using the locations of the surface atoms as the only adjustable parameters. The position of atoms in many clean monatomic solid surfaces and the surface structures of ordered monolayers of adsorbed atoms have been determined this way. Surface crystallography studies are now extended to small hydrocarbon molecules that are adsorbed on metal surfaces. These studies are reviewed

Multifocus microscopy with precise color multi-phase diffractive optics applied in functional neuronal imaging.

Science.gov (United States)

Abrahamsson, Sara; Ilic, Rob; Wisniewski, Jan; Mehl, Brian; Yu, Liya; Chen, Lei; Davanco, Marcelo; Oudjedi, Laura; Fiche, Jean-Bernard; Hajj, Bassam; Jin, Xin; Pulupa, Joan; Cho, Christine; Mir, Mustafa; El Beheiry, Mohamed; Darzacq, Xavier; Nollmann, Marcelo; Dahan, Maxime; Wu, Carl; Lionnet, Timothée; Liddle, J Alexander; Bargmann, Cornelia I

2016-03-01

Multifocus microscopy (MFM) allows high-resolution instantaneous three-dimensional (3D) imaging and has been applied to study biological specimens ranging from single molecules inside cells nuclei to entire embryos. We here describe pattern designs and nanofabrication methods for diffractive optics that optimize the light-efficiency of the central optical component of MFM: the diffractive multifocus grating (MFG). We also implement a "precise color" MFM layout with MFGs tailored to individual fluorophores in separate optical arms. The reported advancements enable faster and brighter volumetric time-lapse imaging of biological samples. In live microscopy applications, photon budget is a critical parameter and light-efficiency must be optimized to obtain the fastest possible frame rate while minimizing photodamage. We provide comprehensive descriptions and code for designing diffractive optical devices, and a detailed methods description for nanofabrication of devices. Theoretical efficiencies of reported designs is ≈90% and we have obtained efficiencies of > 80% in MFGs of our own manufacture. We demonstrate the performance of a multi-phase MFG in 3D functional neuronal imaging in living C. elegans.

Structural study of disordered SiC nanowires by three-dimensional rotation electron diffraction

International Nuclear Information System (INIS)

Li, Duan; Guo, Peng; Wan, Wei; Zou, Ji; Shen, Zhijian; Guzi de Moraes, Elisângela; Colombo, Paolo

2014-01-01

The structure of disordered SiC nanowires was studied by using the three-dimensional rotation electron diffraction (RED) technique. The streaks shown in the RED images indicated the stacking faults of the nanowire. High-resolution transmission electron microscopy imaging was employed to support the results from the RED data. It suggested that a 2H polytype is most possible for the nanowires. (paper)

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

Science.gov (United States)

Dorset, Douglas L.

1999-06-01

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.

The influence of texture on the strain measured by diffraction

International Nuclear Information System (INIS)

Penning, P.; Brakman, C.M.

1988-01-01

Strain, as determined by diffraction techniques, is calculated from its constituents. First, the fraction of the crystals that have the proper orientation for diffraction. One degree of freedom is present: the angle of rotation φ 2 '' about the scattering vector that the diffracting crystals have in common. The proper orientations, expressed in Euler angles, lie on a line ('trace') in orientation space. The density along the trace is asserted to be known as a Fourier series in φ 2 ''. Second, the strain in the diffracting crystals. The simplest possible models are discussed: the Voigt and Reuss approximations. The symmetries of the crystal (m3 or m3m) and of the orientation distribution function (o.d.f.) are taken into account. The dilatation in spacing of the reflecting planes is found as a Fourier series in φ 2 '' also. Only the zeroth, first and second harmonic (including phase angles: five parameters) play a part. The diffraction strain is the average over the angle φ 2 '' of the dilatation, weighted with the product of the orientation density and the square of the structure factor. For each contributing trace, the corresponding Fourier coefficients have to be multiplied and added to obtain the diffraction strain. The symmetry of the diffraction pole figure is derived. (orig.)

A theoretical approach to dynamical diffraction of X-rays in the Bragg case with the Green's function method

International Nuclear Information System (INIS)

Ishida, Hidenobu

2015-01-01

The dynamical diffraction theory of X-rays for a distorted crystal with the Green's function method is applied to the Bragg case. The transmitted and diffracted crystal waves are represented as the solutions of the integral equations using the Green's function. For a perfect crystal, the most exact form of the solution of the equations is given by the Green's function and its derivatives, and the waves are analytically expressed by using them. The results can be applied in a general case where the amplitude modulation of the incident wave is not negligibly small compared with the wave vector. If the amplitude modulation is small, those results are reduced essentially to the same as those given by Takagi's theory. (author)

Study of optical Laue diffraction

International Nuclear Information System (INIS)

Chakravarthy, Giridhar; Allam, Srinivasa Rao; Satyanarayana, S. V. M.; Sharan, Alok

2014-01-01

We present the study of the optical diffraction pattern of one and two-dimensional gratings with defects, designed using desktop pc and printed on OHP sheet using laser printer. Gratings so prepared, using novel low cost technique provides good visual aid in teaching. Diffraction pattern of the monochromatic light (632.8nm) from the grating so designed is similar to that of x-ray diffraction pattern of crystal lattice with point defects in one and two-dimensions. Here both optical and x-ray diffractions are Fraunhofer. The information about the crystalline lattice structure and the defect size can be known

Study of optical Laue diffraction

Energy Technology Data Exchange (ETDEWEB)

Chakravarthy, Giridhar, E-mail: cgiridhar84@gmail.com, E-mail: aloksharan@email.com; Allam, Srinivasa Rao, E-mail: cgiridhar84@gmail.com, E-mail: aloksharan@email.com; Satyanarayana, S. V. M., E-mail: cgiridhar84@gmail.com, E-mail: aloksharan@email.com; Sharan, Alok, E-mail: cgiridhar84@gmail.com, E-mail: aloksharan@email.com [Department of Physics, Pondicherry University, Puducherry-605014 (India)

2014-10-15

We present the study of the optical diffraction pattern of one and two-dimensional gratings with defects, designed using desktop pc and printed on OHP sheet using laser printer. Gratings so prepared, using novel low cost technique provides good visual aid in teaching. Diffraction pattern of the monochromatic light (632.8nm) from the grating so designed is similar to that of x-ray diffraction pattern of crystal lattice with point defects in one and two-dimensions. Here both optical and x-ray diffractions are Fraunhofer. The information about the crystalline lattice structure and the defect size can be known.

The diffractive achromat full spectrum computational imaging with diffractive optics

KAUST Repository

Peng, Yifan

2016-07-11

Diffractive optical elements (DOEs) have recently drawn great attention in computational imaging because they can drastically reduce the size and weight of imaging devices compared to their refractive counterparts. However, the inherent strong dispersion is a tremendous obstacle that limits the use of DOEs in full spectrum imaging, causing unacceptable loss of color fidelity in the images. In particular, metamerism introduces a data dependency in the image blur, which has been neglected in computational imaging methods so far. We introduce both a diffractive achromat based on computational optimization, as well as a corresponding algorithm for correction of residual aberrations. Using this approach, we demonstrate high fidelity color diffractive-only imaging over the full visible spectrum. In the optical design, the height profile of a diffractive lens is optimized to balance the focusing contributions of different wavelengths for a specific focal length. The spectral point spread functions (PSFs) become nearly identical to each other, creating approximately spectrally invariant blur kernels. This property guarantees good color preservation in the captured image and facilitates the correction of residual aberrations in our fast two-step deconvolution without additional color priors. We demonstrate our design of diffractive achromat on a 0.5mm ultrathin substrate by photolithography techniques. Experimental results show that our achromatic diffractive lens produces high color fidelity and better image quality in the full visible spectrum. © 2016 ACM.

Accessing the diffracted wavefield by coherent subtraction

Science.gov (United States)

Schwarz, Benjamin; Gajewski, Dirk

2017-10-01

Diffractions have unique properties which are still rarely exploited in common practice. Aside from containing subwavelength information on the scattering geometry or indicating small-scale structural complexity, they provide superior illumination compared to reflections. While diffraction occurs arguably on all scales and in most realistic media, the respective signatures typically have low amplitudes and are likely to be masked by more prominent wavefield components. It has been widely observed that automated stacking acts as a directional filter favouring the most coherent arrivals. In contrast to other works, which commonly aim at steering the summation operator towards fainter contributions, we utilize this directional selection to coherently approximate the most dominant arrivals and subtract them from the data. Supported by additional filter functions which can be derived from wave front attributes gained during the stacking procedure, this strategy allows for a fully data-driven recovery of faint diffractions and makes them accessible for further processing. A complex single-channel field data example recorded in the Aegean sea near Santorini illustrates that the diffracted background wavefield is surprisingly rich and despite the absence of a high channel count can still be detected and characterized, suggesting a variety of applications in industry and academia.

Diffraction efficiency calculations of polarization diffraction gratings with surface relief

Science.gov (United States)

Nazarova, D.; Sharlandjiev, P.; Berberova, N.; Blagoeva, B.; Stoykova, E.; Nedelchev, L.

2018-03-01

In this paper, we evaluate the optical response of a stack of two diffraction gratings of equal one-dimensional periodicity. The first one is a surface-relief grating structure; the second, a volume polarization grating. This model is based on our experimental results from polarization holographic recordings in azopolymer films. We used films of commercially available azopolymer (poly[1-[4-(3-carboxy-4-hydroxyphenylazo) benzenesulfonamido]-1,2-ethanediyl, sodium salt]), shortly denoted as PAZO. During the recording process, a polarization grating in the volume of the material and a relief grating on the film surface are formed simultaneously. In order to evaluate numerically the optical response of this “hybrid” diffraction structure, we used the rigorous coupled-wave approach (RCWA). It yields stable numerical solutions of Maxwell’s vector equations using the algebraic eigenvalue method.

Structure and texture investigations by neutron diffraction

Energy Technology Data Exchange (ETDEWEB)

Vratislav, S [Ceske Vysoke Uceni Technicke, Prague (Czechoslovakia). Fakulta Jaderna a Fysikalne Inzenyrska

1982-01-01

Analysis of the KSN-2 neutron diffractometer parameters helped improve the KSN-2 resolution to 7.5x10/sup -3/. Structure analysis of compounds with elementary cell volume down to 5 nm/sup 3/ can now be performed. Resolution analysis of the neutron powder diffractometer and its conclusions are described, results of the structure determination of zeolites and the magnetic structure determination of perovskites are given. The three-dimensional distribution function and its use in calculating the elastic modulus of aluminium sheets are mentioned.

Linear diffraction of light waves on periodically poled domain structures in lithium niobate crystals: collinear, isotropic, and anisotropic geometries

International Nuclear Information System (INIS)

Shandarov, S M; Mandel, A E; Akylbaev, T M; Borodin, M V; Savchenkov, E N; Smirnov, S V; Akhmatkhanov, A R; Shur, V Ya

2017-01-01

The possible variants of experimental observation of light diffraction on periodically poled domain structures (PPDS) in the lithium niobate crystal with 180-degree domain Y-walls are considered. We experimentally investigated isotropic and anisotropic diffraction of coherent light (λ = 655nm) on the PPDS with spatial period Λ = 8.79 μm produced by poling method in a LiNbO 3 : 5% MgO crystal. The central wavelength of irradiation experiencing a collinear diffraction on these PPDS is estimated as λ c = 455 nm. (paper)

AIC-based diffraction stacking for local earthquake locations at the Sumatran Fault (Indonesia)

Science.gov (United States)

Hendriyana, Andri; Bauer, Klaus; Muksin, Umar; Weber, Michael

2018-05-01

We present a new workflow for the localization of seismic events which is based on a diffraction stacking approach. In order to address the effects from complex source radiation patterns, we suggest to compute diffraction stacking from a characteristic function (CF) instead of stacking the original waveform data. A new CF, which is called in the following mAIC (modified from Akaike Information Criterion) is proposed. We demonstrate that both P- and S-wave onsets can be detected accurately. To avoid cross-talk between P and S waves due to inaccurate velocity models, we separate the P and S waves from the mAIC function by making use of polarization attributes. Then, the final image function is represented by the largest eigenvalue as a result of the covariance analysis between P- and S-image functions. Results from synthetic experiments show that the proposed diffraction stacking provides reliable results. The workflow of the diffraction stacking method was finally applied to local earthquake data from Sumatra, Indonesia. Recordings from a temporary network of 42 stations deployed for nine months around the Tarutung pull-apart basin were analysed. The seismic event locations resulting from the diffraction stacking method align along a segment of the Sumatran Fault. A more complex distribution of seismicity is imaged within and around the Tarutung basin. Two lineaments striking N-S were found in the centre of the Tarutung basin which support independent results from structural geology.

Investigation of the critical scattering at the structural phase transition in RbCaF/sub 3/ using Moessbauer diffraction

Energy Technology Data Exchange (ETDEWEB)

Maetz, J; Butt, N M; Jex, H; Muellner, M [Frankfurt Univ. (Germany, F.R.). Inst. fuer Kernphysik

1979-01-01

The critical scattering near the phase transition of RbCaF/sub 3/ from its cubic to the tetragonal structure at Tsub(c)=196 K is investigated. Moessbauer diffraction is applied to separate elastic and inelastic scattering intensities with energy resolution of 60 neV. The influence of domains is shown from X-ray diffraction.

A QCD analysis of ZEUS diffractive data

Energy Technology Data Exchange (ETDEWEB)

Chekanov, S.; Derrick, M.; Magill, S. [Argonne National Laboratory, Argonne, IL (US)] (and others)

2009-11-15

ZEUS inclusive diffractive cross-section measurements have been used in a DGLAP next-to-leading-order QCD analysis to extract the diffractive parton distribution functions. Data on diffractive dijet production in deep inelastic scattering have also been included to constrain the gluon density. Predictions based on the extracted parton densities are compared to diffractive charm and dijet photoproduction data. (orig.)

A QCD analysis of ZEUS diffractive data

International Nuclear Information System (INIS)

Chekanov, S.; Derrick, M.; Magill, S.

2009-11-01

ZEUS inclusive diffractive cross-section measurements have been used in a DGLAP next-to-leading-order QCD analysis to extract the diffractive parton distribution functions. Data on diffractive dijet production in deep inelastic scattering have also been included to constrain the gluon density. Predictions based on the extracted parton densities are compared to diffractive charm and dijet photoproduction data. (orig.)

Comparison between diffraction contrast tomography and high-energy diffraction microscopy on a slightly deformed aluminium alloy

Directory of Open Access Journals (Sweden)

Loïc Renversade

2016-01-01

Full Text Available The grain structure of an Al–0.3 wt%Mn alloy deformed to 1% strain was reconstructed using diffraction contrast tomography (DCT and high-energy diffraction microscopy (HEDM. 14 equally spaced HEDM layers were acquired and their exact location within the DCT volume was determined using a generic algorithm minimizing a function of the local disorientations between the two data sets. The microstructures were then compared in terms of the mean crystal orientations and shapes of the grains. The comparison shows that DCT can detect subgrain boundaries with disorientations as low as 1° and that HEDM and DCT grain boundaries are on average 4 µm apart from each other. The results are important for studies targeting the determination of grain volume. For the case of a polycrystal with an average grain size of about 100 µm, a relative deviation of about ≤10% was found between the two techniques.

Crystal and electronic structures of pentacene thin films from grazing-incidence x-ray diffraction and first-principles calculations

International Nuclear Information System (INIS)

Nabok, Dmitrii; Puschnig, Peter; Ambrosch-Draxl, Claudia; Werzer, Oliver; Resel, Roland; Smilgies, Detlef-M.

2007-01-01

Combined experimental and theoretical investigations on thin films of pentacene are performed in order to determine the structure of the pentacene thin film phase. Grazing incidence x-ray diffraction is used for studying a pentacene thin film with a nominal thickness of 180 nm. The crystal structure is found to exhibit the lattice parameters a=0.592 nm, b=0.754 nm, c=1.563 nm, α=81.5 deg. , β=87.2 deg. , and γ=89.9 deg. . These crystallographic unit cell dimensions are used as the only input parameters for ab initio total-energy calculations within the framework of density functional theory revealing the molecular packing within the crystal structure. Moreover, we calculate the electronic band structure of the thin film phase and compare it to that of the bulk phase. We find the intermolecular bandwidths of the thin film phase to be significantly larger compared to the bulk structure, e.g., the valence bandwidth is twice as large. This remarkable effect is traced back to an enhanced intermolecular π-π overlap due to the upright standing molecules in the thin film phase

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)

Diffraction by m-bonacci gratings

International Nuclear Information System (INIS)

Monsoriu, Juan A; Giménez, Marcos H; Furlan, Walter D; Barreiro, Juan C; Saavedra, Genaro

2015-01-01

We present a simple diffraction experiment with m-bonacci gratings as a new interesting generalization of the Fibonacci ones. Diffraction by these non-conventional structures is proposed as a motivational strategy to introduce students to basic research activities. The Fraunhofer diffraction patterns are obtained with the standard equipment present in most undergraduate physics labs and are compared with those obtained with regular periodic gratings. We show that m-bonacci gratings produce discrete Fraunhofer patterns characterized by a set of diffraction peaks which positions are related to the concept of a generalized golden mean. A very good agreement is obtained between experimental and numerical results and the students’ feedback is discussed. (paper)

The determination of the crystal structures of some uranium compounds by means of x-ray and neutron diffraction

International Nuclear Information System (INIS)

Adrian, H.W.W.

1977-10-01

In industrial uranium processing or reprocessing procedures, aqueous uranyl nitrate solutions are an intermediate product. The compounds, whose structures are reported, might prove valuable as alternative crystallization products to existing methods of extracting the uranium from solution. The compounds are obtained by the addition of hydroxylammonium to the uranyl nitrate solution and are of the general formula UO 2 (NH 2 0) 2 .xH 2 0, where x can take the values zero, two, three and four. In addition a compound of the formula UO 2 (NH 2 0) 2 .2(NH 2 CH).2H 2 0 was obtained. The UO 2 (NH 2 0) compound crystallized in a monoclinic crystal form. Crystals large enough for neutron diffraction were not obtained. The structure of the UO 2 (NH 2 0) 2 .2H 2 0 could not be solved because only disordered crystalline material was available. The structure of UO 2 (NH 2 0) 2 .3H 2 0 was solved by means of room- and low-temperature neutron diffraction. The unit cell is orthorhombic. The structure of α-UO 2 (NH 2 0) 2 .4H 2 0 was investigated by means of room-temperature x-ray and room- and low-temperature neutron diffraction. The unit cell is triclinic. This compound strongly resembles the trihydrate. The UO 2 (NH 2 0) 2 .2(NH 2 0H).2H 2 0 compound gave crystals large enough for single crystal x-ray but not neutron diffraction. The unit cell is orthorhombic. The characteristic powder patterns (indexed except for the dihydrate compound) of the above compounds are reported [af

The structure of formate on TiO{sub 2}(110) by scanned-energy and scanned-angle photoelectron diffraction

Energy Technology Data Exchange (ETDEWEB)

Thevuthasan, S.; Kim, Y.J.; Herman, G.S. [Pacific Northwest National Laboratory, Richland, WA (United States)] [and others

1997-04-01

There is a considerable interest in understanding the interaction of small organic molecules with oxide surfaces. The chemistry of formate interactions with TiO{sub 2}(110) has been investigated by several groups, but there is little information on the structure of the adsorbate/surface complex. Recently the authors combined high-energy x-ray photoelectron diffraction (XPD) measurements at PNNL with low-energy scanned-angle and scanned-energy photoelectron diffraction measurements at the ALS to investigate the structure of the formate ion on TiO{sub 2}(110) in detail. The high-energy XPD results reveal that formate binds through the oxygens in a bidentate fashion to Ti cation rows along the [001] direction with an O-C-O bond angle of about 126{degrees}. Low-energy photoelectron diffraction data, which is briefly described below, was used to identify the specific bonding geometry, including the bond length between the Ti cation and the oxygen in the formate.

He atom scattering from ZnO surfaces: calculation of diffraction peak intensities using the close-coupling approach

Energy Technology Data Exchange (ETDEWEB)

MartInez-Casado, R [Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ (United Kingdom); Miret-Artes, S [Instituto de Fisica Fundamental, Consejo Superior de Investigaciones CientIficas, Serrano 123, 28006 Madrid (Spain); Meyer, B [Interdisziplinaeres Zentrum fuer Molekulare Materialien ICMM and Computer-Chemie-Centrum CCC, Friedrich-Alexander-Universitaet Erlangen-Nuernberg, Naegelsbachstrasse 25, 91052 Erlangen (Germany); Traeger, F [Lehrstuhl fuer Physikalische Chemie I, Ruhr-Universitaet Bochum, 44801 Bochum (Germany); Woell, Ch, E-mail: r.martinezcasado@imperial.ac.u [Institut fuer Funktionelle Grenzflaechen, Karlsruher Institut fuer Technologie KIT, Kaiserstrasse 12, 76131 Karlsruhe (Germany)

2010-08-04

Diffraction intensities of a molecular He beam scattered off the clean and water-covered ZnO(101-bar0) surface have been simulated using a new potential model in conjunction with the close-coupling formalism. The effective corrugation functions for the systems He-ZnO(101-bar0) and He-H{sub 2}O/ZnO(101-bar0) have been obtained from density functional theory calculations within the Esbjerg-Noerskov approximation. Using these data a potential model is constructed consisting of a corrugated Morse potential at small He-surface distances and a semiempiric attractive part at larger distances. The diffraction patterns obtained from close-coupling calculations agree with the experimental data within about 10%, which opens the possibility to simulate He diffraction from surfaces of any structural complexity and to verify surface and adsorbate structures proposed theoretically by employing this kind of analysis.

Performance improvements of binary diffractive structures via optimization of the photolithography and dry etch processes

Science.gov (United States)

Welch, Kevin; Leonard, Jerry; Jones, Richard D.

2010-08-01

Increasingly stringent requirements on the performance of diffractive optical elements (DOEs) used in wafer scanner illumination systems are driving continuous improvements in their associated manufacturing processes. Specifically, these processes are designed to improve the output pattern uniformity of off-axis illumination systems to minimize degradation in the ultimate imaging performance of a lithographic tool. In this paper, we discuss performance improvements in both photolithographic patterning and RIE etching of fused silica diffractive optical structures. In summary, optimized photolithographic processes were developed to increase critical dimension uniformity and featuresize linearity across the substrate. The photoresist film thickness was also optimized for integration with an improved etch process. This etch process was itself optimized for pattern transfer fidelity, sidewall profile (wall angle, trench bottom flatness), and across-wafer etch depth uniformity. Improvements observed with these processes on idealized test structures (for ease of analysis) led to their implementation in product flows, with comparable increases in performance and yield on customer designs.

Quantitative convergent beam electron diffraction measurements of bonding in alumina

International Nuclear Information System (INIS)

Johnson, A.W.S.

2002-01-01

Full text: The QCBED technique of measuring accurate structure factors has been made practical by advances in energy filtering, computing and in the accurate measurement of intensity. Originally attempted in 1965 by the late Peter Goodman (CSIRO, Melbourne) while working with Gunter Lehmpfuhl (Fritz Haber Institut, Berlin), QCBED has been successfully developed and tested in the last decade on simple structures such as Si and MgO. Our work on Alumina is a step up in complexity and has shown that extinction in X-ray diffraction is not correctable to the precision required. In combination with accurate X-ray diffraction, QCBED promises to revolutionize the accuracy of bonding charge density measurements, experimental results which are of significance in the development of Density Functional Theory used in predictive chemistry. Copyright (2002) Australian Society for Electron Microscopy Inc

Ultrafast Structural Dynamics in InSb Probed by Time-Resolved X-Ray Diffraction

International Nuclear Information System (INIS)

Chin, A.H.; Shank, C.V.; Chin, A.H.; Schoenlein, R.W.; Shank, C.V.; Glover, T.E.; Leemans, W.P.; Balling, P.

1999-01-01

Ultrafast structural dynamics in laser-perturbed InSb are studied using time-resolved x-ray diffraction with a novel femtosecond x-ray source. We report the first observation of a delay in the onset of lattice expansion, which we attribute to energy relaxation processes and lattice strain propagation. In addition, we observe direct indications of ultrafast disordering on a subpicosecond time scale. copyright 1999 The American Physical Society

Diffraction contrast imaging using virtual apertures

International Nuclear Information System (INIS)

Gammer, Christoph; Burak Ozdol, V.; Liebscher, Christian H.; Minor, Andrew M.

2015-01-01

Two methods on how to obtain the full diffraction information from a sample region and the associated reconstruction of images or diffraction patterns using virtual apertures are demonstrated. In a STEM-based approach, diffraction patterns are recorded for each beam position using a small probe convergence angle. Similarly, a tilt series of TEM dark-field images is acquired. The resulting datasets allow the reconstruction of either electron diffraction patterns, or bright-, dark- or annular dark-field images using virtual apertures. The experimental procedures of both methods are presented in the paper and are applied to a precipitation strengthened and creep deformed ferritic alloy with a complex microstructure. The reconstructed virtual images are compared with conventional TEM images. The major advantage is that arbitrarily shaped virtual apertures generated with image processing software can be designed without facing any physical limitations. In addition, any virtual detector that is specifically designed according to the underlying crystal structure can be created to optimize image contrast. - Highlights: • A dataset containing all structural information of a given position is recorded. • The dataset allows reconstruction of virtual diffraction patterns or images. • Specific virtual apertures are designed to image precipitates in a complex alloy. • Virtual diffraction patterns from arbitrarily small regions can be established. • Using STEM diffraction to record the dataset is more efficient than TEM dark-field

Theory of edge diffraction in electromagnetics

CERN Document Server

Ufimtsev, Pyotr

2009-01-01

This book is an essential resource for researchers involved in designing antennas and RCS calculations. It is also useful for students studying high frequency diffraction techniques. It contains basic original ideas of the Physical Theory of Diffraction (PTD), examples of its practical application, and its validation by the mathematical theory of diffraction. The derived analytic expressions are convenient for numerical calculations and clearly illustrate the physical structure of the scattered field.

Three-dimensional Bragg diffraction in growth-disordered opals

Science.gov (United States)

Baryshev, A. V.; Kaplyanskii, Alexander A.; Kosobukin, Vladimir A.; Limonov, M. F.; Samusev, K. B.; Usvyat, D. E.

2003-06-01

After artificial opals as well as opal-based infilled and inverted composites are considered to be promising representatives of photonic crystal materials. Earlier, photonic stop gaps in opals were studied mainly in transmission or specular reflection geometries corresponding to "one-dimensional" Bragg diffraction. On the contrary, this work was aimed at observing the typical patterns of optical Bragg diffraction in which phenomenon opal crystal structure acts as a three-dimensional diffraction grating. Although our experiments were performed for artificial opals possessing unavoidable imperfections a well-pronounced diffraction peaks were observed characteristic of a crystal structure. Each of the diffraction maxima reveals a photonic stop gap in the specified direction, while the spectral width of the peak is a measure of the photonic stop gap width.

Far-field divergence of a vectorial plane wave diffracted by a circular aperture from the vectorial structure

International Nuclear Information System (INIS)

Zhou Guo-Quan

2011-01-01

Based on the vectorial structure of an electromagnetic wave, the analytical and concise expressions for the TE and TM terms of a vectorial plane wave diffracted by a circular aperture are derived in the far-field. The expressions of the energy flux distributions of the TE term, the TM term and the diffracted plane wave are also presented. The ratios of the power of the TE and TM terms to that of the diffracted plane wave are examined in the far-field. In addition, the far-field divergence angles of the TE term, the TM term and the diffracted plane wave, which are related to the energy flux distribution, are investigated. The different energy flux distributions of the TE and TM terms result in the discrepancy of their divergence angles. The influences of the linearly polarized angle and the radius of the circular aperture on the far-field divergence angles of the TE term, the TM term and the diffracted plane wave are discussed in detail. This research may promote the recognition of the optical propagation through a circular aperture. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

Non-diffractive optically variable security devices

NARCIS (Netherlands)

Renesse, R.L. van

1991-01-01

At the past optical security conferences attention was focused on diffractive structures, e.g. holograms, embossed gratings and thin—film devices, as security elements on valuable documents. The main reasons for this emphasis are, that the iridescent effect of such diffractive optically variable

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

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......-situ synchrotron XRD experiments. A capillary Na-based cell is designed to minimize interference in other substances such as a separator or external battery parts. This approach could give us to obtain clear diffraction patterns with high intensity during electrochemical reaction in a short period of time without...... 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....

X-ray diffraction imaging of biological cells

CERN Document Server

Nakasako, Masayoshi

2018-01-01

In this book, the author describes the development of the experimental diffraction setup and structural analysis of non-crystalline particles from material science and biology. Recent advances in X-ray free electron laser (XFEL)-coherent X-ray diffraction imaging (CXDI) experiments allow for the structural analysis of non-crystalline particles to a resolution of 7 nm, and to a resolution of 20 nm for biological materials. Now XFEL-CXDI marks the dawn of a new era in structural analys of non-crystalline particles with dimensions larger than 100 nm, which was quite impossible in the 20th century. To conduct CXDI experiments in both synchrotron and XFEL facilities, the author has developed apparatuses, named KOTOBUKI-1 and TAKASAGO-6 for cryogenic diffraction experiments on frozen-hydrated non-crystalline particles at around 66 K. At the synchrotron facility, cryogenic diffraction experiments dramatically reduce radiation damage of specimen particles and allow tomography CXDI experiments. In addition, in XFEL ex...

Development of powder diffraction anomalous fine structure method and applications to electrode materials for rechargeable batteries

International Nuclear Information System (INIS)

Kawaguchi, Tomoya; Fukuda, Katsutoshi; Oishi, Masatsugu; Ichitsubo, Tetsu; Matsubara, Eiichiro; Mizuki, Jun'ichiro

2015-01-01

A powder diffraction anomalous fine structure (P-DAFS) method is developed both in analytical and experimental techniques and applied to cathode materials for lithium ion batteries. The DAFS method, which is an absorption spectroscopic technique through a scattering measurement, enables us to analyze the chemical states and the local structures of a certain element at different sites, thanks to the nature of x-ray diffraction, where the contributions from each site are different at each diffraction. Electrode materials for rechargeable batteries frequently exhibit the interchange between Li and a transition metal, which is known as the cation mixing phenomena. This cation mixing significantly affects the whole electrode properties; therefore, the site-distinguished understanding of the roles of the transition metal is essential for further material design by controlling and positively utilizing this cation mixing phenomenon. However, the developments of the P-DAFS method are required for the applications to the practical materials such as the electrode materials. In the present study, a direct analysis technique to extract the absorption spectrum from the scattering without using the conventional iterative calculations, fast and accurate measurement techniques of the P-DAFS method, and applications to a typical electrode material of Li 1-x Ni 1+x O 2 , which exhibits the significant cation mixing, are described. (author)

Laser diffraction analysis of colloidal crystals

Energy Technology Data Exchange (ETDEWEB)

Sogami, Ikuo S.; Shinohara, Tadatomi; Yoshiyama, Tsuyoshi [Kyoto Sangyo Univ., Department of Physics, Kyoto (Japan)

2001-10-01

Laser diffraction analysis is made on crystallization in salt-free aqueous suspensions of highly-charged colloidal particles for semi-dilute specimens of concentration 0.1-10.0 vol%. Kossel diffraction patterns which represent faithfully accurate information on lattice symmetries in the suspensions enable us to investigate the time evolution of colloidal crystals. The results show that the crystallization proceeds by way of the following intermediate phase transitions: two-dimensional hcp structure {yields} random layer structure {yields} layer structure with one sliding degree of freedom {yields} stacking disorder structure {yields} stacking structure with multivariant periodicity {yields} fcc twin structure with twin plane (111) {yields} normal fcc structure {yields} bcc twin structure with twin plane (11-bar2) or (1-bar12) {yields} normal bcc structure. For concentrated suspensions (>2 vol %), the phase transition ceases to proceed at the normal fcc structure. (author)

Laser diffraction analysis of colloidal crystals

International Nuclear Information System (INIS)

Sogami, Ikuo S.; Shinohara, Tadatomi; Yoshiyama, Tsuyoshi

2001-01-01

Laser diffraction analysis is made on crystallization in salt-free aqueous suspensions of highly-charged colloidal particles for semi-dilute specimens of concentration 0.1-10.0 vol%. Kossel diffraction patterns which represent faithfully accurate information on lattice symmetries in the suspensions enable us to investigate the time evolution of colloidal crystals. The results show that the crystallization proceeds by way of the following intermediate phase transitions: two-dimensional hcp structure → random layer structure → layer structure with one sliding degree of freedom → stacking disorder structure → stacking structure with multivariant periodicity → fcc twin structure with twin plane (111) → normal fcc structure → bcc twin structure with twin plane (11-bar2) or (1-bar12) → normal bcc structure. For concentrated suspensions (>2 vol %), the phase transition ceases to proceed at the normal fcc structure. (author)

Grazing incidence diffraction : A review

Energy Technology Data Exchange (ETDEWEB)

Gilles, B [LTPCM, ENSEEG. St. Martin d` Heres. (France)

1996-09-01

Different Grazing Incidence Diffraction (GID) methods for the analysis of thin films and multilayer structures are reviewed in three sections: the reflectivity is developed in the first one, which includes the non-specular diffuse scattering. The second one is devoted to the extremely asymmetric Bragg diffraction and the third one to the in-plane Bragg diffraction. Analytical formulations of the scattered intensities are developed for each geometry, in the framework of the kinetical analysis as well as the dynamical theory. Experimental examples are given to illustrate the quantitative possibility of the GID techniques.

The synthesis of novel hybrid thiol-functionalized nano-structured SBA-15

International Nuclear Information System (INIS)

Hoang, Van Duc; Dang, Tuyet Phuong; Dinh, Quang Khieu; Vu, Anh Tuan; Nguyen, Huu Phu

2010-01-01

Mesoporous thiol-functionalized SBA-15 has been directly synthesized by co-condensation of tetraethyl orthosilicate (TEOS) and 3-mercaptopropyltrimethoxysilane (MPTMS) with triblock copolymer P123 as-structure-directing agent under hydrothermal conditions. Surfactant removal was performed by Soxhlet ethanol extraction. These materials have been characterized by powder x-ray diffraction (XRD), nitrogen adsorption/desorption (BET model), transmission electron microscopy (TEM), thermal analysis, infrared spectroscopy (IR) and energy-dispersive x-ray spectroscopy (EDX). The main parameters, such as the initial molar ratio of MPTMS to TEOS, the time of adding MPTMS to synthesized gel and the Soxhlet ethanol extraction on the thiol functionalized SBA-15 with high thiol content and highly ordered hexagonal mesostructure, were investigated and evaluated. The adsorption capacity of the thiol-functionalized and non-functionalized SBA-15 materials for Pb 2+ ion from aqueous solution was tested. It was found that the Pb 2+ adsorption capacity of the thiol functionalized SBA-15 is three times higher than that of non-functionalized SBA-15

Immobilization of biomolecules onto surfaces according to ultraviolet light diffraction patterns

DEFF Research Database (Denmark)

Petersen, Steffen B.; Gennaro, Ane Kold Di; Neves Petersen, Teresa

2010-01-01

We developed a method for immobilization of biomolecules onto thiol functionalized surfaces according to UV diffraction patterns. UV light-assisted molecular immobilization proceeds through the formation of free, reactive thiol groups that can bind covalently to thiol reactive surfaces. We demons......, with a fine structured interference pattern superimposed. (C) 2010 Optical Society of America...

Report from the neutron diffraction work group

International Nuclear Information System (INIS)

1978-08-01

This progress report of the neutron diffraction group at the Hahn Meitner Institute in Berlin comprises the following contributions: Three-dimensional critical properties of CsNiF 3 around the Neel point; Spin waves in CsNiF 3 with an applied magnetic field; Solitons in CsNiF 3 : Their experimental evidence and their thermodynamics; Neutron diffraction study of DAG at very low temperatures and in external magnetic field; Neutron diffraction investigation of tricritical behaviour in DyPO 4 ; Crystalline modifications and structural phase transitions of NaOH; Gitterdynamik von Cerhydrid; Investigation of the ferroelectric-ferroelastic phase transition in KH 2 PO 4 and RbH 2 PO 4 by means of γ-ray diffractometry; A γ-ray diffractometer for systematic measurements of absolute structure factors; Electron density in pyrite by combined γ-ray and neutron diffraction measurements: Thermal parameters from short wavelength neutron data; Accurate determination of temperature parameters from neutron diffraction data: Direct observation of the thermal diffuse scattering from silicon using perfect crystals; A Compton spectrometer for momentum density studies using 412 keV γ-radiation; Investigation of the electronic structure of Niobiumhydrides by means of gamma-ray Compton scattering; Interpretation of Compton profile data in position space; High resolution neutron scattering measurements on single crystals using a horizontally bent monochromator and a multidetecter; Statistical analysis of neutron diffraction studies of proteins. (orig.) [de

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

2012-05-01

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. © 2012 International Union of Crystallography

Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory

DEFF Research Database (Denmark)

Hempler, Daniela; Schmidt, Martin U.; Van De Streek, Jacco

2017-01-01

More than 600 molecular crystal structures with correct, incorrect and uncertain space-group symmetry were energy-minimized with dispersion-corrected density functional theory (DFT-D, PBE-D3). For the purpose of determining the correct space-group symmetry the required tolerance on the atomic...... with missed symmetry were investigated by dispersion-corrected density functional theory. In 98.5% of the cases the correct space group is found....

Electron diffraction and resistivity measurements on the one-dimensional orthorhombic and monoclinic structures of TaS3

International Nuclear Information System (INIS)

Roucau, C.; Ayroles, R.; Monceau, P.

1980-01-01

Electron diffraction patterns are obtained of the orthorhombic and monoclinic structures of TaS 3 . For the orthorhombic structure one set of superlattice spots is observed at (l+-0.5)a*, (m+-0.125)b*, (n+-0.25)c* below 210 K. For the monoclinic structure two sets of superlattice spots are observed, the first one at la*, (m+-0.253)b*, nc* below 240 K, the second one at (l+-0.5)a*, (m+-0.245)b*, (n+-0.5)c* below 160 K. Diffuse scattering lines are present for the two structures. Resistivity measurements are performed on crystals with the two structures which show strong increase of the resistivity indicating metal-semiconducting transitions at the same temperatures where the superlattice spots appear. These transitions are interpreted as successive Peierls transitions on the different types of chains of TaS 3 . Also electron diffraction patterns are shown of NbSe 3 at very low temperatures where the two charge density waves that occur at 145 and 59 K are formed. A comparison is given between TaS 3 and NbSe 3 . (author)

Solid-state structural properties of 2,4,6-trimethoxybenzene derivatives, determined directly from powder X-ray diffraction data in conjunction with other techniques

International Nuclear Information System (INIS)

Pan Zhigang; Xu Mingcan; Cheung, Eugene Y.; Platts, James A.; Harris, Kenneth D.M.; Constable, Edwin C.; Housecroft, Catherine E.

2006-01-01

Structural properties of 2,4,6-trimethoxybenzaldehyde, 2,4,6-trimethoxybenzyl alcohol and 2,4,6-trimethoxyacetophenone have been determined directly from powder X-ray diffraction data, using the direct-space Genetic Algorithm (GA) technique for structure solution followed by Rietveld refinement. Structural similarities and contrasts within this family of materials are elucidated. The work illustrates the value of utilizing information from other sources, including spectroscopic data and computational techniques, as a means of augmenting the structural knowledge established from the powder X-ray diffraction data

Frequency analysis for modulation-enhanced powder diffraction.

Science.gov (United States)

Chernyshov, Dmitry; Dyadkin, Vadim; van Beek, Wouter; Urakawa, Atsushi

2016-07-01

Periodic modulation of external conditions on a crystalline sample with a consequent analysis of periodic diffraction response has been recently proposed as a tool to enhance experimental sensitivity for minor structural changes. Here the intensity distributions for both a linear and nonlinear structural response induced by a symmetric and periodic stimulus are analysed. The analysis is further extended for powder diffraction when an external perturbation changes not only the intensity of Bragg lines but also their positions. The derived results should serve as a basis for a quantitative modelling of modulation-enhanced diffraction data measured in real conditions.

Development of materials science by Ab initio powder diffraction analysis

International Nuclear Information System (INIS)

Fujii, Kotaro

2015-01-01

Crystal structure is most important information to understand properties and behavior of target materials. Technique to analyze unknown crystal structures from powder diffraction data (ab initio powder diffraction analysis) enables us to reveal crystal structures of target materials even we cannot obtain a single crystal. In the present article, three examples are introduced to show the power of this technique in the field of materials sciences. The first example is dehydration/hydration of the pharmaceutically relevant material erythrocycin A. In this example, crystal structures of two anhydrous phases were determined from synchrotron X-ray powder diffraction data and their different dehydration/hydration properties were understood from the crystal structures. In the second example, a crystal structure of a three dimensional metal-organic-framework prepared by a mechanochemical reaction was determined from laboratory X-ray powder diffraction data and the reaction scheme has been revealed. In the third example, a crystal structure of a novel oxide-ion conductor of a new structure family was determined from synchrotron X-ray and neutron powder diffraction data which gave an important information to understand the mechanism of the oxide-ion conduction. (author)

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......, is a superposition of G- and A-type structures of the form 0.90 Gx+0.34 Gy+0.28 Az. The corresponding magnetic space group is P2'1/c....

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.

Structure, magnetic properties, polarized neutron diffraction, and theoretical study of a copper(II) cubane.

Science.gov (United States)

Aronica, Christophe; Chumakov, Yurii; Jeanneau, Erwann; Luneau, Dominique; Neugebauer, Petr; Barra, Anne-Laure; Gillon, Béatrice; Goujon, Antoine; Cousson, Alain; Tercero, Javier; Ruiz, Eliseo

2008-01-01

The paper reports the synthesis, X-ray and neutron diffraction crystal structures, magnetic properties, high field-high frequency EPR (HF-EPR), spin density and theoretical description of the tetranuclear CuII complex [Cu4L4] with cubane-like structure (LH2=1,1,1-trifluoro-7-hydroxy-4-methyl-5-aza-hept-3-en-2-one). The simulation of the magnetic behavior gives a predominant ferromagnetic interaction J1 (+30.5 cm(-1)) and a weak antiferromagnetic interaction J2 (-5.5 cm(-1)), which correspond to short and long Cu-Cu distances, respectively, as evidence from the crystal structure [see formulate in text]. It is in agreement with DFT calculations and with the saturation magnetization value of an S=2 ground spin state. HF-EPR measurements at low temperatures (5 to 30 K) provide evidence for a negative axial zero-field splitting parameter D (-0.25+/-0.01 cm(-1)) plus a small rhombic term E (0.025+/-0.001 cm(-1), E/D = 0.1). The experimental spin distribution from polarized neutron diffraction is mainly located in the basal plane of the CuII ion with a distortion of yz-type for one CuII ion. Delocalization on the ligand (L) is observed but to a smaller extent than expected from DFT calculations.

Crystallographic structures of absorbates and neutron diffraction

International Nuclear Information System (INIS)

Marti, C.; Thorel, P.

1975-01-01

The advantage of neutron diffraction is that it is possible to work at any pressure and therefore to study an adsorbant-adsorbate couple within a wide pressure and temperature range and at thermodynamic equilibrium. Nitrogen adsorbed on graphite and CF 4 adsorbed on graphite were measured [fr

Axial and focal-plane diffraction catastrophe integrals

International Nuclear Information System (INIS)

Berry, M V; Howls, C J

2010-01-01

Exact expressions in terms of Bessel functions are found for some of the diffraction catastrophe integrals that decorate caustics in optics and mechanics. These are the axial and focal-plane sections of the elliptic and hyperbolic umbilic diffraction catastrophes, and symmetric elliptic and hyperbolic unfoldings of the X 9 diffraction catastrophes. These representations reveal unexpected relations between the integrals.

THE DECISION OF FORM FOR DIFFRACTIVE STRUCTURES IN THE PROBLEM OF SCATTERING OF RADIO WAVES.

Directory of Open Access Journals (Sweden)

A. P. Preobrazhensky

2017-02-01

Full Text Available This paper considers the problem of scattering of electromagnetic waves in different diffraction structures. The solution of the scattering problem is based on the method of integral equations. On diagrams of backscattering at various frequencies of the incident wave, the decision about the form of the object is carried out.

Single Hit Energy-resolved Laue Diffraction

Energy Technology Data Exchange (ETDEWEB)

Patel, Shamim; Suggit, Matthew J.; Stubley, Paul G.; Ciricosta, Orlando; Wark, Justin S.; Higginbotham, Andrew [Clarendon Laboratory, Department of Physics, University of Oxford, Parks Road, Oxford OX1 3PU (United Kingdom); Hawreliak, James A.; Collins, Gilbert W.; Eggert, Jon H. [Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); Comley, Andrew J.; Foster, John M. [Atomic Weapons Establishment, Aldermaston, Reading RG7 4PR (United Kingdom)

2015-05-15

In situ white light Laue diffraction has been successfully used to interrogate the structure of single crystal materials undergoing rapid (nanosecond) dynamic compression up to megabar pressures. However, information on strain state accessible via this technique is limited, reducing its applicability for a range of applications. We present an extension to the existing Laue diffraction platform in which we record the photon energy of a subset of diffraction peaks. This allows for a measurement of the longitudinal and transverse strains in situ during compression. Consequently, we demonstrate measurement of volumetric compression of the unit cell, in addition to the limited aspect ratio information accessible in conventional white light Laue. We present preliminary results for silicon, where only an elastic strain is observed. VISAR measurements show the presence of a two wave structure and measurements show that material downstream of the second wave does not contribute to the observed diffraction peaks, supporting the idea that this material may be highly disordered, or has undergone large scale rotation.

Single Hit Energy-resolved Laue Diffraction

International Nuclear Information System (INIS)

Patel, Shamim; Suggit, Matthew J.; Stubley, Paul G.; Ciricosta, Orlando; Wark, Justin S.; Higginbotham, Andrew; Hawreliak, James A.; Collins, Gilbert W.; Eggert, Jon H.; Comley, Andrew J.; Foster, John M.

2015-01-01

In situ white light Laue diffraction has been successfully used to interrogate the structure of single crystal materials undergoing rapid (nanosecond) dynamic compression up to megabar pressures. However, information on strain state accessible via this technique is limited, reducing its applicability for a range of applications. We present an extension to the existing Laue diffraction platform in which we record the photon energy of a subset of diffraction peaks. This allows for a measurement of the longitudinal and transverse strains in situ during compression. Consequently, we demonstrate measurement of volumetric compression of the unit cell, in addition to the limited aspect ratio information accessible in conventional white light Laue. We present preliminary results for silicon, where only an elastic strain is observed. VISAR measurements show the presence of a two wave structure and measurements show that material downstream of the second wave does not contribute to the observed diffraction peaks, supporting the idea that this material may be highly disordered, or has undergone large scale rotation

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.

Comparison of dissimilarity measures for cluster analysis of X-ray diffraction data from combinatorial libraries

Science.gov (United States)

Iwasaki, Yuma; Kusne, A. Gilad; Takeuchi, Ichiro

2017-12-01

Machine learning techniques have proven invaluable to manage the ever growing volume of materials research data produced as developments continue in high-throughput materials simulation, fabrication, and characterization. In particular, machine learning techniques have been demonstrated for their utility in rapidly and automatically identifying potential composition-phase maps from structural data characterization of composition spread libraries, enabling rapid materials fabrication-structure-property analysis and functional materials discovery. A key issue in development of an automated phase-diagram determination method is the choice of dissimilarity measure, or kernel function. The desired measure reduces the impact of confounding structural data issues on analysis performance. The issues include peak height changes and peak shifting due to lattice constant change as a function of composition. In this work, we investigate the choice of dissimilarity measure in X-ray diffraction-based structure analysis and the choice of measure's performance impact on automatic composition-phase map determination. Nine dissimilarity measures are investigated for their impact in analyzing X-ray diffraction patterns for a Fe-Co-Ni ternary alloy composition spread. The cosine, Pearson correlation coefficient, and Jensen-Shannon divergence measures are shown to provide the best performance in the presence of peak height change and peak shifting (due to lattice constant change) when the magnitude of peak shifting is unknown. With prior knowledge of the maximum peak shifting, dynamic time warping in a normalized constrained mode provides the best performance. This work also serves to demonstrate a strategy for rapid analysis of a large number of X-ray diffraction patterns in general beyond data from combinatorial libraries.

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.

Liquid ammonia: Molecular correlation functions from x-ray diffraction

International Nuclear Information System (INIS)

Narten, A.H.

1977-01-01

For nearly spherical molecules the x-ray scattering from liquids yields structure and correlation functions for molecular centers. The distribution of electron density in an ammonia molecular is very nearly spherical, and orientational correlation between molecules in the liquid is not ''seen'' by x rays. Structure and correlation functions for molecular centers (nitrogen atoms) are derived from x-ray data on liquid NH 3 at 4 degreeC and tabulated. They provide a sensitive test for future work on a molecular theory of liquid ammonia

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. Copyright © 2015 European Peptide Society and John Wiley & Sons, Ltd.

Structure of lamellar lipid domains and corneocyte envelopes of murine stratum corneum. An X-ray diffraction study

International Nuclear Information System (INIS)

White, S.H.; Mirejovsky, D.; King, G.I.

1988-01-01

The lipid of the outermost layer of the skin is confined largely to the extracellular spaces surrounding the corneocytes of the stratum corneum where it forms a multilamellar adhesive matrix to act as the major permeability barrier of the skin. Knowledge of the molecular architecture of these intercellular domains is important for understanding various skin pathologies and their treatment, percutaneous drug delivery, and the cosmetic maintenance of the skin. The authors have surveyed by X-ray diffraction the structure of the intercellular domains and the extracted lipids of murine stratum corneum (SC) at 25, 45, and 70 0 C which are temperatures in the vicinity of known thermal phase transitions. The intercellular domains produce lamellar diffraction patterns with a Bragg spacing of 131 +/- 2 A. Lipid extracted from the SC and dispersed in excess water does not produce a simple lamellar diffraction pattern at any temperature studied, however. This and other facts suggest that another component, probably a protein, must be present to control the architecture of the intercellular lipid domains. They have also obtained diffraction patterns attributable to the protein envelopes of the corneocytes. The patterns suggest a β-pleated sheet organizational scheme. No diffraction patterns were observed that could be attributed to keratin

Microbeam high-resolution diffraction and x-ray standing wave methods applied to semiconductor structures

International Nuclear Information System (INIS)

Kazimirov, A; Bilderback, D H; Huang, R; Sirenko, A; Ougazzaden, A

2004-01-01

A new approach to conditioning x-ray microbeams for high angular resolution x-ray diffraction and scattering techniques is introduced. We combined focusing optics (one-bounce imaging capillary) and post-focusing collimating optics (miniature Si(004) channel-cut crystal) to generate an x-ray microbeam with a size of 10 μm and ultimate angular resolution of 14 μrad. The microbeam was used to analyse the strain in sub-micron thick InGaAsP epitaxial layers grown on an InP(100) substrate by the selective area growth technique in narrow openings between the oxide stripes. For the structures for which the diffraction peaks from the substrate and the film overlap, the x-ray standing wave technique was applied for precise measurements of the strain with a Δd/d resolution of better than 10 -4 . (rapid communication)

Crystallization and preliminary X-ray diffraction analysis of maize aldose reductase

Energy Technology Data Exchange (ETDEWEB)

Kiyota, Eduardo [Laboratório de Biologia Estrutural, Instituto de Química, Universidade Estadual de Campinas, CP 6154, 13083-970 Campinas-SP (Brazil); Centro de Biologia Molecular e Engenharia Genética, Universidade Estadual de Campinas, Campinas-SP (Brazil); Sousa, Sylvia Morais de [Centro de Biologia Molecular e Engenharia Genética, Universidade Estadual de Campinas, Campinas-SP (Brazil); Santos, Marcelo Leite dos; Costa Lima, Aline da [Laboratório de Biologia Estrutural, Instituto de Química, Universidade Estadual de Campinas, CP 6154, 13083-970 Campinas-SP (Brazil); Menossi, Marcelo [Departamento de Genética e Evolução, Instituto de Biologia, Universidade Estadual de Campinas, Campinas-SP (Brazil); Yunes, José Andrés [Laboratório de Biologia Molecular, Centro Infantil Boldrini, Campinas-SP (Brazil); Aparicio, Ricardo, E-mail: aparicio@iqm.unicamp.br [Laboratório de Biologia Estrutural, Instituto de Química, Universidade Estadual de Campinas, CP 6154, 13083-970 Campinas-SP (Brazil)

2007-11-01

Preliminary X-ray diffraction studies of apo maize aldose reductase at 2.0 Å resolution are reported. Maize aldose reductase (AR) is a member of the aldo-keto reductase superfamily. In contrast to human AR, maize AR seems to prefer the conversion of sorbitol into glucose. The apoenzyme was crystallized in space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 47.2, b = 54.5, c = 100.6 Å and one molecule in the asymmetric unit. Synchrotron X-ray diffraction data were collected and a final resolution limit of 2.0 Å was obtained after data reduction. Phasing was carried out by an automated molecular-replacement procedure and structural refinement is currently in progress. The refined structure is expected to shed light on the functional/enzymatic mechanism and the unusual activities of maize AR.

Crystallization and preliminary X-ray diffraction analysis of maize aldose reductase

International Nuclear Information System (INIS)

Kiyota, Eduardo; Sousa, Sylvia Morais de; Santos, Marcelo Leite dos; Costa Lima, Aline da; Menossi, Marcelo; Yunes, José Andrés; Aparicio, Ricardo

2007-01-01

Preliminary X-ray diffraction studies of apo maize aldose reductase at 2.0 Å resolution are reported. Maize aldose reductase (AR) is a member of the aldo-keto reductase superfamily. In contrast to human AR, maize AR seems to prefer the conversion of sorbitol into glucose. The apoenzyme was crystallized in space group P2 1 2 1 2 1 , with unit-cell parameters a = 47.2, b = 54.5, c = 100.6 Å and one molecule in the asymmetric unit. Synchrotron X-ray diffraction data were collected and a final resolution limit of 2.0 Å was obtained after data reduction. Phasing was carried out by an automated molecular-replacement procedure and structural refinement is currently in progress. The refined structure is expected to shed light on the functional/enzymatic mechanism and the unusual activities of maize AR

Structural phase transition in lanthanum gallate as studied by Raman and X-ray diffraction measurements

Energy Technology Data Exchange (ETDEWEB)

Dhak, P.; Pramanik, P. [Department of Chemistry, Indian Institute of Technology, Kharagpur 721302 (India); Bhattacharya, S.; Roy, Anushree [Department of Physics, Indian Institute of Technology, Kharagpur 721302 (India); Achary, S.N.; Tyagi, A.K. [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India)

2011-08-15

Lanthanum gallate (LaGaO{sub 3}) is known to undergo orthorhombic to rhombohedral first order phase transition at 150 C. In this article we have shown that by introducing 2% La deficiency in the system, coexistence of above two phases can be obtained at lower temperature and a complete phase transition occurs at 200 C. The evolution of structural parameters of the system with temperature is reported from X-ray diffraction measurements and Rietveld analysis of the diffraction patterns. The change in local octahedral distortion due to 2% La deficiency is revealed through the shift in the phonon modes of GaO{sub 6} octahedra, in both orthorhombic and rhombohedral phase. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Structure determination by photoelectron diffraction of small molecules on surfaces

International Nuclear Information System (INIS)

Booth, N.A.

1998-05-01

The synchrotron radiation based technique of Photoelectron Diffraction (PhD) has been applied to three adsorption systems. Structure determinations, are presented for each system which involve the adsorption of small molecules on the low index {110} plane of single crystal Cu and Ni substrates. For the NH 3 -Cu(110) system PhD was successful in determining a N-Cu bondlength of 2.05 ± 0.03 A as well as values for the anisotropic vibrational amplitudes of the N and an expansion of the 1st to 2nd Cu substrate layer spacing from the bulk value of 0.08 ± 0.08 A. The most significant and surprising structural parameter determined for this system was that the N atom occupies an asymmetric adsorption site. Rather than being situated in the expected high symmetry atop site the N atom was found to be offset parallel to the surface by 0.37 ± 0.12 A in the [001] azimuth. In studying the glycine-Cu(110) system the adsorption structure of an amino-acid has been quantified. The local adsorption geometries of all the atoms involved in the molecule to surface bond have been determined. The glycine molecule is found to be bonded to the surface via both its amino and carboxylate functional groups. The molecule straddles two [11-bar0] rows of the Cu substrate. The two O atoms are found to be in identical sites both approximately atop Cu atoms on the [11-bar0] rows offset parallel to the surface by 0.80 ± 0.05 A in the [001] azimuth, the O-Cu bondlength was found to be 2.03 ± 0.05 A. The N atom was also found to adsorb in an approximately atop geometry but offset parallel to the surface by 0.24 ± 0.10A in the [11-bar0] direction, the N-Cu bondlength was found to be 2.05± 0.05 A. PhD was unsuccessful in determining the positions of the two C atoms that form a bridge between the two functional groups bonded to the surface due to difficulties in separating the two inequivalent contributions to the final intensity modulation function. For the CN-Ni(110) system both PhD and Near Edge

Lattice-parameter-difference measurement of heteroepitaxial structures by means of extremely asymmetrical Bragg diffraction

International Nuclear Information System (INIS)

Pietsch, U.; Borchard, W.

1987-01-01

The sensitivity of measurements of the lattice-parameter difference in monocrystalline heterostructures can be enhanced by use of an extremely asymmetrical diffraction geometry. If the angle of incidence is somewhat higher than the critical angle for total external reflection, the Bragg peak is shifted from the position calculated by kinematic theory. The amount of shift depends on the angle of incidence as well as on the mass density of the material used. For heteroepitaxial structures both the layer and the substrate peaks are shifted but by different amounts. Therefore it becomes possible to characterize layers of totally lattice-matched structures also. (orig.)

Survival probability for diffractive dijet production in p anti p collisions from next-to-leading order calculations

International Nuclear Information System (INIS)

Klasen, M.; Kramer, G.

2009-08-01

We perform next-to-leading order calculations of the single-diffractive and non-diffractive cross sections for dijet production in proton-antiproton collisions at the Tevatron. By comparing their ratio to the data published by the CDF collaboration for two different center-of-mass energies, we deduce the rapidity-gap survival probability as a function of the momentum fraction of the parton in the antiproton. Assuming Regge factorization, this probability can be interpreted as a suppression factor for the diffractive structure function measured in deep-inelastic scattering at HERA. In contrast to the observations for photoproduction, the suppression factor in protonantiproton collisions depends on the momentum fraction of the parton in the Pomeron even at next-to-leading order. (orig.)

X-ray Laue diffraction with allowance for second derivatives of amplitudes in dynamical diffraction equations

International Nuclear Information System (INIS)

Balyan, M.K.

2014-01-01

Asymmetrical Laue diffraction in a perfect crystal with a plane entrance surface is considered. The second derivatives of amplitudes in the direction, perpendicular to diffraction plane in the dynamical diffraction equations are taken into account. Using the corresponding Green function a general form for the amplitude of diffracted wave in the crystal is derived. The sizes of the source in both directions as well as the source of crystal distance and non-monochromaticity of the radiation incident on the crystal are taken into account. On the basis of obtained expression the coherent properties of the field depending on the sizes of the source and on the width of the spectrum of the incident radiation are analyzed. Taking into account the second derivatives of amplitudes with respect to the direction, perpendicular to the diffraction plane, the time dependent propagation equations for an X-ray pulse in a perfect crystal are given

Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase

OpenAIRE

De Almeida, Wagner B.

2000-01-01

The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies. Comparison between theoretical results and those obtained experimentally in the gas phase can ma...

Theoretical review of diffractive phenomena

International Nuclear Information System (INIS)

Golec-Biernat, K.

2005-01-01

We review QCD based descriptions of diffractive deep inelastic scattering emphasising the role of models with parton saturation. These models provide natural explanation of such experimentally observed facts as the constant ratio of σ diff /σ tot as a function of the Bjorken variable x, and Regge factorization of diffractive parton distributions. The Ingelman-Schlein model and the soft color interaction model are also presented

Polarisation resonance in X-ray diffraction

International Nuclear Information System (INIS)

Goodman, P.; Paterson, D.; Matheson, S.

1994-01-01

The study of crystal structures by means of dynamic X-ray diffraction has placed a challenge to theoreticians to revise the X-ray diffraction theory based on Maxwell's equation. In this paper the feasibility of using 'polarisation resonance' as a tool in the determination of absolute configuration for asymmetric structures is investigated. Two (left- and right-handed), σ + and σ- , circular polarization states for 3-beam conditions are considered. Moreover, extending interaction into the 3 rd. dimension (normal to the beam) opens the possibility of absolute configuration determination of asymmetric structures in 3 dimensions. The computational scheme used is shown in terms of scattering diagrams. 7 refs., 1 tab., 6 figs

Quantitative structure factor and density measurements of high-pressure fluids in diamond anvil cells by x-ray diffraction: Argon and water

International Nuclear Information System (INIS)

Eggert, Jon H.; Weck, Gunnar; Loubeyre, Paul; Mezouar, Mohamed

2002-01-01

We report quantitatively accurate high-pressure, structure-factor measurements of fluids in diamond anvil cells (DAC's) using x-ray diffraction. In the analysis of our diffraction data, we found it possible (and necessary) to determine the density directly. Thus, we also present a diffraction-based determination of the equation of state for fluid water. The analysis of these measurements is difficult since the diamond anvils are many times as thick as the sample and excessive care must be taken in the background subtraction. Due to the novel nature of the experiment and the complexity of the analysis, this paper is concerned primarily with a careful exposition of our analytical methods. Our analysis is applicable to both atomic and molecular fluids and glasses, and we present results for the structure factor and density of two relatively low-Z liquids: argon and water. In order to validate our methods we present an extensive comparison of our measurements on water at P≅0 in a DAC to recent state-of-the-art x-ray and neutron diffraction experiments and to first-principles simulations at ambient conditions

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...

Density-driven structural transformations in network forming glasses: a high-pressure neutron diffraction study of GeO2 glass up to 17.5 GPa

International Nuclear Information System (INIS)

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

2012-01-01

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 ≃ 5 GPa, is associated with a reorganization of GeO 4 units. The second, extending over the range from ≃ 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.

Structure of a Trypanosoma brucei α/β-hydrolase fold protein with unknown function

International Nuclear Information System (INIS)

Merritt, Ethan A.; Holmes, Margaret; Buckner, Frederick S.; Van Voorhis, Wesley C.; Quartly, Erin; Phizicky, Eric M.; Lauricella, Angela; Luft, Joseph; DeTitta, George; Neely, Helen; Zucker, Frank; Hol, Wim G. J.

2008-01-01

T. brucei gene Tb10.6k15.0140 codes for an α/β-hydrolase fold protein of unknown function. The 2.2 Å crystal structure shows that members of this sequence family retain a conserved Ser residue at the expected site of a catalytic nucleophile, but that trypanosomatid sequences lack structural homologs for the other expected residues of the catalytic triad. The structure of a structural genomics target protein, Tbru020260AAA from Trypanosoma brucei, has been determined to a resolution of 2.2 Å using multiple-wavelength anomalous diffraction at the Se K edge. This protein belongs to Pfam sequence family PF08538 and is only distantly related to previously studied members of the α/β-hydrolase fold family. Structural superposition onto representative α/β-hydrolase fold proteins of known function indicates that a possible catalytic nucleophile, Ser116 in the T. brucei protein, lies at the expected location. However, the present structure and by extension the other trypanosomatid members of this sequence family have neither sequence nor structural similarity at the location of other active-site residues typical for proteins with this fold. Together with the presence of an additional domain between strands β6 and β7 that is conserved in trypanosomatid genomes, this suggests that the function of these homologs has diverged from other members of the fold family

HRTEM and neutron diffraction study of LixMo5O17: From the ribbon (x=5) structure to the rock salt (x=12) structure

International Nuclear Information System (INIS)

Lebedev, O.I.; Caignaert, V.; Raveau, B.; Pop, N.; Gozzo, F.; Van Tendeloo, G.; Pralong, V.

2011-01-01

Structure determination of the fully intercalated phase Li 12 Mo 5 O 17 and of the deintercalated oxide Li 5 Mo 5 O 17 has been carried out by electron microscopy and neutron powder diffraction. The reversible topotactic transformation between the ordered rock salt structure of the former and the ribbon structure of the latter (closely related to that of Li 4 Mo 5 O 17 ) is explained on the following basis: both structures can be described as strips built up as an assembly of infinite ribbons of MoO 6 octahedra that are five octahedra thick, and that differ by slight displacements of the octahedral ribbons. We show that the electrochemical behavior of the Li x Mo 5 O 17 system is based on two sorts of Li + sites; those that are located within the strips between the ribbons, and those that are located at the border of the strips. The high rate of Li intercalation in this oxide and its reversibility are discussed in terms of its peculiar structure. -- Graphical abstract: Structure determination of the fully intercalated phase Li 12 Mo 5 O 17 and of the deintercalated oxide Li 5 Mo 5 O 17 has been carried out by electron microscopy and neutron powder diffraction. The reversible topotactic transformation between the ordered rock salt structure of the former and the ribbon structure of the latter is explained on the following basis: both structures can be described as strips built up as an assembly of infinite ribbons of MoO 6 octahedra that are five octahedra thick, and that differ by slight displacements of the octahedral ribbons. We show that the electrochemical behavior of the Li x Mo 5 O 17 system is based on two sorts of Li + sites; those that are located within the strips between the ribbons, and those that are located at the border of the strips. The high rate of Li intercalation in this oxide and its reversibility are discussed in terms of its peculiar structure. Research highlights: → Electron microscopy and neutron powder diffraction structure determination

Study of local structure by DAFS

International Nuclear Information System (INIS)

Mizuki, Jun-ichiro

1997-01-01

We will describe a rather new X-ray structural technique, Diffraction Anomalous Fine Structure (DAFS), in which the Bragg diffraction intensities of a fixed momentum transfer is measured as a function of the incident X-ray energy. This technique can provide the same short-range structural information as XAFS. Because DAFS combines the capabilities of diffraction and XAFS into a single technique, it has two enhanced sensitivities compared to the separate technique. These are 'spatial selectivity' and 'site selectivity'. In this chapter semiconductor interface structure study as an example for spatial selectivity and structural study of high Tc superconductor as an example for site selectivity will be shown. (author)

Comparative study of macrotexture analysis using X-ray diffraction and electron backscattered diffraction techniques

International Nuclear Information System (INIS)

Serna, Marilene Morelli

2002-01-01

The macrotexture is one of the main characteristics in metallic materials, which the physical properties depend on the crystallographic direction. The analysis of the macrotexture to middles of the decade of 80 was just accomplished by the techniques of Xray diffraction and neutrons diffraction. The possibility of the analysis of the macrotexture using, the technique of electron backscattering diffraction in the scanning electronic microscope, that allowed to correlate the measure of the orientation with its location in the micro structure, was a very welcome tool in the area of engineering of materials. In this work it was studied the theoretical aspects of the two techniques and it was used of both techniques for the analysis of the macrotexture of aluminum sheets 1050 and 3003 with intensity, measured through the texture index 'J', from 2.00 to 5.00. The results obtained by the two techniques were shown reasonably similar, being considered that the statistics of the data obtained by the technique of electron backscatter diffraction is much inferior to the obtained by the X-ray diffraction. (author)

Structure determination of disordered organic molecules on surfaces from the Bragg spots of low-energy electron diffraction and total energy calculations

International Nuclear Information System (INIS)

Poon, H.C.; Weinert, M.; Saldin, D.K.; Stacchiola, D.; Zheng, T.; Tysoe, W.T.

2004-01-01

We show that an analysis of the intensity versus energy variation of Bragg spots due to low-energy electron diffraction from a disordered overlayer of molecules on a crystal surface allows a much more convenient method of determining the local adsorption geometries of such molecules than previously analyzed weak diffuse diffraction patterns. For the case of methanol on Pd(111), we show that the geometry determined by this means from experimental diffraction data is in excellent agreement with the predictions of density functional total energy calculations

A new bridge technique for neutron tomography and diffraction measurements

International Nuclear Information System (INIS)

Burca, G.; James, J.A.; Kockelmann, W.; Fitzpatrick, M.E.; Zhang, S.Y.; Hovind, J.; Langh, R. van

2011-01-01

An attractive feature of neutron techniques is the ability to identify hidden materials and structures inside engineering components and objects of art and archaeology. Bearing this in mind we are investigating a new technique, 'Tomography Driven Diffraction' (TDD), that exploits tomography data to guide diffraction experiments on samples with complex structures and shapes. The technique can be used utilising combinations of individual tomography and diffraction instruments, such as NEUTRA (PSI, CH) and ENGIN-X (ISIS, UK), but is also suitable for new combined imaging and diffraction instruments such as the JEEP synchrotron engineering instrument (DIAMOND, UK) and the proposed IMAT neutron imaging and diffraction instrument (ISIS, UK).

Dedicated software for diffractive optics design and simulation

International Nuclear Information System (INIS)

Firsov, A; Brzhezinskaya, M; Erko, A; Firsov, A; Svintsov, A

2013-01-01

An efficient software package for the structure design and simulation of imaging properties of diffraction optical elements has been developed. It operates with point source and consists of: the ZON software, to calculate the structure of an optical element in transmission and reflection; the KRGF software, to simulate the diffraction properties of an ideal optical element with point source; the DS software, to calculate the diffraction properties by taking into consideration material and shadowing effects. Optional software allows simulation with a real non-point source. Zone plate thickness profile, source shape as well as substrate curvature are considered in this calculation. This is especially important for the diffractive focusing elements and gratings at a total external reflection, given that the lateral size of the structure can be up to 1 m. The program package can be used in combination with the Nanomaker software to prepare data for ion and e-beam surface modifications and corrections.

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.

Developments in diffraction databases

International Nuclear Information System (INIS)

Jenkins, R.

1999-01-01

Full text: There are a number of databases available to the diffraction community. Two of the more important of these are the Powder Diffraction File (PDF) maintained by the International Centre for Diffraction Data (ICDD), and the Inorganic Crystal Structure Database (ICSD) maintained by Fachsinformationzentrum (FIZ, Karlsruhe). In application, the PDF has been used as an indispensable tool in phase identification and identification of unknowns. The ICSD database has extensive and explicit reference to the structures of compounds: atomic coordinates, space group and even thermal vibration parameters. A similar database, but for organic compounds, is maintained by the Cambridge Crystallographic Data Centre. These databases are often used as independent sources of information. However, little thought has been given on how to exploit the combined properties of structural database tools. A recently completed agreement between ICDD and FIZ, plus ICDD and Cambridge, provides a first step in complementary use of the PDF and the ICSD databases. The focus of this paper (as indicated below) is to examine ways of exploiting the combined properties of both databases. In 1996, there were approximately 76,000 entries in the PDF and approximately 43,000 entries in the ICSD database. The ICSD database has now been used to calculate entries in the PDF. Thus, to derive d-spacing and peak intensity data requires the synthesis of full diffraction patterns, i.e., we use the structural data in the ICSD database and then add instrumental resolution information. The combined data from PDF and ICSD can be effectively used in many ways. For example, we can calculate PDF data for an ideally random crystal distribution and also in the absence of preferred orientation. Again, we can use systematic studies of intermediate members in solid solutions series to help produce reliable quantitative phase analyses. In some cases, we can study how solid solution properties vary with composition and

X-ray diffraction study of surface-layer structure in parallel grazing rays

International Nuclear Information System (INIS)

Shtypulyak, N.I.; Yakimov, I.I.; Litvintsev, V.V.

1989-01-01

An x-ray diffraction method is described for study of thin polycrystalline and amorphous films and surface layers in an extremely asymmetrical diffraction system in parallel grazing rays using a DRON-3.0 diffractometer. The minimum grazing angles correspond to diffraction under conditions of total external reflection and a layer depth of ∼ 2.5-8 nm

The Crystal Structure of the Malaria Pigment Hemozoin as Elucidated by X-ray Powder Diffraction

DEFF Research Database (Denmark)

Straasø, Tine

survival. Successful inhibition of hemozoin crystallization will lead to parasitic death and thus break the cycle. The aim of this thesis is to elucidate the structure of hemozoin by means of X-ray diffraction techniques. Knowledge of the structure will help facilitate intelligent drug design in the future....... 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...

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...... 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....

Feasibility of one-shot-per-crystal structure determination using Laue diffraction

Energy Technology Data Exchange (ETDEWEB)

Cornaby, Sterling [School of Applied and Engineering Physics, Cornell University, Ithaca, New York (United States); CHESS (Cornell High Energy Synchrotron Source), Cornell University, Ithaca, New York (United States); Szebenyi, Doletha M. E. [MacCHESS (Macromolecular Diffraction Facilities at CHESS), Cornell University, Ithaca, New York (United States); Smilgies, Detlef-M. [CHESS (Cornell High Energy Synchrotron Source), Cornell University, Ithaca, New York (United States); Schuller, David J.; Gillilan, Richard; Hao, Quan [MacCHESS (Macromolecular Diffraction Facilities at CHESS), Cornell University, Ithaca, New York (United States); Bilderback, Donald H., E-mail: dhb2@cornell.edu [School of Applied and Engineering Physics, Cornell University, Ithaca, New York (United States); CHESS (Cornell High Energy Synchrotron Source), Cornell University, Ithaca, New York (United States)

2010-01-01

Structure determination was successfully carried out using single Laue exposures from a group of lysozyme crystals. The Laue method may be a viable option for collection of one-shot-per-crystal data from microcrystals. Crystal size is an important factor in determining the number of diffraction patterns which may be obtained from a protein crystal before severe radiation damage sets in. As crystal dimensions decrease this number is reduced, eventually falling to one, at which point a complete data set must be assembled using data from multiple crystals. When only a single exposure is to be collected from each crystal, the polychromatic Laue technique may be preferable to monochromatic methods owing to its simultaneous recording of a large number of fully recorded reflections per image. To assess the feasibility of solving structures using single Laue images from multiple crystals, data were collected using a ‘pink’ beam at the CHESS D1 station from groups of lysozyme crystals with dimensions of the order of 20–30 µm mounted on MicroMesh grids. Single-shot Laue data were used for structure determination by molecular replacement and correct solutions were obtained even when as few as five crystals were used.

Feasibility of one-shot-per-crystal structure determination using Laue diffraction

International Nuclear Information System (INIS)

Cornaby, Sterling; Szebenyi, Doletha M. E.; Smilgies, Detlef-M.; Schuller, David J.; Gillilan, Richard; Hao, Quan; Bilderback, Donald H.

2010-01-01

Structure determination was successfully carried out using single Laue exposures from a group of lysozyme crystals. The Laue method may be a viable option for collection of one-shot-per-crystal data from microcrystals. Crystal size is an important factor in determining the number of diffraction patterns which may be obtained from a protein crystal before severe radiation damage sets in. As crystal dimensions decrease this number is reduced, eventually falling to one, at which point a complete data set must be assembled using data from multiple crystals. When only a single exposure is to be collected from each crystal, the polychromatic Laue technique may be preferable to monochromatic methods owing to its simultaneous recording of a large number of fully recorded reflections per image. To assess the feasibility of solving structures using single Laue images from multiple crystals, data were collected using a ‘pink’ beam at the CHESS D1 station from groups of lysozyme crystals with dimensions of the order of 20–30 µm mounted on MicroMesh grids. Single-shot Laue data were used for structure determination by molecular replacement and correct solutions were obtained even when as few as five crystals were used

High spin structure functions

International Nuclear Information System (INIS)

Khan, H.

1990-01-01

This thesis explores deep inelastic scattering of a lepton beam from a polarized nuclear target with spin J=1. After reviewing the formation for spin-1/2, the structure functions for a spin-1 target are defined in terms of the helicity amplitudes for forward compton scattering. A version of the convolution model, which incorporates relativistic and binding energy corrections is used to calculate the structure functions of a neutron target. A simple parameterization of these structure functions is given in terms of a few neutron wave function parameters and the free nucleon structure functions. This allows for an easy comparison of structure functions calculated using different neutron models. (author)

Interpretation of small-angle diffraction experiments on opal-like photonic crystals

Science.gov (United States)

Marlow, F.; Muldarisnur, M.; Sharifi, P.; Zabel, H.

2011-08-01

Comprehensive structural information on artificial opals involving the deviations from the strongly dominating face-centered cubic structure is still missing. Recent structure investigations with neutrons and synchrotron sources have shown a high degree of order but also a number of unexpected scattering features. Here, we point out that the exclusion of the allowed 002-type diffraction peaks by a small atomic form factor is not obvious and that surface scattering has to be included as a possible source for the diffraction peaks. Our neutron diffraction data indicate that surface scattering is the main reason for the smallest-angle peaks in the diffraction patterns.

A program for Warren-Averbach analysis of diffraction data

International Nuclear Information System (INIS)

Fan, Zhijian; Chen, Bo; Chen, Xiping

2009-04-01

X-ray or neutron diffraction experiment can provide microstructural information of crystalline materials. At the moment without the model of micro-structure, Warren-Averbach analysis is regarded as an important tool. For this purpose, a program of Warren-Averbach analysis has been developed. The pro- gram has nearly all basic functions, it can be conveniently used through a graphic user interface as well. In the end, the efficiency of the program is illustrated by an example of ceria. (authors)

Development of positron diffraction and holography at LLNL

International Nuclear Information System (INIS)

Hamza, A.; Asoka-Kumar, P.; Stoeffl, W.; Howell, R.; Miller, D.; Denison, A.

2003-01-01

A low-energy positron diffraction and holography spectrometer is currently being constructed at the Lawrence Livermore National Laboratory (LLNL) to study surfaces and adsorbed structures. This instrument will operate in conjunction with the LLNL intense positron beam produced by the 100 MeV LINAC allowing data to be acquired in minutes rather than days. Positron diffraction possesses certain advantages over electron diffraction which are discussed. Details of the instrument based on that of low-energy electron diffraction are described

Accurate Charge Densities from Powder Diffraction

DEFF Research Database (Denmark)

Bindzus, Niels; Wahlberg, Nanna; Becker, Jacob

Synchrotron powder X-ray diffraction has in recent years advanced to a level, where it has become realistic to probe extremely subtle electronic features. Compared to single-crystal diffraction, it may be superior for simple, high-symmetry crystals owing to negligible extinction effects and minimal...... peak overlap. Additionally, it offers the opportunity for collecting data on a single scale. For charge densities studies, the critical task is to recover accurate and bias-free structure factors from the diffraction pattern. This is the focal point of the present study, scrutinizing the performance...

Structural transformation of compressed solid Ar: An x-ray diffraction study to 114 GPa

International Nuclear Information System (INIS)

Errandonea, D.; Boehler, R.; Japel, S.; Mezouar, M.; Benedetti, L. R.

2006-01-01

Room temperature angle-dispersive x-ray diffraction measurements on solid Ar up to 114 GPa reveal evidence of a structural phase transformation after stress relaxation by laser heating. Beyond 49.6 GPa, Ar exhibits the coexistence of fcc and hcp phases with an increasing hcp/fcc ratio, similar to the observation made recently on krypton and xenon. From the present results, we estimate the fcc-to-hcp transition to be completed at 300 GPa

Simvastatin: structure solution of two new low-temperature phases from synchrotron powder diffraction and ss-NMR

Czech Academy of Sciences Publication Activity Database

Hušák, M.; Kratochvíl, B.; Jegorov, A.; Brus, Jiří; Maixner, J.; Rohlíček, J.

2010-01-01

Roč. 21, č. 3 (2010), s. 511-518 ISSN 1040-0400 R&D Projects: GA AV ČR IAA400500602; GA MŠk 2B08021 Institutional research plan: CEZ:AV0Z40500505 Keywords : crystal structure * simvastatin * powder diffraction Subject RIV: CD - Macromolecular Chemistry Impact factor: 1.727, year: 2010

Structure analysis of complex metallic alloys in the Eu-Ag-In system by X-ray diffraction

International Nuclear Information System (INIS)

Gomez, Cesar Pay; Morita, Yoshiki; Tsai, An Pang; Yamamoto, Akiji

2009-01-01

In this work we investigate the complex atomic structures of two CMAs in the Eu-Ag-In system, these are quasicrystal approximants and their structures are similar to those of the 1/1 and 2/1 approximants found in the Yb-Cd system. The similarities between the Yb-Cd and Eu-Ag-In systems indicate that the RE-Ag-In systems in several ways can be treated as pseudo-binary. The investigated phases however also show some interesting differences; when Cd is replaced by the elements Ag and In partial chemical disorder is introduced into the system. As a response, the positional disorder which is usually observed in certain atomic positions for these types of approximants tends to disappear. The complete structures refined from single crystal data are described in detail and the differences with other related phases are highlighted. The 2/1 approximant in the Eu-Ag-In system is the first to exhibit such a degree of structural perfection in terms of positional order, a feature which makes this phase very suitable for further studies of chemical order and also can give insight into the local structures of related disordered phases. Electron diffraction studies on the 1/1 approximant phase have previously shown the presence of weak superlattice reflections, indicating a superstructure similar to that of the related phase Eu 4 Cd 25 . However, no superlattice reflections could be observed by single crystal diffraction and it is thus concluded that the phase has a disordered average structure with possible short to medium range superlattice ordering.

Effects of proton irradiation on structure of NdFeB permanent magnets studied by X-ray diffraction and X-ray absorption fine structure

International Nuclear Information System (INIS)

Yang, L.; Zhen, L.; Xu, C.Y.; Sun, X.Y.; Shao, W.Z.

2011-01-01

The effects of proton irradiation on the structure of NdFeB permanent magnet were investigated by X-ray diffraction and X-ray absorption fine structure (XAFS). The results reveal that proton irradiation has no effect on the long-range structure, but significantly affects the atomic local structure of the NdFeB magnet. The alignment degree of the magnet decreases and the internal stress of the lattice increases after proton irradiation. XAFS results show that the coordination number of Fe-Nd in the first neighboring coordination shell of the Fe atoms decreases and the disorder degree increases.

Effects of proton irradiation on structure of NdFeB permanent magnets studied by X-ray diffraction and X-ray absorption fine structure

Energy Technology Data Exchange (ETDEWEB)

Yang, L. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Zhen, L., E-mail: lzhen@hit.edu.c [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Xu, C.Y.; Sun, X.Y.; Shao, W.Z. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China)

2011-01-15

The effects of proton irradiation on the structure of NdFeB permanent magnet were investigated by X-ray diffraction and X-ray absorption fine structure (XAFS). The results reveal that proton irradiation has no effect on the long-range structure, but significantly affects the atomic local structure of the NdFeB magnet. The alignment degree of the magnet decreases and the internal stress of the lattice increases after proton irradiation. XAFS results show that the coordination number of Fe-Nd in the first neighboring coordination shell of the Fe atoms decreases and the disorder degree increases.

Diffraction and angular momentum effects in semiclassical atomic scattering theory

International Nuclear Information System (INIS)

Russek, A.

1979-01-01

The semiclassical scattering theory of Mott and Massey and Ford and Wheeler is here extended to multichannel scattering as occurs at a crossing or pseudocrossing of the transient molecule formed by the colliding atoms. The generalized theory incorporates both interference and diffraction phenomena, but the emphasis in this work is on diffraction. For small-angle scattering, diffraction effects become broader, not narrower, as the collision energy increases: ΔbΔtau > or = h[E/sub inc//(2m)]/sup 1/2/ relates the uncertainties in impact parameter b and reduced scattering angle tau = E/sub inc/theta, and determines the range in b required to resolve a structure in the deflection function of height Δtau. In the kilovolt range of collision energies, the effects of local maxima and minima in the deflection function are washed out, and the Airy-function approximation of Ford and Wheeler is inappropriate to describe the differential cross section. More generally, it is shown that at keV collision energies the stationary-phase approximation, heretofore essential in the reduction to the semiclassical limit, breaks down in the vicinity of a level crossing. An approximate theorem is proposed which remains valid in this region and elsewhere reduces to the standard stationary-phase approximation. Several illustrative examples are considered. A separate development treats the effect on the differential scattering cross section of a change in electronic angular momentum when electronic excitation occurs

Versatile application of indirect Fourier transformation to structure factor analysis: from X-ray diffraction of molecular liquids to small angle scattering of protein solutions.

Science.gov (United States)

Fukasawa, Toshiko; Sato, Takaaki

2011-02-28

We highlight versatile applicability of a structure-factor indirect Fourier transformation (IFT) technique, hereafter called SQ-IFT. The original IFT aims at the pair distance distribution function, p(r), of colloidal particles from small angle scattering of X-rays (SAXS) and neutrons (SANS), allowing the conversion of the experimental form factor, P(q), into a more intuitive real-space spatial autocorrelation function. Instead, SQ-IFT is an interaction potential model-free approach to the 'effective' or 'experimental' structure factor to yield the pair correlation functions (PCFs), g(r), of colloidal dispersions like globular protein solutions for small-angle scattering data as well as the radial distribution functions (RDFs) of molecular liquids in liquid diffraction (LD) experiments. We show that SQ-IFT yields accurate RDFs of liquid H(2)O and monohydric alcohol reflecting their local intermolecular structures, in which q-weighted structure function, qH(q), conventionally utilized in many LD studies out of necessity of performing direct Fourier transformation, is no longer required. We also show that SQ-IFT applied to theoretically calculated structure factors for uncharged and charged colloidal dispersions almost perfectly reproduces g(r) obtained as a solution of the Ornstein-Zernike (OZ) equation. We further demonstrate the relevance of SQ-IFT in its practical applications, using SANS effective structure factors of lysozyme solutions reported in recent literatures which revealed the equilibrium cluster formation due to coexisting long range electrostatic repulsion and short range attraction between the proteins. Finally, we present SAXS experiments on human serum albumin (HSA) at different ionic strength and protein concentration, in which we discuss the real space picture of spatial distributions of the proteins via the interaction potential model-free route.

Structural characterization of Li1.2v3o8 insertion electrodes by single-crystal x-ray-diffraction

CSIR Research Space (South Africa)

De Picciotto, LA

1993-08-01

Full Text Available The crystal structures of Li1.2V3O8 and a lithiated product Li4.0V3O8 have been determined by single-crystal X-ray diffraction methods. The structure refinement of Li1.2V308 confirms that of Li1+xV3O8(x almost-equal-to 0) reported by Wadsley thirty...

Hadron structure functions

International Nuclear Information System (INIS)

Martin, F.

1981-03-01

The x dependence of hadron structure functions is investigated. If quarks can exist in very low mass states (10 MeV for d and u quarks) the pion structure function is predicted to behave like (1-x) and not (1-x) 2 in a x-region around 1. Relativistic and non-relativistic quark bound state pictures of hadrons are considered together with their relation with the Q 2 evolution of structure functions. Good agreement with data is in general obtained

Photon structure function

International Nuclear Information System (INIS)

Bardeen, W.A.

1980-11-01

Theoretical understanding of the photon structure function is reviewed. As an illustration of the pointlike component, the parton model is briefly discussed. However, the systematic study of the photon structure function is presented through the framework of the operator product expansion. Perturbative QCD is used as the theoretical basis for the calculation of leading contributions to the operator product expansion. The influence of higher order QCD effects on these results is discussed. Recent results for the polarized structure functions are discussed

On the use of logarithmic scales for analysis of diffraction data

Energy Technology Data Exchange (ETDEWEB)

Urzhumtsev, Alexandre, E-mail: sacha@igbmc.fr [IGBMC, CNRS-INSERM-UdS, 1 Rue Laurent Fries, BP 10142, 67404 Illkirch (France); Physics Department, University of Nancy, BP 239, Faculté des Sciences et des Technologies, 54506 Vandoeuvre-lès-Nancy (France); Afonine, Pavel V. [Lawrence Berkeley National Laboratory, One Cyclotron Road, BLDG 64R0121, Berkeley, CA 94720 (United States); Adams, Paul D. [Lawrence Berkeley National Laboratory, One Cyclotron Road, BLDG 64R0121, Berkeley, CA 94720 (United States); Department of Bioengineering, University of California Berkeley, Berkeley, CA 94720 (United States); IGBMC, CNRS-INSERM-UdS, 1 Rue Laurent Fries, BP 10142, 67404 Illkirch (France)

2009-12-01

Conventional and free R factors and their difference, as well as the ratio of the number of measured reflections to the number of atoms in the crystal, were studied as functions of the resolution at which the structures were reported. When the resolution was taken uniformly on a logarithmic scale, the most frequent values of these functions were quasi-linear over a large resolution range. Predictions of the possible model parameterization and of the values of model characteristics such as R factors are important for macromolecular refinement and validation protocols. One of the key parameters defining these and other values is the resolution of the experimentally measured diffraction data. The higher the resolution, the larger the number of diffraction data N{sub ref}, the larger its ratio to the number N{sub at} of non-H atoms, the more parameters per atom can be used for modelling and the more precise and detailed a model can be obtained. The ratio N{sub ref}/N{sub at} was calculated for models deposited in the Protein Data Bank as a function of the resolution at which the structures were reported. The most frequent values for this distribution depend essentially linearly on resolution when the latter is expressed on a uniform logarithmic scale. This defines simple analytic formulae for the typical Matthews coefficient and for the typically allowed number of parameters per atom for crystals diffracting to a given resolution. This simple dependence makes it possible in many cases to estimate the expected resolution of the experimental data for a crystal with a given Matthews coefficient. When expressed using the same logarithmic scale, the most frequent values for R and R{sub free} factors and for their difference are also essentially linear across a large resolution range. The minimal R-factor values are practically constant at resolutions better than 3 Å, below which they begin to grow sharply. This simple dependence on the resolution allows the prediction of

High-order diffraction gratings for high-power semiconductor lasers

International Nuclear Information System (INIS)

Vasil’eva, V. V.; Vinokurov, D. A.; Zolotarev, V. V.; Leshko, A. Yu.; Petrunov, A. N.; Pikhtin, N. A.; Rastegaeva, M. G.; Sokolova, Z. N.; Shashkin, I. S.; Tarasov, I. S.

2012-01-01

A deep diffraction grating with a large period (∼2 μm) within one of the cladding layers is proposed for the implementation of selective feedback in a semiconductor laser. Frequency dependences of reflectance in the 12th diffraction order for rectangular, triangular, and trapezoidal diffraction gratings are calculated. It is shown that the maximum reflectance of the waveguide mode is attained using a rectangular or trapezoidal grating ∼2 μm deep in the laser structure. Deep trapezoidal diffraction gratings with large periods are fabricated in the Al 0.3 Ga 0.7 As cladding layer of a GaAs/AlGaAs laser structure using photolithography and reactive ion etching.

High temperature neutron diffraction study of LaPO4

International Nuclear Information System (INIS)

Mishra, S.K.; Mittal, R.; Ningthoujam, R.S.; Vatsa, R.K.; Hansen, T.

2016-01-01

We report high temperature powder neutron diffractions study in LaPO 4 using high-flux D20 neutron diffractometer in the Institut Laue-Langevin, France. The measurements were carried out in high resolution mode (incident neutron wavelength 1.36 A) at various temperature upto 900°C. CarefuI inspection of temperature dependence of diffraction data showed appearance and disappearance of certain Bragg's reflections above 1273 K. It is a signature of structural phase transition. Rietveld refinement of the powder diffraction data revealed that diffraction patterns at and above 800°C could be indexed using the monoclinic structure with P21/n space group. Detail analysis for identify the water molecules is under investigation. (author)

High-energy X-ray diffraction studies of disordered materials

International Nuclear Information System (INIS)

Kohara, Shinji; Suzuya, Kentaro

2003-01-01

With the arrival of the latest generation of synchrotron sources and the introduction of advanced insertion devices (wigglers and undulators), the high-energy (E≥50 keV) X-ray diffraction technique has become feasible, leading to new approaches in the quantitative study of the structure of disordered materials. High-energy X-ray diffraction has several advantages: higher resolution in real space due to a wide range of scattering vector Q, smaller correction terms (especially the absorption correction), reduction of truncation errors, the feasibility of running under extreme environments, including high-temperatures and high-pressures, and the ability to make direct comparisons between X-ray and neutron diffraction data. Recently, high-energy X-ray diffraction data have been combined with neutron diffraction data from a pulsed source to provide more detailed and reliable structural information than that hitherto available

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

X-ray and Neutron Diffraction in the Study of Organic Crystalline Hydrates

Directory of Open Access Journals (Sweden)

Katharina Fucke

2010-07-01

Full Text Available A review. Diffraction methods are a powerful tool to investigate the crystal structure of organic compounds in general and their hydrates in particular. The laboratory standard technique of single crystal X-ray diffraction gives information about the molecular conformation, packing and hydrogen bonding in the crystal structure, while powder X-ray diffraction on bulk material can trace hydration/dehydration processes and phase transitions under non-ambient conditions. Neutron diffraction is a valuable complementary technique to X-ray diffraction and gives highly accurate hydrogen atom positions due to the interaction of the radiation with the atomic nuclei. Although not yet often applied to organic hydrates, neutron single crystal and neutron powder diffraction give precise structural data on hydrogen bonding networks which will help explain why hydrates form in the first place.

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

Correlation between the dielectric constant and X-ray diffraction pattern of Si-O-C thin films with hydrogen bonds

International Nuclear Information System (INIS)

Oh, Teresa; Oh, Kyoung Suk; Lee, Kwang-Man; Choi, Chi Kyu

2004-01-01

The amorphous structure of organic-inorganic hybrid type Si-O-C thin films was studied using the first principles molecular-dynamics method with density functional techniques. The correlation between the dielectric constant and the degree of amorphous structure in organic-inorganic hybrid type Si-O-C thin films was studied. Si-O-C thin films were deposited by high-density plasma chemical vapor deposition using bis-trimethylsilylmethane and oxygen precursors. As-deposited films and films annealed at 500 deg. C were analyzed by X-ray diffraction (XRD). For quantitative analysis, the X-ray diffraction patterns of the samples were transformed to the radial distribution function (RDF) using Fourier analysis. Hybrid type Si-O-C thin films can be divided into three types using their amorphous structure and the dielectric constant: those with organic, hybrid, and inorganic properties

Structural study of Sr{sub 2}CuO{sub 3+delta} by neutron powder diffraction

Energy Technology Data Exchange (ETDEWEB)

Shimakawa, Y. [NEC Corp., Tsukuba (Japan). Fundamental Research Labs.; Jorgensen, J.D.; Mitchell, J.F.; Hunter, B.A. [Argonne National Lab., IL (United States); Shaked, S. [Israel Atomic Energy Commission, Beersheba (Israel). Nuclear Research Center-Negev][Ben-Gurion Univ. of the Negev, Beersheba (Israel). Dept. of Physics; Hinks, D.G.; Hitterman, R.L. [Argonne National Lab., IL (United States); Hiroi, Z.; Takano, M. [Kyoto Univ., Uji (Japan). Inst. for Chemical Research

1996-11-01

Average crystal structures of superconducting Sr{sub 2}CuO{sub 3+{delta}} synthesized at ambient pressure from a hydroxometallate precursor were refined from neutron powder diffraction data. A simplified model was used to fit the modulated superstructures. Both compounds have an oxygen deficient La{sub 2}CuO{sub 4}-type tetragonal T structure with O vacancies located in the CuO{sub 2} planes, not in the Sr{sub 2}O{sub 2} layers. This raises important questions about the superconductivity in Sr{sub 2}CuO{sub 3+{delta}} reported to be a 70 K superconductor.

Photoelectron diffraction and holography: Present status and future prospects

Energy Technology Data Exchange (ETDEWEB)

Fadley, C.S. [California Univ., Davis, CA (United States). Dept. of Physics]|[Lawrence Berkeley Lab., CA (United States); Thevuthasan, S. [California Univ., Davis, CA (United States). Dept. of Physics; Kaduwela, A.P. [Lawrence Berkeley Lab., CA (United States)] [and others

1993-07-01

Photoelectron diffraction and photoelectron holography, a newly developed variant of it, can provide a rich range of information concerning surface structure. These methods are sensitive to atomic type, chemical state, and spin state. The theoretical prediction of diffraction patterns is also well developed at both the single scattering and multiple scattering levels, and quantitative fits of experiment to theory can lead to structures with accuracies in the {plus_minus}0.03 {Angstrom} range. Direct structural information can also be derived from forward scattering in scanned-angle measurements at higher energies, path length differences contained in scanned-energy data at lower energies, and holographic inversions of data sets spanning some region in angle and energy space. Diffraction can also affect average photoelectron emission depths. Circular dichroism in core-level emission can be fruitfully interpreted in terms of photoelectron diffraction theory, as can measurements with spin-resolved core-spectra, and studies of surface magnetic structures and phase transitions should be possible with these methods. Synchrotron radiation is a key element of fully utilizing these techniques.

Enhancing gas adsorption and separation capacity through ligand functionalization of microporous metal-organic framework structures.

Science.gov (United States)

Zhao, Yonggang; Wu, Haohan; Emge, Thomas J; Gong, Qihan; Nijem, Nour; Chabal, Yves J; Kong, Lingzhu; Langreth, David C; Liu, Hui; Zeng, Heping; Li, Jing

2011-04-26

Hydroxyl- and amino- functionalized [Zn(BDC)(TED)(0.5)]·2DMF·0.2H(2)O leads to two new structures, [Zn(BDC-OH)(TED)(0.5)]·1.5DMF·0.3H(2)O and [Zn(BDC-NH(2))(TED)(0.5)]·xDMF·yH(2)O (BDC=terephthalic acid, TED=triethylenediamine, BDC-OH=2-hydroxylterephthalic acid, BDC-NH(2)=2-aminoterephthalic acid). Single-crystal X-ray diffraction and powder X-ray diffraction studies confirmed that the structures of both functionalized compounds are very similar to that of their parent structure. Compound [Zn(BDC)(TED)(0.5)]·2DMF·0.2H(2)O can be considered a 3D porous structure with three interlacing 1D channels, whereas both [Zn(BDC-OH)(TED)(0.5)]·1.5DMF·0.3H(2)O and [Zn(BDC-NH(2))(TED)(0.5)]·xDMF·yH(2)O contain only 1D open channels as a result of functionalization of the BDC ligand by the OH and NH(2) groups. A notable decrease in surface area and pore size is thus observed in both compounds. Consequently, [Zn(BDC)(TED)(0.5)]·2DMF·0.2H(2)O takes up the highest amount of H(2) at low temperatures. Interestingly, however, both [Zn(BDC-OH)(TED)(0.5)]·1.5DMF·0.3H(2)O and [Zn(BDC-NH(2))(TED)(0.5)]·xDMF·yH(2)O show significant enhancement in CO(2) uptake at room temperature, suggesting that the strong interactions between CO(2) and the functionalized ligands, indicating that surface chemistry, rather than porosity, plays a more important role in CO(2) adsorption. A comparison of single-component CO(2), CH(4), CO, N(2), and O(2) adsorption isotherms demonstrates that the adsorption selectivity of CO(2) over other small gases is considerably enhanced through functionalization of the frameworks. Infrared absorption spectroscopic measurements and theoretical calculations are also carried out to assess the effect of functional groups on CO(2) and H(2) adsorption potentials. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Crystal structure of fluorite-related Ln3SbO7 (Ln=La–Dy) ceramics studied by synchrotron X-ray diffraction and Raman scattering

International Nuclear Information System (INIS)

Siqueira, K.P.F.; Borges, R.M.; Granado, E.; Malard, L.M.; Paula, A.M. de; Moreira, R.L.; Bittar, E.M.; Dias, A.

2013-01-01

Ln 3 SbO 7 (Ln=La, Pr, Nd, Sm, Eu, Gd, Tb and Dy) ceramics were synthesized by solid-state reaction in optimized conditions of temperature and time to yield single-phase ceramics. The crystal structures of the obtained ceramics were investigated by synchrotron X-ray diffraction, second harmonic generation (SHG) and Raman scattering. All samples exhibited fluorite-type orthorhombic structures with different oxygen arrangements as a function of the ionic radius of the lanthanide metal. For ceramics with the largest ionic radii (La–Nd), the ceramics crystallized into the Cmcm space group, while the ceramics with intermediate and smallest ionic radii (Sm–Dy) exhibited a different crystal structure belonging to the same space group, described under the Ccmm setting. The results from SHG and Raman scattering confirmed these settings and ruled out any possibility for the non-centrosymmetric C222 1 space group describing the structure of the small ionic radii ceramics, solving a recent controversy in the literature. Besides, the Raman modes for all samples are reported for the first time, showing characteristic features for each group of samples. - Graphical abstract: Raman spectrum for La 3 SbO 7 ceramics showing their 22 phonon modes adjusted through Lorentzian lines. According to synchrotron X-ray diffraction and Raman scattering, this material belongs to the space group Cmcm. - Highlights: • Ln 3 SbO 7 ceramics belonging to the space groups Cmcm and Ccmm are synthesized. • SXRD, SHG and Raman scattering confirmed the orthorhombic structures. • Ccmm instead of C222 1 is the correct one based on SHG and Raman data

Structure of liquid water at high pressures and temperatures

CERN Document Server

Eggert, J H; Loubeyre, P

2002-01-01

We report quantitatively accurate structure-factor and radial-distribution-function measurements of liquid water in a diamond-anvil cell (DAC) using x-ray diffraction. During the analysis of our diffraction data, we found it possible (and necessary) to also determine the density. Thus, we believe we present the first-ever diffraction-based determination of a liquid structure factor and equation of state in a DAC experiment.

Study of structural order in porphyrin-fullerene dyad ZnDHD6ee monolayers by electron diffraction and atomic force microscopy

Energy Technology Data Exchange (ETDEWEB)

D' yakova, Yu. A.; Suvorova, E. I.; Orekhov, Andrei S.; Orekhov, Anton S. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation); Alekseev, A. S. [Russian Academy of Sciences, Prokhorov General Physics Institute (Russian Federation); Gainutdinov, R. V.; Klechkovskaya, V. V., E-mail: klechvv@ns.crys.ras.ru; Tereschenko, E. Yu. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation); Tkachenko, N. V.; Lemmetyinen, H. [Tampere University of Technology (Finland); Feigin, L. A.; Kovalchuk, M. V. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

2013-11-15

The structure of porphyrin-fullerene dyad ZnDHD6ee monolayers formed on the surface of aqueous subphase in a Langmuir trough and transferred onto solid substrates has been studied. The data obtained are interpreted using simulation of the structure of isolated molecules and their packing in monolayer and modeling of diffraction patterns from molecular aggregates having different sizes and degrees of order. Experiments on the formation of condensed ZnDHD6ee monolayers are described. The structure of these monolayers on a water surface is analyzed using {pi}-A isotherms. The structure of the monolayers transferred onto solid substrates is investigated by electron diffraction and atomic force microscopy. The unit-cell parameters of two-dimensional domains, which are characteristic of molecular packing in monolayers and deposited films, are determined. Domains are found to be organized into a texture (the molecular axes are oriented by the [001] direction perpendicular to the substrate). The monolayers contain a limited number of small 3D domains.

The structure of pumice by neutron diffraction

International Nuclear Information System (INIS)

Floriano, M.A.; Venezia, A.M.; Deganello, G.; Svensson, E.C.; Root, J.H.

1994-01-01

Small-angle neutron scattering (SANS) and wide-angle neutron scattering (WANS) measurements on pumice, an amorphous natural aluminosilicate used as support for metals in the preparation of catalysts, are reported. The SANS spectrum indicates the presence of a broad size distribution of pores and the absence of volume fractality. Surface fractality, however, cannot be ruled out. The structure of pumice, suggested by the pair-correlation function derived from the WANS spectrum and simulated by a random-network structure model, is very similar to that of vitreous silica, consisting mainly of SiO 4- 4 tetrahedra interconnected by bridging O atoms with additional local disorder generated by the replacement, on average, of one in ten Si atoms by aluminium. (orig.)

Applications of a pnCCD detector coupled to columnar structure CsI(Tl) scintillator system in ultra high energy X-ray Laue diffraction

Science.gov (United States)

Shokr, M.; Schlosser, D.; Abboud, A.; Algashi, A.; Tosson, A.; Conka, T.; Hartmann, R.; Klaus, M.; Genzel, C.; Strüder, L.; Pietsch, U.

2017-12-01

Most charge coupled devices (CCDs) are made of silicon (Si) with typical active layer thicknesses of several microns. In case of a pnCCD detector the sensitive Si thickness is 450 μm. However, for silicon based detectors the quantum efficiency for hard X-rays drops significantly for photon energies above 10 keV . This drawback can be overcome by combining a pixelated silicon-based detector system with a columnar scintillator. Here we report on the characterization of a low noise, fully depleted 128×128 pixels pnCCD detector with 75×75 μm2 pixel size coupled to a 700 μm thick columnar CsI(Tl) scintillator in the photon range between 1 keV to 130 keV . The excellent performance of the detection system in the hard X-ray range is demonstrated in a Laue type X-ray diffraction experiment performed at EDDI beamline of the BESSY II synchrotron taken at a set of several GaAs single crystals irradiated by white synchrotron radiation. With the columnar structure of the scintillator, the position resolution of the whole system reaches a value of less than one pixel. Using the presented detector system and considering the functional relation between indirect and direct photon events Laue diffraction peaks with X-ray energies up to 120 keV were efficiently detected. As one of possible applications of the combined CsI-pnCCD system we demonstrate that the accuracy of X-ray structure factors extracted from Laue diffraction peaks can be significantly improved in hard X-ray range using the combined CsI(Tl)-pnCCD system compared to a bare pnCCD.

Angle-resolved diffraction grating biosensor based on porous silicon

Energy Technology Data Exchange (ETDEWEB)

Lv, Changwu; Li, Peng [School of Physical Science and Technology, Xinjiang University, Urumqi 830046 (China); Jia, Zhenhong, E-mail: jzhh@xju.edu.cn; Liu, Yajun; Mo, Jiaqing; Lv, Xiaoyi [College of Information Science and Engineering, Xinjiang University, Urumqi 830046 (China)

2016-03-07

In this study, an optical biosensor based on a porous silicon composite structure was fabricated using a simple method. This structure consists of a thin, porous silicon surface diffraction grating and a one-dimensional porous silicon photonic crystal. An angle-resolved diffraction efficiency spectrum was obtained by measuring the diffraction efficiency at a range of incident angles. The angle-resolved diffraction efficiency of the 2nd and 3rd orders was studied experimentally and theoretically. The device was sensitive to the change of refractive index in the presence of a biomolecule indicated by the shift of the diffraction efficiency spectrum. The sensitivity of this sensor was investigated through use of an 8 base pair antifreeze protein DNA hybridization. The shifts of the angle-resolved diffraction efficiency spectrum showed a relationship with the change of the refractive index, and the detection limit of the biosensor reached 41.7 nM. This optical device is highly sensitive, inexpensive, and simple to fabricate. Using shifts in diffraction efficiency spectrum to detect biological molecules has not yet been explored, so this study establishes a foundation for future work.

Diffractive dissociation and new quarks

International Nuclear Information System (INIS)

White, A.R.

1983-04-01

We argue that the chiral limit of QCD can be identified with the strong (diffractive dissociation) coupling limit of reggeon field theory. Critical Pomeron scaling at high energy must then be directly related to an infra-red fixed-point of massless QCD and so requires a large number of flavors. This gives a direct argument that the emergence of diffraction-peak scaling, KNO scaling etc. at anti p-p colliders are evidence of a substantial quark structure still to be discovered

Study of solid/liquid and solid/gas interfaces in Cu–isoleucine complex by surface X-ray diffraction

International Nuclear Information System (INIS)

Ferrer, Pilar; Rubio-Zuazo, Juan; Castro, German R.

2013-01-01

The enzymes could be understood like structures formed by amino acids bonded with metals, which act as active sites. The research on the coordination of metal–amino acid complexes will bring light on the behavior of metal enzymes, due to the close relation existing between the atomic structure and the functionality. The Cu–isoleucine bond is considered as a good model system to attain a better insight into the characteristics of naturally occurring copper metalloproteins. The surface structure of metal–amino acid complex could be considered as a more realistic model for real systems under biologic working conditions, since the molecular packing is decreased. In the surface, the structural constrains are reduced, keeping the structural capability of surface complex to change as a function of the surrounding environment. In this work, we present a surface X-ray diffraction study on Cu–isoleucine complex under different ambient conditions. Cu(Ile) 2 crystals of about 5 mm × 5 mm × 1 mm have been growth, by seeding method in a supersaturated solution, presenting a surface of high quality. The sample for the surface diffraction study was mounted on a cell specially designed for solid/liquid or solid/gas interface analysis. The Cu–isoleucine crystal was measured under a protective dry N 2 gas flow and in contact with a saturated metal amino acid solution. The bulk and the surface signals were compared, showing different atomic structures. In both cases, from surface diffraction data, it is observed that the atomic structure of the top layer undergoes a clear structural deformation. A non-uniform surface relaxation is observed producing an inhomogeneous displacement of the surface atoms towards the surface normal.

Neutron diffraction studies of high-T/sub c/ superconductors

International Nuclear Information System (INIS)

Jorgensen, J.D.

1988-03-01

Neutron powder diffraction techniques have been used extensively for the study of high-T/sub c/ oxide superconductors because of the need to locate oxygen atoms and accurately determine the oxygen site occupancies, and the difficulty in obtaining single crystals. For example, in the case of YBa 2 Cu 3 O/sub 7-δ/, neutron powder diffraction and Rietveld structural refinement were used to obtain the first complete structural information. Subsequent experiments focussed on determining the relationship of superconducting properties to the number and distribution of oxygen vacancies on the Cu-O sublattice with measurements being done on samples in thermodynamic equilibrium, at high temperature in controlled oxygen atmospheres, and on metastable, oxygen-deficient samples produced by quenching. Neutron powder diffraction has also been used to determine the structures of compounds in which the properties have been modified by substitution on the Y, Ba, or Cu sites. This paper briefly reviews some of the neutron powder diffraction results in these areas. 17 refs

Multi-functional composite structures

Science.gov (United States)

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.

Structural and magnetic behavior of the cubic oxyfluoride SrFeO{sub 2}F studied by neutron diffraction

Energy Technology Data Exchange (ETDEWEB)

Thompson, Corey M., E-mail: thompco@mcmaster.ca [Department of Chemistry, McMaster University, Hamilton, ON, Canada L8S 4M1 (Canada); Brockhouse Institute of Materials Research, McMaster University, Hamilton, ON, Canada L8S 4M1 (Canada); Blakely, Colin K. [Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States); Flacau, Roxana [Canadian Neutron Beam Centre, National Research Council, Chalk River Laboratories, Chalk River, ON, Canada K0J 1J0 (Canada); Greedan, John E. [Department of Chemistry, McMaster University, Hamilton, ON, Canada L8S 4M1 (Canada); Brockhouse Institute of Materials Research, McMaster University, Hamilton, ON, Canada L8S 4M1 (Canada); Poltavets, Viktor V. [Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States)

2014-11-15

The oxyfluoride SrFeO{sub 2}F has been prepared via a low temperature route involving the infinite-layer SrFeO{sub 2} and XeF{sub 2}. SrFeO{sub 2}F crystallizes in the cubic space group Pm-3m with disordered oxygen and fluorine atoms on the anion site. Recent reports demonstrated that SrFeO{sub 2}F is antiferromagnetic at room temperature and the zero field cooled and field cooled curves diverge at ∼150 K and ∼60 K, suggesting that the material has a spin glassy magnetic state at low temperatures. In this article, variable-temperature neutron diffraction (4–723 K) was performed to clarify the magnetic behavior observed in this material. Neutron powder diffraction measurements confirmed the antiferromagnetic (AFM) ordering of the system at room temperature. Below 710(1) K, the magnetic structure is a G-type AFM structure characterized by a propagation vector k=(1/2 , 1/2 , 1/2 ). The ordered moments on Fe{sup 3+} are 4.35(6)µ{sub B} at 4 K and 4.04(5)µ{sub B} at 290 K. Our results indicate that the cubic structure is retained all the way to base temperature (4 K) in contrast to PbFeO{sub 2}F. These results are compared with those of Pb and Ba analogs which exhibit very similar magnetic behavior. Furthermore, the observation of magnetic reflections at 4 K in the diffraction pattern shows the absence of the previously proposed spin glassy behavior at low temperatures. Previous proposals to explain the ZFC/FC divergences are examined. - Graphical abstract: Variable temperature powder neutron diffraction was employed to follow the evolution of the long range antiferromagnetic state in SrFeO{sub 2}F. - Highlights: • SrFeO{sub 2}F prepared via low temperature route involving SrFeO{sub 2} and XeF{sub 2}. • The cubic structure, Pm-3m, is retained at low temperatures, 4 K. • The magnetic structure is G-type AFM with T{sub N}=710 K and Fe{sup 3+} moment of 4.35µ{sub B}. • A small volume, bulk decoupled, spin glassy domain/cluster mechanism is proposed. �

Single Fluorescent Molecules as Nano-Illuminators for Biological Structure and Function

Science.gov (United States)

Moerner, W. E.

2011-03-01

Since the first optical detection and spectroscopy of a single molecule in a solid (Phys. Rev. Lett. {62}, 2535 (1989)), much has been learned about the ability of single molecules to probe local nanoenvironments and individual behavior in biological and nonbiological materials in the absence of ensemble averaging that can obscure heterogeneity. Because each single fluorophore acts a light source roughly 1 nm in size, microscopic imaging of individual fluorophores leads naturally to superlocalization, or determination of the position of the molecule with precision beyond the optical diffraction limit, simply by digitization of the point-spread function from the single emitter. For example, the shape of single filaments in a living cell can be extracted simply by allowing a single molecule to move through the filament (PNAS {103}, 10929 (2006)). The addition of photoinduced control of single-molecule emission allows imaging beyond the diffraction limit (super-resolution) and a new array of acronyms (PALM, STORM, F-PALM etc.) and advances have appeared. We have used the native blinking and switching of a common yellow-emitting variant of green fluorescent protein (EYFP) reported more than a decade ago (Nature {388}, 355 (1997)) to achieve sub-40 nm super-resolution imaging of several protein structures in the bacterium Caulobacter crescentus: the quasi-helix of the actin-like protein MreB (Nat. Meth. {5}, 947 (2008)), the cellular distribution of the DNA binding protein HU (submitted), and the recently discovered division spindle composed of ParA filaments (Nat. Cell Biol. {12}, 791 (2010)). Even with these advances, better emitters would provide more photons and improved resolution, and a new photoactivatable small-molecule emitter has recently been synthesized and targeted to specific structures in living cells to provide super-resolution images (JACS {132}, 15099 (2010)). Finally, a new optical method for extracting three-dimensional position information based on

Deep inelastic inclusive and diffractive scattering at Q2 values from 25 to 320 GeV2 with the ZEUS forward plug calorimeter

International Nuclear Information System (INIS)

Chekanov, S.; Derrick, M.; Magill, S.

2008-01-01

Deep inelastic scattering and its diffractive component, ep→e'γ * p→e'XN, have been studied at HERA with the ZEUS detector using an integrated luminosity of 52.4 pb -1 . The M X method has been used to extract the diffractive contribution. A wide range in the centre-of-mass energy W (37-245 GeV), photon virtuality Q 2 (20-450 GeV 2 ) and mass M X (0.28-35 GeV) is covered. The diffractive cross section for 2 X 2 increases. The data are also presented in terms of the diffractive structure function, F D(3) 2 , of the proton. For fixed Q 2 and fixed M X , x P F D(3) 2 shows a strong rise as x P →0, where x P is the fraction of the proton momentum carried by the Pomeron. For Bjorken-x -3 , x P F D(3) 2 shows positive log Q 2 scaling violations, while for x≥5 x 10 -3 negative scaling violations are observed. The diffractive structure function is compatible with being leading twist. The data show that Regge factorisation is broken. (orig.)

Penetration route of functional molecules in stratum corneum studied by time-resolved small- and wide-angle x-ray diffraction

International Nuclear Information System (INIS)

Hatta, Ichiro; Ohta, Noboru; Yagi, Naoto; Nakazawa, Hiromitsu; Obata, Yasuko; Inoue, Katsuaki

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.

XaNSoNS: GPU-accelerated simulator of diffraction patterns of nanoparticles

Directory of Open Access Journals (Sweden)

V.S. Neverov

2017-01-01

Full Text Available XaNSoNS is an open source software with GPU support, which simulates X-ray and neutron 1D (or 2D diffraction patterns and pair-distribution functions (PDF for amorphous or crystalline nanoparticles (up to ∼107 atoms of heterogeneous structural content. Among the multiple parameters of the structure the user may specify atomic displacements, site occupancies, molecular displacements and molecular rotations. The software uses general equations nonspecific to crystalline structures to calculate the scattering intensity. It supports four major standards of parallel computing: MPI, OpenMP, Nvidia CUDA and OpenCL, enabling it to run on various architectures, from CPU-based HPCs to consumer-level GPUs.

XaNSoNS: GPU-accelerated simulator of diffraction patterns of nanoparticles

Science.gov (United States)

Neverov, V. S.

XaNSoNS is an open source software with GPU support, which simulates X-ray and neutron 1D (or 2D) diffraction patterns and pair-distribution functions (PDF) for amorphous or crystalline nanoparticles (up to ∼107 atoms) of heterogeneous structural content. Among the multiple parameters of the structure the user may specify atomic displacements, site occupancies, molecular displacements and molecular rotations. The software uses general equations nonspecific to crystalline structures to calculate the scattering intensity. It supports four major standards of parallel computing: MPI, OpenMP, Nvidia CUDA and OpenCL, enabling it to run on various architectures, from CPU-based HPCs to consumer-level GPUs.

Diffraction by DNA, carbon nanotubes and other helical nanostructures

International Nuclear Information System (INIS)

Lucas, Amand A; Lambin, Philippe

2005-01-01

This review discusses the diffraction patterns of x-rays or electrons scattered by fibres of helical biological molecules and by carbon nanotubes (CNTs) from the unified point of view of the Fourier-Bessel transform of an atomic helix. This paper is intended for scientists who are not professional crystallographers. X-ray fibre diffraction patterns of Pauling's protein α-helix and of Crick and Pauling's protein coiled-coil are revisited. This is followed by a non-technical comparison between the historic x-ray diffraction patterns of the A and B conformations of DNA, which were crucial for the discovery of the double helix. The qualitative analysis of the diffraction images is supported by novel optical simulation experiments designed to pinpoint the gross structural informational content of the patterns. The spectacular helical structure of the tobacco mosaic virus determined by Rosalind Franklin and co-workers will then be described as an early example of the great power of x-ray crystallography in determining the structure of a large biomolecular edifice. After these mostly historical and didactic case studies, this paper will consider electron diffraction and transmission electron microscopy of CNTs of great current interest, focusing particularly on recent data obtained for single-wall, double-wall and scrolled nanotubes. Several points of convergence between the interpretations of the diffraction patterns of biological helices and CNTs will be emphasized

Future directions in high-pressure neutron diffraction

Science.gov (United States)

Guthrie, M.

2015-04-01

The ability to manipulate structure and properties using pressure has been well known for many centuries. Diffraction provides the unique ability to observe these structural changes in fine detail on lengthscales spanning atomic to nanometre dimensions. Amongst the broad suite of diffraction tools available today, neutrons provide unique capabilities of fundamental importance. However, to date, the growth of neutron diffraction under extremes of pressure has been limited by the weakness of available sources. In recent years, substantial government investments have led to the construction of a new generation of neutron sources while existing facilities have been revitalized by upgrades. The timely convergence of these bright facilities with new pressure-cell technologies suggests that the field of high-pressure (HP) neutron science is on the cusp of substantial growth. Here, the history of HP neutron research is examined with the hope of gleaning an accurate prediction of where some of these revolutionary capabilities will lead in the near future. In particular, a dramatic expansion of current pressure-temperature range is likely, with corresponding increased scope for extreme-conditions science with neutron diffraction. This increase in coverage will be matched with improvements in data quality. Furthermore, we can also expect broad new capabilities beyond diffraction, including in neutron imaging, small angle scattering and inelastic spectroscopy.

Neutron diffraction investigation of the crystal and molecular structure of the anisotropic superconductor Hg3AsF6

International Nuclear Information System (INIS)

Schultz, A.J.; Williams, J.M.; Miro, N.D.; MacDiarmid, A.G.; Heeger, A.J.

1978-01-01

The crystal and molecular structure of Hg 3 AsF 6 has been investigated by single-crystal neutron diffraction. This metallic compound crystallizes in the body-centered tetragonal space group I4 1 /amd with cell dimensions of a = 7.549 (5) A and c = 12.390 (9) A. The crystal structure consists of two orthogonal and nonintersecting linear chains of Hg/sup 0.33+/ cations passing through a lattice of octahedral AsF 6 - anions. The intrachain Hg--Hg distance of 2.64 (2) A is derived from planes of diffuse scattering normal to a* and b*. Since the a and b axis lattice constants are not simple multiples of the Hg--Hg intrachain distance, the mercury chains are incommensurate with the tetragonal lattice; hence we have the apparent formula Hg 2 . 86 AsF 6 . These results are in essential agreement with a previously reported x-ray diffraction study. However, from the neutron diffraction data, we have established that the Hg chains are not strictly one-dimensional. The maximum room-temperature deviation from the chain axis is 0.07 (1) A with neighboring chains distorted away from each other. The closest interchain Hg--Hg contact is 3.24 (2) A. Furthermore, analytical data consistently indicate a stoichiometric empirical formula of Hg 3 AsF 6 . These results together with precise density measurements imply that the incommensurate structure is stabilized by anion vacancies, such that there are four formula weights of Hg 2 . 86 (AsF 6 ) 0 . 953 per unit cell. 4 tables, 2 figures

Rietveld analysis, powder diffraction and cement

International Nuclear Information System (INIS)

Peterson, V.

2002-01-01

Full text: Phase quantification of cement is essential in its industrial use, however many methods are inaccurate and/or time consuming. Powder diffraction is one of the more accurate techniques used for quantitative phase analysis of cement. There has been an increase in the use of Rietveld refinement and powder diffraction for the analysis and phase quantification of cement and its components in recent years. The complex nature of cement components, existence of solid solutions, polymorphic variation of phases and overlapping phase peaks in diffraction patterns makes phase quantification of cements by powder diffraction difficult. The main phase in cement is alite, a solid solution of tricalcium silicate. Tricalcium silicate has been found to exist in seven modifications in three crystal systems, including triclinic, monoclinic, and rhombohedral structures. Hence, phase quantification of cements using Rietveld methods usually involves the simultaneous modelling of several tricalcium silicate structures to fit the complex alite phase. An industry ordinary Portland cement, industry and standard clinker, and a synthetic tricalcium silicate were characterised using neutron, laboratory x-ray and synchrotron powder diffraction. Diffraction patterns were analysed using full-profile Rietveld refinement. This enabled comparison of x-ray, neutron and synchrotron data for phase quantification of the cement and examination of the tricalcium silicate. Excellent Rietveld fits were achieved, however the results showed that the quantitative phase analysis results differed for some phases in the same clinker sample between various data sources. This presentation will give a short introduction about cement components including polymorphism, followed by the presentation of some problems in phase quantification of cements and the role of Rietveld refinement in solving these problems. Copyright (2002) Australian X-ray Analytical Association Inc

Structural and magnetic properties of turmeric functionalized CoFe2O4 nanocomposite powder

International Nuclear Information System (INIS)

Mehran, E; Farjami Shayesteh, S; Sheykhan, M

2016-01-01

The structural and magnetic properties of the synthesized pure and functionalized CoFe 2 O 4 magnetic nanoparticles (NPs) are studied by analyzing the results from the x-ray diffraction (XRD), transmission electron microscopy (TEM), FT–IR spectroscopy, thermogravimetry (TG), and vibrating sample magnetometer (VSM). To extract the structure and lattice parameters from the XRD analysis results, we first apply the pseudo-Voigt model function to the experimental data obtained from XRD analysis and then the Rietveld algorithm is used in order to optimize the model function to estimate the true intensity values. Our simulated intensities are in good agreement with the experimental peaks, therefore, all structural parameters such as crystallite size and lattice constant are achieved through this simulation. Magnetic analysis reveals that the synthesized functionalized NPs have a saturation magnetization almost equal to that of pure nanoparticles (PNPs). It is also found that the presence of the turmeric causes a small reduction in coercivity of the functionalized NPs in comparison with PNP. Our TGA and FTIR results show that the turmeric is bonded very well to the surface of the NPs. So it can be inferred that a nancomposite (NC) powder of turmeric and nanoparticles is produced. As an application, the anti-arsenic characteristic of turmeric makes the synthesized functionalized NPs or NC powder a good candidate for arsenic removal from polluted industrial waste water. (paper)

Grazing incidence diffraction anomalous fine structure of self-assembled semiconductor nanostructures

International Nuclear Information System (INIS)

Grenier, S.; Letoublon, A.; Proietti, M.G.; Renevier, H.; Gonzalez, L.; Garcia, J.M.; Priester, C.; Garcia, J.

2003-01-01

We have studied self-organized quantum wires of InAs, grown by molecular beam epitaxy onto a InP(0 0 1) substrate, by means of grazing incidence diffraction anomalous fine structure (DAFS). The equivalent quantum wires thickness is 2.5 monolayers. We measured the (4 4 0) and (4 2 0) GIDAFS spectra, at the As K-edge, keeping the incidence and exit angles close to the InP critical angle. The analysis of both the smooth and oscillatory contributions of the DAFS spectrum, provide valuable information about composition and strain inside the quantum wires and close to the interface. We also show preliminary results on InAs wires encapsulated by a 40 A thick InP capping layer, suggesting the DAFS capability of probing different iso-strain regions of the wires

Diffraction patterns from 7-Angstroms tubular halloysite

International Nuclear Information System (INIS)

Eggleton, T.

1998-01-01

Full text: The diffraction patterns from 7-Angstroms tubular halloysite are superficially like those from kaolinite. Diffraction from a tubular aggregate of atoms, however, differs from that from a crystal because there is no linear repetition in two of the three conventional crystallographic directions. In tubular halloysite, the tube axis is [010] or [110] and in this direction the unit cell repeats in the normal linear fashion. The x-axis, by contrast, changes direction tangentially around the tube circumference, and there can be no true z-axis, because unit cells in the radial direction do not superimpose, since each successive tubular layer has a larger radius than its predecessor and therefore must contain more unit cells than its predecessor. Because tubular 'crystals' do not have a lattice repeat, use of Bragg 'hkl' indices is not appropriate. In the xy plane, a small area of the structure approximates a flat layer silicate, and hk indices may been used to label diffraction maxima. Similarly, successive 1:1 layers tangential to the tube walls yield a series of apparent 001 diffraction maxima. Measurement of these shows that the d-spacings do not form an exact integral series. The reason for this lies in the curvature of the structure. Calculated electron and powder X-ray diffraction patterns, based on a model of concentric 1:1 layers with no regular relation between them other than the 7.2 Angstroms spacing, closely simulate the observed data. Evidence for the 2-layer structure that is generally accepted may need to be reassessed in the light of these results

Diffractive hard photoproduction at HERA and evidence for the gluon content of the pomeron

International Nuclear Information System (INIS)

Derrick, M.; Krakauer, D.; Magill, S.

1995-01-01

Inclusive jet cross sections for events with a large rapidity gap with respect to the proton direction from the reaction ep→jet+X with quasi-real photons have been measured with the ZEUS detector. The cross sections refer to jets with transverse energies E T jet >8 GeV. The data show the characteristics of a diffractive process mediated by pomeron exchange. Assuming that the events are due to the exchange of a pomeron with partonic structure, the quark and gluon content of the pomeron is probed at a scale ∼(E T jet ) 2 . A comparison of the measurements with model predictions based on QCD plus Regge phenomenology requires a contribution of partons with a hard momentum density in the pomeron. A combined analysis of the jet cross sections and recent ZEUS measurements of the diffractive structure function in deep inelastic scattering gives the first experimental evidence for the gluon content of the pomeron in diffractive hard scattering processes. The data indicate that between 30% and 80% of the momentum of the pomeron carried by partons is due to hard gluons. (orig.)

X-ray and electron diffraction studies of the structures of pseudo-perovskite compounds Pb2(Sc,Ta)O6 and Pb2(Mg,W)O6

International Nuclear Information System (INIS)

Baba-Kishi, K.Z.; Cernik, R.J.

1992-01-01

Electron diffraction patterns, X-ray precession patterns and synchrotron Rietveld powder diffraction profiles were used to study the crystal structure of the pseudo-perovskite compound Pb 2 (Sc, Ta)O 6 (PST). The results of a Rietveld refinement and single-crystal X-ray precession studies showed that PST has a lower symmetry than the cubic Fm3m in the paraelectric state. The remarkable similarities between the crystal structures of the antiferroelectric Pb 2 (Mg, W)O 6 (PMW) and ferroelectric PST are studied in detail by electron diffraction and it is suggested that PST is a weak or frustrated antiferroelectric oxide. The influence of the degree of structural long-range order on the existence of an antiferroelectric phase transition in PST and PMW is discussed. (orig.)

Surface structure of Bi2Sr2CaCu2O(8+delta) high-temperature superconductors studied using low-energy electron diffraction

Science.gov (United States)

Lindberg, P. A. P.; Shen, Z.-X.; Wells, B. O.; Mitzi, D. B.; Lindau, I.

1988-12-01

The surface structure of Bi2Sr2CaCu2O(8+delta) has been studied using low-energy electron diffraction (LEED). Sharp diffraction spots indicative of a well-ordered surface are observed. The LEED patterns unequivocally show that this type of material preferentially cleaves along the a-b planes of the nearly tetragonal unit cell. A superstructure extending along one of the axes in the a-b plane (b) is found to have a periodicity of 27 + or - 0.5 A, in good agreement with earlier studies of the three-dimensional crystal structure. The superstructure at the surface is nonlocal in character and reflects the long-range superlattice of the bulk along the b axis. Intensity modulations of the diffraction spots oriented along the b axis are also reported and discussed in terms of the cell dimension of the unit cell along the b axis.

Crystal structure relation between tetragonal and orthorhombic CsAlD{sub 4}: DFT and time-of-flight neutron powder diffraction studies

Energy Technology Data Exchange (ETDEWEB)

Bernert, Thomas; Krech, Daniel; Felderhoff, Michael; Weidenthaler, Claudia [Department of Heterogeneous Catalysis, Max-Planck-Institut fuer Kohlenforschung, Muelheim/Ruhr (Germany); Kockelmann, Winfried [Rutherford Appleton Laboratory, Harwell Oxford, Didcot (United Kingdom); Frankcombe, Terry J. [Research School of Chemistry, The Australian National University, Canberra, ACT (Australia); School of Physical, Environmental and Mathematic Sciences, The University of New South Wales, Canberra, ACT (Australia)

2015-11-15

The crystal structures of orthorhombic and tetragonal CsAlD{sub 4} were refined from time-of-flight neutron powder diffraction data starting from atomic positions predicted from DFT calculations. The earlier proposed crystal structure of orthorhombic CsAlH{sub 4} is confirmed. For tetragonal CsAlH{sub 4}, DFT calculations predicted a crystal structure in I4{sub 1}/amd as potential minimum structure, while from neutron diffraction studies of CsAlD{sub 4} best refinement is obtained for a disordered structure in the space group I4{sub 1}/a, with a = 5.67231(9) Aa, c = 14.2823(5) Aa. While the caesium atoms are located on the Wyckoff position 4b and aluminium at Wyckoff position 4a, there are two distinct deuterium positions at the Wyckoff position 16f with occupancies of 50 % each. From this structure, the previously reported phase transition between the orthorhombic and tetragonal polymorphs could be explained. (Copyright copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Rietveld refinement of magnetic structures from pulsed-neutron-source powder-diffraction data

International Nuclear Information System (INIS)

Robinson, R.A.; Lawson, A.C.; Larson, A.C.; Von Dreele, R.B.; Goldstone, J.A.

1994-01-01

The General Structure Analysis System, GSAS, has recently been modified to include magnetic neutron- scattering cross-sections. Low-temperature diffraction data have been taken on the hexagonal noncollinear antiferromagnet UPdSn on both the HIPD and the NPD powder diffractometers ail LANSCE. The low-resolution data reveal that the magnetic structure has orthorhombic symmetry (magnetic space group P c m'c2 1 ) between 25K and 40K, and monoclinic symmetry (magnetic space group PC 1121 ) below 25K. The high-resolution data reveal that there are structural distortions with corresponding symmetry changes in each of these phases, to give chemical space groups Cmc2 1 and P2 1 , respectively, while the paramagnetic phase above 40K has space group P6 3 mc. Using GSAS, we have refined data sets from both diffractometers simultaneously, including both magnetic and structural cross-sections. Magnetoelastic coefficients for the distortions have been extracted and we have determined the sign of the coupling between the structural monoclinicity and the magnetic monoclinicity. The magnetic results from Rietveld refinement are in good agreement with model fitting to the integrated intensities of seven independent magnetic reflections and these, in turn, agree with measurements made on the same sample using the constant-wavelength reactor technique. Our results therefore validate, to some level, both the technique of using spallation sources for complicated magnetic structures and the specifics of the GSAS Rietveld code

Unpolarized Structure Functions

International Nuclear Information System (INIS)

Christy, M.E.; Melnitchouk, W.

2011-01-01

Over the past decade measurements of unpolarized structure functions with unprecedented precision have significantly advanced our knowledge of nucleon structure. These have for the first time allowed quantitative tests of the phenomenon of quark-hadron duality, and provided a deeper understanding of the transition from hadron to quark degrees of freedom in inclusive scattering. Dedicated Rosenbluth-separation experiments have yielded high-precision transverse and longitudinal structure functions in regions previously unexplored, and new techniques have enabled the first glimpses of the structure of the free neutron, without contamination from nuclear effects.

Evolution of diffraction and self-diffraction phenomena in thin films of Gelite Bloom/Hibiscus Sabdariffa

Science.gov (United States)

Cano-Lara, Miroslava; Severiano-Carrillo, Israel; Trejo-Durán, Mónica; Alvarado-Méndez, Edgar

2017-09-01

In this work, we present a study of non-linear optical response in thin films elaborated with Gelite Bloom and extract of Hibiscus Sabdariffa. Non-linear refraction and absorption effects were studied experimentally (Z-scan technique) and numerically, by considering the transmittance as non-linear absorption and refraction contribution. We observe large phase shifts to far field, and diffraction due to self-phase modulation of the sample. Diffraction and self-diffraction effects were observed as time function. The aim of studying non-linear optical properties in thin films is to eliminate thermal vortex effects that occur in liquids. This is desirable in applications such as non-linear phase contrast, optical limiting, optics switches, etc. Finally, we find good agreement between experimental and theoretical results.

Three-Dimensional X-Ray Diffraction Technique for Metals Science

DEFF Research Database (Denmark)

Zhang, Yubin; Fan, Guohua

2017-01-01

The three-dimensional X-ray diffraction (3DXRD) is a new, advanced technique for materials characterization. This technique utilizes high-energy synchrotron X-rays to characterize the 3D crystallographic structure and strain/stress state of bulk materials. As the measurement is non......-destructive, the microstructural evolution as a function of time can be followed, i.e. it allows 4D (x, y, z characterizations, t). The high brilliance of synchrotron X-rays ensures that diffraction signals from volumes of micrometer scale can be quickly detected and distinguished from the background noise, i.e. its spatial...... implemented in several large synchrotron facilities, e.g. the Advanced Photon Source (APS) in USA and the Spring-8 in Japan. Another family of 3DXRD technique that utilizes white beam synchrotron X-rays has also been developed in parallel in cooperation between Oak Ridge National Laboratory and APS...

A more general expression for the average X-ray diffraction intensity of crystals with an incommensurate one-dimensional modulation

International Nuclear Information System (INIS)

Lam, E.J.W.; Beurskens, P.T.; Smaalen, S. van

1994-01-01

Statistical methods are used to derive an expression for the average X-ray diffraction intensity, as a function of (sinθ)/λ, of crystals with an incommensurate one-dimensional modulation. Displacive and density modulations are considered, as well as a combination of these two. The atomic modulation functions are given by truncated Fourier series that may contain higher-order harmonics. The resulting expression for the average X-ray diffraction intensity is valid for main reflections and low-order satellite reflections. The modulation of individual atoms is taken into account by the introduction of overall modulation amplitudes. The accuracy of this expression for the average X-ray diffraction intensity is illustrated by comparison with model structures. A definition is presented for normalized structure factors of crystals with an incommensurate one-dimensional modulation that can be used in direct-methods procedures for solving the phase problem in X-ray crystallography. A numerical fitting procedure is described that can extract a scale factor, an overall temperature parameter and overall modulation amplitudes from experimental reflection intensities. (orig.)

Measurement of the diffractive cross section in deep inelastic scattering

International Nuclear Information System (INIS)

Derrick, M.; Krakauer, D.; Magill, S.

1996-02-01

Diffractive scattering of γ*p→X+N, where N is either a proton or a nucleonic system with M N X of the system X up to 15 GeV at average Q 2 values of 14 and 31 GeV 2 . The diffractive cross section dσ diff /dM X is, within errors, found to rise linearly with W. Parameterizing the W dependence by the form dσ diff /dM X ∝(W 2 )sup((2 anti α IP -2)) the DIS data yield for the pomeron trajectory anti α IP =1.23±0.02(stat)±0.04(syst) averaged over t in the measured kinematic range assuming the longitudinal photon contribution to be zero. This value for the pomeron trajectory is substantially larger than anti α IP extracted from soft interactions. The value of anti α IP measured in this analysis suggests that a substantial part of the diffractive DIS cross section originates form processes which can be described by perturbative QCD. From the measured diffractive cross sections the diffractive structure function of the proton F 2 D(3) (β, Q 2 , x IP ) has been determined, where β is the momentum fraction of the struck quark in the pomeron. The form F 2 D(3) =constant. (1/x IP ) a gives a good fit to the data in all β and Q 2 intervals with a=1.46±0.04(stat)±0.08(syst). (orig.)

Quantum Crystallography: Density Matrix-Density Functional Theory and the X-Ray Diffraction Experiment

Science.gov (United States)

Soirat, Arnaud J. A.

Density Matrix Theory is a Quantum Mechanical formalism in which the wavefunction is eliminated and its role taken over by reduced density matrices. The interest of this is that, it allows one, in principle, to calculate any electronic property of a physical system, without having to solve the Schrodinger equation, using only two entities much simpler than an N-body wavefunction: first and second -order reduced density matrices. In practice, though, this very promising possibility faces the tremendous theoretical problem of N-representability, which has been solved for the former, but, until now, voids any hope of theoretically determining the latter. However, it has been shown that single determinant reduced density matrices of any order may be recovered from coherent X-ray diffraction data, if one provides a proper Quantum Mechanical description of the Crystallography experiment. A deeper investigation of this method is the purpose of this work, where we, first, further study the calculation of X-ray reduced density matrices N-representable by a single Slater determinant. In this context, we independently derive necessary and sufficient conditions for the uniqueness of the method. We then show how to account for electron correlation in this model. For the first time, indeed, we derive highly accurate, yet practical, density matrices approximately N-representable by correlated-determinant wavefunctions. The interest of such a result lies in the Quantum Mechanical validity of these density matrices, their property of being entirely obtainable from X-ray coherent diffraction data, their very high accuracy conferred by this known property of the N-representing wavefunction, as well as their definition as explicit functionals of the density. All of these properties are finally used in both a theoretical and a numerical application: in the former, we show that these density matrices may be used in the context of Density Functional Theory to highly accurately determine

Soft x-ray resonant diffraction study of magnetic structure in magnetoelectric Y-type hexaferrite

Science.gov (United States)

Ueda, H.; Tanaka, Y.; Wakabayashi, Y.; Kimura, T.

2018-05-01

The effect of magnetic field on the magnetic structure associated with magnetoelectric properties in a Y-type hexaferrite, Ba1.3Sr0.7CoZnFe11AlO22, was investigated by utilizing the soft x-ray resonant diffraction technique. In this hexaferrite, the so-called alternating longitudinal conical phase is stabilized at room temperature and zero magnetic field. Below room temperature, however, this phase is transformed into the so-called transverse conical phase by applying an in-plane magnetic field (≈ 0.3 T). The transverse conical phase persists even after removing the magnetic field. The magnetoelectricity, which is magnetically-induced electric polarization, observed in the hexaferrite is discussed in terms of the temperature-dependent magnetic structure at zero field.

Structural and magnetic order of ThMn12-type rare earth-iron-aluminium intermetallics studied by neutron diffraction

International Nuclear Information System (INIS)

Schaefer, W.; Halevy, I.; Gal, J.

2000-01-01

neutron powder diffraction data of ThMn 12 -type compounds RFe 4 Al 8 , RFe 5 Al 7 , and RFe 6 Al 6 (R = heavy rare earth) are compared to work out the structural variations and the different magnetic properties of these ternary intermetallics as a function of increasing iron concentrations. The variations of unit cell metric, of atomic coordinations and of interatomic distances are discussed. A magnetic phase diagram is presented showing the increase of the magnetic ordering temperatures from 120 K to 340 K and the change of the magnetic order from two separate magnetic phase transitions of rare earth and iron sublattices to one common ferrimagnetic transition of both sublattices, when changing the ratio of Fe/Al atoms from 4/8 to 6/6, respectively. Long range order is hampered by frozen spins. Magnetically ordered rare earth and iron moments are given. (orig.)

Structural investigation of liquid formic acid by neutron diffraction. II: Isotopic substitution for DCOO[H/D

International Nuclear Information System (INIS)

Bako, Imre; Schubert, Gabor; Megyes, Tuende; Palinkas, Gabor; Swan, Geoffrey I.; Dore, John; Bellisent-Funel, Marie-Claire

2004-01-01

New measurements of neutron diffraction data for four samples involving H/D isotopic substitution on the hydroxyl hydrogen of liquid formic acid at 20 deg C are reported. The results are combined with earlier measurements on [H/D]COOD to provide a full range of data. The determination of molecular conformation and bond-lengths has been made with a partial form-factor formalism and also using the 'Monte Carlo determination of g(r)' technique. The partial real-space correlation functions, RR, RH and HH are evaluated in each case and compared with existing computer simulations. The results confirm the strongly hydrogen-bonded nature of the liquid, but show that current molecular dynamics predictions based on transferable potentials do not give a very good representation of the structure. The observations provide a basis for a more detailed investigation and work is currently in progress. Ab initio quantum chemical calculations showed that the non-planar configuration suggested by Bertagnolli et al. [Ber. Bunsen. Phys. Chem. 88 (1984) 977; Ber. Bunsen. Phys. Chem. 89 (1985) 500], is very unlikely both for formic acid dimers and monomers

Structure determination of AgPO3 and (AgPO3)0.5(AgI)0.5 glasses by neutron diffraction and small angle neutron scattering

International Nuclear Information System (INIS)

Tachez, M.; Mercier, R.; Malugani, J.P.; Chieux, P.

1987-01-01

Neutron diffraction and small angle neutron scattering (SANS) were performed on AgPO 3 and (AgPO 3 ) 0.5 (AgI) 0.5 glasses. AgPO 3 glass is made up of long chains of PO 4 tetrahedra joined together by Ag atoms. When silver iodide is added, the radial distribution function shows a large peak at 2.83 A, due to Ag-I interactions. AgI does not modify the network forming unit. The existence of small clusters is confirmed by analysing the coordination number of Ag-I pairs obtained by subtracting the experimental structure function of the AgPO 3 glass from that of the corresponding AgI-doped glasses. A rough estimation of their size is given by SANS experiments. Not all the AgI pairs are involved in AgI cluster units. The compatibility of the results obtained with recent structural investigations by non diffractometric techniques is examined. 23 refs.; 5 figs.; 3 tabs

Contribution to the X-ray diffraction analysis method of the micro-structural and mechanical state of heterogenous materials

International Nuclear Information System (INIS)

Ji, V.

2003-09-01

The analysis of internal stresses through X-ray diffraction (DRX) has been used to study the micro-structure of various heterogenous materials: two-phase materials, composite materials, coated materials and alloys such as Ti-Al, Inconel-600 and 20CDV5-08 steel. In the case of the Ti-Al alloy we have achieved for the first time the experimental assessment of the compliance constant, of the level of internal stresses, and of the behaviour law of each phase as a function of the changes in duplex micro-structures. Local, direct and accurate information given by DRX have been used to feed micro-mechanical simulations and the results of the simulation are consistent with macroscopic mechanical testing. Accurate DRX analyses on CMC (ceramic matrix composite) have allowed us to confirm the thermal origin of internal stresses. As for thick copper layers made through thermal projection, DRX method combined to in-situ tensile testing has permitted us to measure the elasticity modulus and the distribution of macroscopic stresses inside the coating and the substrate. We have also determined the elastic limit of a TiN layer on a steel substrate. (A.C.)

Classification of projection images of proteins with structural polymorphism by manifold: A simulation study for x-ray free-electron laser diffraction imaging

Science.gov (United States)

Yoshidome, Takashi; Oroguchi, Tomotaka; Nakasako, Masayoshi; Ikeguchi, Mitsunori

2015-09-01

Coherent x-ray diffraction imaging (CXDI) enables us to visualize noncrystalline sample particles with micrometer to submicrometer dimensions. Using x-ray free-electron laser (XFEL) sources, two-dimensional diffraction patterns are collected from fresh samples supplied to the irradiation area in the "diffraction-before-destruction" scheme. A recent significant increase in the intensity of the XFEL pulse is promising and will allow us to visualize the three-dimensional structures of proteins using XFEL-CXDI in the future. For the protocol proposed for molecular structure determination using future XFEL-CXDI [T. Oroguchi and M. Nakasako, Phys. Rev. E 87, 022712 (2013), 10.1103/PhysRevE.87.022712], we require an algorithm that can classify the data in accordance with the structural polymorphism of proteins arising from their conformational dynamics. However, most of the algorithms proposed primarily require the numbers of conformational classes, and then the results are biased by the numbers. To improve this point, here we examine whether a method based on the manifold concept can classify simulated XFEL-CXDI data with respect to the structural polymorphism of a protein that predominantly adopts two states. After random sampling of the conformations of the two states and in-between states from the trajectories of molecular dynamics simulations, a diffraction pattern is calculated from each conformation. Classification was performed by using our custom-made program suite named enma, in which the diffusion map (DM) method developed based on the manifold concept was implemented. We successfully classify most of the projection electron density maps phase retrieved from diffraction patterns into each of the two states and in-between conformations without the knowledge of the number of conformational classes. We also examined the classification of the projection electron density maps of each of the three states with respect to the Euler angle. The present results suggest

Inclusive measurements on diffractive processes in ep collisions

International Nuclear Information System (INIS)

Janssen, Xavier

2007-01-01

Measurements from the H1 and ZEUS collaborations of the diffractive deep-inelastic scattering process, ep → eXY, where Y is a proton or a low mass proton excitation, are presented for photon virtualities in the range 2.2 2 2 and squared four-momentum transfer at the proton vertex satisfying | t | 2 . Diffractive parton distribution functions and their uncertainties are determined from a next-to-leading order DGLAP QCD analysis. Combining measurements of the inclusive diffractive deep-inelastic scattering process with an analysis of diffractive di jet production allows a very sensitive determination of both quark and gluon distributions. (author)

Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector

Energy Technology Data Exchange (ETDEWEB)

Genderen, E. van; Clabbers, M. T. B. [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Center for Cellular Imaging and NanoAnalytics (C-CINA), Biozentrum, University of Basel, CH-4058 Basel (Switzerland); Das, P. P. [Nanomegas SPRL, Boulevard Edmond Machtens 79, B 1080, Brussels (Belgium); Stewart, A. [Department of Physics and Energy, Materials and Surface Science Institute (MSSI), University of Limerick, Limerick (Ireland); Nederlof, I. [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Amsterdam Scientific Instruments, Postbus 41882, 1009 DB Amsterdam (Netherlands); Barentsen, K. C. [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Portillo, Q. [Nanomegas SPRL, Boulevard Edmond Machtens 79, B 1080, Brussels (Belgium); Centres Científics i Tecnològics de la Universitat de Barcelona, University of Barcelona, Carrer de Lluís Solé i Sabaris, 1-3, Barcelona (Spain); Pannu, N. S. [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Nicolopoulos, S. [Nanomegas SPRL, Boulevard Edmond Machtens 79, B 1080, Brussels (Belgium); Gruene, T., E-mail: tim.gruene@psi.ch [Biology and Chemistry, Laboratory of Biomolecular Research, Paul Scherrer Institute (PSI), 5232 Villigen (Switzerland); Abrahams, J. P., E-mail: tim.gruene@psi.ch [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Center for Cellular Imaging and NanoAnalytics (C-CINA), Biozentrum, University of Basel, CH-4058 Basel (Switzerland); Biology and Chemistry, Laboratory of Biomolecular Research, Paul Scherrer Institute (PSI), 5232 Villigen (Switzerland)

2016-02-05

A specialized quantum area detector for electron diffraction studies makes it possible to solve the structure of small organic compound nanocrystals in non-cryo conditions by direct methods. Until recently, structure determination by transmission electron microscopy of beam-sensitive three-dimensional nanocrystals required electron diffraction tomography data collection at liquid-nitrogen temperature, in order to reduce radiation damage. Here it is shown that the novel Timepix detector combines a high dynamic range with a very high signal-to-noise ratio and single-electron sensitivity, enabling ab initio phasing of beam-sensitive organic compounds. Low-dose electron diffraction data (∼0.013 e{sup −} Å{sup −2} s{sup −1}) were collected at room temperature with the rotation method. It was ascertained that the data were of sufficient quality for structure solution using direct methods using software developed for X-ray crystallography (XDS, SHELX) and for electron crystallography (ADT3D/PETS, SIR2014)

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.

Pattern formation without diffraction matching in optical parametric oscillators with a metamaterial.

Science.gov (United States)

Tassin, Philippe; Van der Sande, Guy; Veretennicoff, Irina; Kockaert, Pascal; Tlidi, Mustapha

2009-05-25

We consider a degenerate optical parametric oscillator containing a left-handed material. We show that the inclusion of a left-handed material layer allows for controlling the strength and sign of the diffraction coefficient at either the pump or the signal frequency. Subsequently, we demonstrate the existence of stable dissipative structures without diffraction matching, i.e., without the usual relationship between the diffraction coefficients of the signal and pump fields. Finally, we investigate the size scaling of these light structures with decreasing diffraction strength.