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  • American Chemical Society  (24,715)
  • International Union of Crystallography (IUCr)
  • Molecular Diversity Preservation International
  • 2000-2004  (27,485)
  • 1980-1984
  • 1950-1954
  • 2001  (27,485)
Collection
Publisher
Years
  • 2000-2004  (27,485)
  • 1980-1984
  • 1950-1954
Year
  • 1
    Electronic Resource
    Electronic Resource
    X-ray topographic dislocation contrast visible in reflections orthogonal to the Burgers vectors of axial screw dislocations in hexagonal silicon carbide (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 34 (2001), S. 20-26 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Contrast is associated with micropipes in X-ray topographs of SiC crystals obtained with prismatic reflections, representing an apparent violation of the g·b = 0 invisibility criterion. This is explained as a population of basal-plane dislocations with Burgers vectors of the set b = {\textstyle{1 \over 3}}〈11{\bar{2}}0〉 that occur in a high density within a few micrometers of the micropipes, below the resolution of X-ray topography. These basal-plane dislocations could be observed under an electron microscope. The presence of the surfaces of the micropipes influences the dislocation images in the topographs taken with prismatic reflections, often resulting in a band of light contrast along the axes of the micropipes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889800017027
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  • 2
    Electronic Resource
    Electronic Resource
    Automated matching of high- and low-resolution structural models (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 34 (2001), S. 33-41 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A method is presented for automated best-matching alignment of three-dimensional models represented by ensembles of points. A normalized spatial discrepancy (NSD) is introduced as a proximity measure between three-dimensional objects. Starting from an inertia-axes alignment, the algorithm minimizes the NSD; the final value of the NSD provides a quantitative estimate of similarity between the objects. The method is implemented in a computer program. Simulations have been performed to test its performance on model structures with specified numbers of points ranging from a few to a few thousand. The method can be used for comparative analysis of structural models obtained by different methods, e.g. of high-resolution crystallographic atomic structures and low-resolution models from solution scattering or electron microscopy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889800014126
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  • 3
    Electronic Resource
    Electronic Resource
    Alternative algorithm for the correction of preferred orientation in Rietveld analysis (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 34 (2001), S. 16-19 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Texture effects caused by preferred orientation can be corrected in Rietveld analysis by an alternative algorithm presented in this contribution. This algorithm is equivalent to models using symmetrized linear combinations of spherical harmonic functions, but it is unique to all Laue classes and to all orders. Positive definiteness of the polar-axis density is achieved by the exponential method. The outlined algorithm was tested during Rietveld refinement of selected polycrystal samples. The algorithm was proven to be numerically robust and satisfactorily described deviations from the ideal intensity ratios of the Bragg reflections caused by the texture of the samples.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S002188980001623X
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  • 4
    Electronic Resource
    Electronic Resource
    A modified Pinkerton-type helium gas-flow system for high-accuracy data collection at the X3 SUNY synchrotron beamline at NSLS (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 34 (2001), S. 76-79 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: As the combination of high-intensity synchrotron sources and area detectors allows collection of large data sets in a much shorter time span than previously possible, the use of open helium gas-flow systems is much facilitated. A flow system installed at the SUNY X3 synchrotron beamline at the National Synchrotron Light Source has been used for collection of a number of large data sets at a temperature of ∼16 K. Instability problems encountered when using a helium cryostat for three-dimensional data collection are eliminated. Details of the equipment, its temperature calibration and a typical result are described.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889800014291
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  • 5
    Electronic Resource
    Electronic Resource
    Optimization of the energy constant of the methionine Sδ—Cε bond for X-PLOR refinement of protein structure (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 34 (2001), S. 80-81 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The bond energy constant of methionine Sδ—Cε, 170.066 kcal mol−1 Å−2, is given as a default value in X-ray protein structure refinement with X-PLOR [Brünger (1992). X-PLOR Version 3.1. A system for X-ray Crystallography and NMR. New York University Press]. When the atomic parameters of 3564 amino acid residues of bovine heart cytochrome c oxidase were refined at 2.0 Å resolution by using X-PLOR with default restraining parameters, 36 bond lengths deviated by over 0.06 Å from their ideal values. Out of the 36 bonds, 25 were methionine Sδ—Cε bonds. Refinement with an energy parameter of 500.0 kcal mol−1 Å−2 for the methionine Sδ—Cε bond resulted in convergence of the Sδ—Cε bond lengths to within 0.06 Å from their ideal values and reduced the crystallographic R and free-R factors by 0.6 and 0.3%, respectively. Consequently, a strong bond energy constant for Sδ—Cε of 500.0 kcal mol−1 Å−2 is recommended instead of the default value of 170.066 kcal mol−1 Å−2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889800019944
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  • 6
    Electronic Resource
    Electronic Resource
    Notes for Authors (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 34 (2001), S. 89-94 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889800016368
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  • 7
    Electronic Resource
    Electronic Resource
    Determination of the crystallized fractions of a largely amorphous multiphase material by the Rietveld method (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 34 (2001), S. 114-118 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The Rietveld method has proved to be a very effective means to characterize and quantify the crystalline phases and the amorphous phase in glass ceramic materials using X-ray powder diffraction data. The technique was applied to a borosilicate glass of the type used for high-level nuclear-waste containment, in order to measure the proportions of the crystallized phases after heat treatment and, thus, to qualify the thermal stability of the glass. Six crystalline phases were analysed in this way in an almost entirely (〉95 wt%) amorphous material after adding a known proportion of an internal standard (TiO2). The quantitative analyses were corrected to allow for microabsorption effects resulting from grain-size and absorption-contrast effects. In addition to the quantitative data, unit-cell parameters and site-occupancy refinements revealed solid-solution and substitution phenomena in the crystal.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889800017908
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  • 8
    Electronic Resource
    Electronic Resource
    On planarity and similarity restraints (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 34 (2001), S. 480-483 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Planarity and similarity restraints are described using a unified framework for the computation layout. In both cases, the gradient and Hessian of the restraint residual with respect to atomic coordinates are derived. All computed quantities (residual, gradient, Hessian, normal and distance to the plane for planarity restraints, rotation and translation in the case of similarity) can be obtained directly, without iterative procedure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889801008470
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  • 9
    Electronic Resource
    Electronic Resource
    Monte Carlo simulation of a reactor-based neutron strain scanning diffractometer (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 34 (2001), S. 613-624 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A Monte Carlo code for the simulation of neutron strain scanning experiments on a reactor-based two-axis diffractometer is described. In order to validate this code, several experiments have been performed. A comparison is made between experimental and simulated results for instrumental resolution, primary beam divergence and wavelength distribution in the incident neutron beam. Finally, the application of the simulation results to the analysis of a real neutron strain scanning experiment is outlined.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889801009190
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  • 10
    Electronic Resource
    Electronic Resource
    A monolithic monochromator–collimator for high-resolution X-ray diffraction (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 34 (2001), S. 608-612 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The possibility of finding, for a given X-ray wavelength, the conditions for obtaining multiple coplanar reflections in a single block of crystal is investigated. It is found that by introducing a small relative tilt between two parts of the crystal, the conditions for a high-resolution X-ray monochromator for conventional and synchrotron X-ray sources can be obtained. The design of a new high-resolution monochromator–collimator based on a single crystal, which takes advantage of the existence for almost any wavelength of n and m planes in the single crystal that lie near the Bragg condition, is presented. A weak link between the two reflecting surfaces is used to align the crystal planes and to obtain efficient reflections in the dispersive configuration. DuMond diagrams are used to evaluate the total diffracted intensity and the resolution of such a monochromator. The experimental results obtained from prototypes made of single crystals of silicon and germanium are in good agreement with theoretical predictions. This new type of monochromator offers the advantages of a compact design and simple alignment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889801010913
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