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  • Springer Nature  (4,463)
  • International Union of Crystallography (IUCr)
  • Krefeld : Geologischer Dienst Nordhein-Westfalen
  • Irkutsk : Ross. Akad. Nauk, Sibirskoe Otd., Inst. Zemnoj Kory
  • 2005-2009
  • 1985-1989  (5,563)
  • 1985  (5,563)
Collection
Publisher
Years
  • 2005-2009
  • 1985-1989  (5,563)
Year
  • 1
    Electronic Resource
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 1-2 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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  • 2
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 3-7 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The response of Kodak DEF and CEA Reflex 25 direct-exposure X-ray films to Cu Kα X-rays is reported for optical densities between 0 and 3.0. A simple general procedure for exposing films, calibrating the microdensitometer and analyzing response is presented. Conditions have been determined for obtaining uniform development with maximum signal/film-background ratio. From the experimentally determined dose-response curves, useful data can be extracted from higher optical density (OD) readings than are traditionally used and/or the accuracy of the data can be increased.
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  • 3
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 8-15 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Differential diffraction is an extension of spectrum-subtraction techniques of spectroscopy to X-ray powder diffraction. In differential diffraction two patterns are taken for the same material under different conditions. The patterns are then subtracted to obtain information helpful in characterizing the material. Examples of exploitable effects are density, magnetism, particle size, preferred orientation and absorption. One application of differential diffraction is the identification of phases in mixtures. If differential diffraction techniques could be used to label each diffraction line in a pattern with the elements of the compound giving rise to that particular line, phase characterization of mixtures would be greatly simplified. One possible way to accomplish this labeling is to take advantage of the pronounced change in absorption that occurs near the absorption edge of an element. A theory is presented for a differential diffraction technique based on wavelength variation that will allow diffraction peaks to be labeled with elemental information. Patterns are calculated for a binary mixture of CuO and NiO using wavelengths chosen to straddle an absorption edge for Ni. The absorption effects make it easy to use the difference pattern to separate and identify the two phases present. Extension of this method to more complex multiphase mixtures would necessitate additional patterns and require solution through factor analysis.
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  • 4
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 16-19 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A method of monochromating a pulsed neutron beam, whilst achieving focusing in space and time, is proposed using an array of crystal monochromators arranged along the incident beam. The method has been verified experimentally using copper monochromators on the Harwell electron linac pulsed neutron source. Its application to high intensity pulsed neutron inelastic spectrometers is indicated.
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  • 5
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 20-26 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A strategy allowing rapid data collection has been developed on a standard Philips PW1100 automatic four-circle diffractometer adapted for protein studies. Hardware modifications include: a long arm enabling a continuous adjustment of the crystal-to-counter distance, a helium pathway with variable apertures on the detector side, and a cooling system for temperatures down to 263 K using an axial flow of dry air blown onto the crystal along the axis. Modifications of the diffractometer software, providing a more efficient data collection strategy, are also described. An integrated set of Fortran programs has been implemented on a 16-bit minicomputer for the processing of the experimental measurements. During the treatment of the Bragg reflections, stored with their profiles, special care is taken for background estimation and decay correction. The set of programs and the strategy have been successfully tested with the structure determinations to high resolution of yeast tRNAsp and of cardiotoxin IV from Naja mossambica mossambica. The modified hardware has also been successfully used for data collection of a large number of poorly diffracting small-molecule crystals.
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  • 6
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 33-36 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Closed formulas are given for the calculation of the orientation matrix and the angles for a given reflection in a `z-axis' diffractometer geometry. These equations are derived for the conditions where the angle of incidence of the primary beam to the surface of the crystal is specified. Comparison is made with the standard four-circle configuration and the differences between these two geometries are evaluated. Some further applications are discussed.
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  • 7
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 42-46 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Instrumental smearing effects can result in a significant deviation of measured small-angle scattering data from the ideal cross section. The effect of various contributions to smearing is described. The case of circularly symmetric scattering measured on an instrument collimated by circular apertures is treated in detail. For such measurements, it is shown how known scattering functions can be smeared to allow estimation of parameters by a fit to the observed data, and also how the indirect Fourier transformation method can be used to desmear the observed scattered intensity.
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  • 8
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 47-48 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Recently published work on the metastable phase M′, while agreeing with most of the earlier findings regarding its nature and morphology, raised doubts regarding the previously proposed structure. The basis of these doubts is discussed; reasons, based mainly on the experimental conditions employed, and evidence are given as to why the objections are not valid.
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  • 9
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 53-54 
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  • 10
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 54-54 
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  • 11
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 54-54 
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  • 12
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 55-60 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The requirements imposed on the magnitude of the noise in a scattering curve in order to minimize the corresponding error in the structure functions are estimated for a given value of the time T in which the scattering curve is recorded. Typical small-angle X-ray scattering (SAXS) curves have been used to check how these conditions are fulfilled when different counting modes are applied for the measurement. It is shown that fixed-time counting is the most practical technique and produces error bands in the structure functions with magnitudes close to the smallest values attainable in SAXS investigations.
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  • 13
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 61-64 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Following the procedure suggested by May, Ibel & Haas [J. Appl. Cryst. (1982), 15, 15–19] for the correlation of transmission data with the level of neutrons scattered incoherently into the full solid angle 4π measurements have been made of the transmission and incoherent scattering intensities of aqueous buffers of different H2O/D2O ratios at temperatures between 280 and 343 K. That it is possible to extend the proposed calibration procedure to absorbing-ions-containing buffers is also shown.
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  • 14
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 65-70 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Small-angle neutron scattering experiments have been performed with aqueous dispersions of binary lipid mixtures. One component was protonated, the other was partly deuterated. By varying the mole fraction of the deuterated species the mean scattering-length density of the lipid lamellas and hence the contrast between liposomes and the solvent was changed. It is shown that this inverse contrast variation has the advantage of (i) a simpler data analysis, (ii) an increased resolution of homogeneous and heterogenous lipid distributions and (iii) a considerably increased sensitivity for the evaluation of phase diagrams in segregated lipid mixtures. Phase boundaries can now be determined to an accuracy of better than 1 mol%.
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  • 15
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 71-74 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A very simple method is described to align accurately any full four-circle diffractometer with respect to the incident beam. This method relies on anomalous transmission measurements. It has been found that the centroids of the Ge 220 anomalous transmission intensity distributions measured at the four main positions of the χ circle, that is 0, 90, 180, and 270°, not only provide an accurate determination of the reference angles for ω and φ, but also provide an accurate method to align the χ circle with respect to the direction of the incident beam. This procedure promises to be even more helpful for diffractometers installed at synchrotron radiation laboratories than for in-house installations.
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  • 16
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 75-79 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A computer program to calculate the contributions of crystal, capillary and a simple model of mother liquor to the overall absorption of X-rays has been written. It is based on the Gaussian quadrature method of integration; the crystal is described by the polyhedral faces bounding it, the capillary by its diameter, thickness and orientation with respect to the diffractometer axes and the mother liquor by the crystal faces that trap it between crystal and inner capillary wall. The program is written in Fortran for a VAX 11/780 computer and incorporates tables of mass absorption coefficients for silver, molybdenum and copper radiations for easy calculation of linear absorption coefficients.
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  • 17
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    Applied crystallography online 18 (1985), S. 80-84 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A method is described for semiquantitative X-ray diffraction phase analysis, which involves the addition to the investigated multicomponent system of known large (about 80–95%) amounts of a crystalline substance originally not contained in the system. This results in a decrease of the diffraction line intensities of the components to be measured to small but detectable values. The weight fraction of a component is related to the added fraction of the doping substance and to the fraction of that component remaining in the doped sample. The method is very simple and yields the weight fractions of the major components in the system with a typical error of a few percent. The weight fractions of the minor components cannot be determined with fair accuracy in this way. The method is appropriate in cases where only a small amount of the investigated system is available. Optimum conditions to attain maximum accuracy of the method are discussed.
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  • 18
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 85-92 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The use of a varying-step algorithm now allows the simulation of traverse topographs and of section topographs taking into account the real width of the incident beam. However, computation time remains a critical factor in practical use. With an array processor it is possible to decrease the computation time significantly. It is shown that pictures of good quality may be obtained in a reasonable time using local facilities. The influence of various parameters on the accuracy of the simulations is discussed. It is demonstrated that local machines can be more useful, in crystallography, than giant computers often difficult to reach through the network of communications.
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  • 19
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 106-109 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A simple method for in situ alignment of samples in a double-crystal X-ray topography system is described. This method permits a specific crystallographic axis to be made coincident with the sample rotation axis used to set the Bragg angle. Surface reflections from approximately orthogonal crystallographic planes are required and tables of such planes suitable for alignment of cubic crystals are given. This procedure allows rapid setup for the other accessible surface reflection or transmission topographs.
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  • 20
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    Applied crystallography online 18 (1985), S. 114-119 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: This article presents mathematical methods for calculating the shoulder limit and detection limit for two merging Pearson VII functions. Results are given for the particular case of the modified Lorentzian (n = 2). The modified Marquardt algorithm of the data reduction program used by the authors is briefly discussed. Synthetic diffraction patterns are used to determine a practical detection limit for this program that compares favourably with the theoretical detection limit.
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  • 21
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 110-113 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: With a highly convergent electron beam entering a small crystal area, the Bragg condition may be fulfilled simultaneously for many diffraction orders along a reciprocal-lattice direction, and reflections with (sin θ)/λ 〉 2 Å−1 are accessible. Considerations based on the dynamical theory of electron diffraction suggest that for Bragg reflections with (sin θ)/λ 〉 1 Å−1, 100 keV electrons can be treated quasi-kinematically when the crystal thickness is less than 1000 Å, and this is supported by experiments. This simple approach has been used to determine the D-induced static displacement modulation δ of V along the a axis (monoclinic indexing) in the β phase of V2D. From visual inspection of the Bragg intensities for large diffraction orders, up to (sin θ)/λ = 2.35 Å−1, it is concluded that δ = 0.070 (5) Å.
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  • 22
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    Applied crystallography online 18 (1985), S. 120-122 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: It is shown that an X-ray interferometer consisting of two crystals cut from different pieces of silicon material can be successfully operated. The dependence of the visibility of the interference pattern on different thicknesses of beam splitter and analyzer is investigated.
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  • 23
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    Applied crystallography online 18 (1985), S. 93-105 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A systematic study of the variations of the contrast of a dislocation in silicon on section topographs with the depth of the line was performed both experimentally and with computer simulations. Mo Kα1 radiation and 33{\bar 3} and {\bar 3}{\bar 3}3 symmetric reflections were used. The crystal thickness was 440 μm so that the value of μt was 0.64. The influence of the orientation of the dislocation was studied for values of the angle between the line and its Burgers vector ranging between 60 and 90° in the glide plane. It was observed that when the dislocation lies close to the entrance surface, whatever its orientation, its image is centred around the trace of the plane of incidence passing through the intersection of the dislocation with the direct beam while when the dislocation lies close to the exit surface its image is centred around the projection of the dislocation on the section pattern. The variation of the orientation of the image for intermediate depths of the dislocation is interpreted by means of the geometrical construction of the dynamical image. The values of the orientation of the image calculated according to this simple model are in good agreement with those measured on both experimental and simulated topographs. The same geometrical model enables the difference in the relative positions of the direct and dynamic images of stereo pairs to be explained. A new feature was observed in the simulated images and several of the experimental ones, namely a concentration of intensity along the projection of the dislocation in the reflected direction. Slit width was taken into account in the simulations for a better fit with experimental topographs but not polarization, which was taken to be normal to the plane of incidence. Because of the small value of the crystal thickness and of μt, the variation of the contrast with the Burgers vector is very small, making its determination very difficult.
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    Applied crystallography online 18 (1985), S. 130-130 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Applied crystallography online 18 (1985), S. 122-125 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The Rayleigh scattering of Mössbauer radiation has recently been applied to the study of disordered macromolecular systems. A general program has been developed for the analysis of the scattering intensities obtained with this technique. The methodology, which follows the line of the X-ray analysis of disordered systems, has been improved and it can provide information on the static and dynamic structures from the Fourier transform of the total and elastic scattering intensities. A flow-chart of the whole program with its main features and the organization of input-output are also described.
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    Applied crystallography online 18 (1985), S. 126-130 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A computer program for simulating convergent-beam electron diffraction patterns from single crystals and bicrystals is described. The program is based on the dynamical theory of electron diffraction, and the intensity of a convergent-beam disc is constructed from the individual intensities of a number of plane waves incident on the specimen. For the bicrystal case, this program allows the influence of parameters such as the location of the boundary plane and a rigid translation at the boundary to be investigated. These effects are discussed for a horizontal (111) twin boundary in silicon.
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    Applied crystallography online 18 (1985), S. 131-134 
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    Notes: A simple analytic method to correct the experimentally observed spin-flip and non-spin-flip scattering cross sections in neutron polarization analysis experiments for the effects of multiple scattering is presented. From known parameters of the constituent elements of a specimen and from the measured experimental cross sections the single scattering cross sections can readily be determined. This is particularly useful in situations where the scattering is isotropic or exhibits only slight angular dependence.
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    Applied crystallography online 18 (1985), S. 135-140 
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    Notes: Reflecting properties of a double-crystal (DC) monochromator consisting of two elastically bent perfect silicon crystals in the parallel non-dispersive (1, −1) setting were experimentally treated. Using an unconventional fully asymmetric geometry, the effective mosaicity may be significantly enhanced up to the value of about 10−2 rad. Test experiments were performed on the 111 and 400 reflections for wavelengths of 0.2 nm and 0.157 nm, respectively. The experimental results obtained are found to be in good agreement with the theoretical predictions published in a previous paper [Mikula, Kulda, Vrána & Chalupa (1984). J. Appl. Cryst. 17, 189–195].
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    Applied crystallography online 18 (1985), S. 141-144 
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    Topics: Geosciences , Physics
    Notes: Crystallographic properties of depleted uranium alloys (0.75 wt% Ti) with two different heat treatments were studied by neutron powder diffraction methods. The crystal structures are essentially the same as that of pure α-uranium metal, but with somewhat different unit-cell dimensions. The super-saturated Ti impurity in the quenched sample is primarily substitutional. Diffraction lines of the quenched uranium alloy showed a clear strain broadening. The r.m.s. strain obtained from the broadening was 0.0019.
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    Applied crystallography online 18 (1985), S. 145-149 
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    Topics: Geosciences , Physics
    Notes: A new technique is described for performing high-pressure single-crystal neutron diffraction [up to 20 kbar (2 GPa) at room temperature], using a BeCu pressure cell, an area detector and the Los Alamos National Laboratory pulsed neutron source. Success of this method depends on the increase in information available with a multi-wavelength pulse neutron source, a novel orientation of a cylindrically symmetric pressure cell with its axis coincident with the neutron beam and a specific crystal orientation within the pressure cell. Bragg scattering from the pressure cell is avoided and background for a given 2θ is constant. For a crystal of orthorhombic or higher symmetry oriented with the incident beam passing midway between the major lattice vectors, it will be possible to refine a complete three-dimensional structure with data collected from only one pressure loading. Preliminary investigations of Tl3PSe4 lattice parameters (space group Pcmn) at 15(1)kbar yielded linear compressibilities (× 1000 in kbar−1) of Ka = 1.05(8), Kb = 1.50(10), Kc = 1.20(8). The anisotropic compressibility is explained by examination of the ambient-pressure room-temperature structure.
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    Applied crystallography online 18 (1985), S. 150-155 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An X-ray powder diffractometric procedure has been developed to determine the lattice parameters of long-chain hydrocarbons and mixtures thereof. Useful information was limited to low diffraction angles owing to the large size of the unit cell. Intensities were measured in the reflection mode for thick samples with low absorption. Centroids of the diffraction profiles were corrected for axial beam divergence, sample flatness, displacement and transparency and goniometer scale zero position. An internal Si standard was mixed with the sample to determine the displacement of the sample surface from the goniometer axis. The values of a, b and c for the orthorhombic structures n-tricosane (n-C23H48) are 4.965(3), 7.462(4) and 62.12(2) Å and for n-pentacosane (n-C25H52) are 4.964(3), 7.450(4) and 67.21(2) Å. The values agree well with earlier single-crystal studies except for c for which a larger value is reported in the earlier work, probably due to sample impurity.
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    Applied crystallography online 18 (1985), S. 156-158 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Crystal lattice parameters of mixtures of the normal alkanes n-C23H48 and n-C25H52 have been determined by X-ray powder diffractometry. The c-axis length increases nearly monotonically with increasing C25H52 content, a and b are larger for the mixtures than for the pure substances with maximum values at 15% n-C25H52. The small but significant increases in a of 0.6% and b of 0.9% have not been previously reported.
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    Applied crystallography online 18 (1985), S. 159-164 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An interactive program for comparison of experimental with theoretical martensitic transformation data and for orientation determination from Laue and zero-layer reciprocal-lattice photographs is described. The program can generate orthographic, gnomonic, Laue and zero-layer reciprocal-lattice projections of lattice vectors, circles and latitude-longitude nets. A utility for habit-plane calculation from surface trace data and its diagrammatical representation is provided. Drawings before and after transformation can be superimposed. Output from program MRTNST [Ledbetter & Wayman (1971). Mater. Sci. Eng. 7, 151–157] (altered to handle triclinic lattices) can be read directly by COATI, which also facilitates the graphical method of martensitic calculations. A lucid command language allows easy manipulation of previously complex procedures.
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    Applied crystallography online 18 (1985), S. 165-169 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A rigid-body refinement method and program for crystallography of macromolecules is described. Orientational and translational parameters are refined by fitting the molecular Fourier transforms to the observed structure-factor amplitudes. The range of convergence of the method has been tested on four examples with known crystal structure: PTI, chymotrypsinogen and two forms of α1 anti-trypsin. It was successfully applied in the structure solution of two unknown crystal structures: a third form of α1 anti-trypsin and C-phycocyanin.
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  • 35
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    Applied crystallography online 18 (1985), S. 170-172 
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    Notes: A chemical reaction, the hydration of CaSO4.½D2O, was followed in real time in an on-line neutron diffraction experiment at different temperatures. The results of the reactions are presented as diagrams showing the evolution of the intensities of CaSO4.2D2O in real time. The hydration passes through the formation of a gel interphase. The dehydration of CaSO4.2D2O was followed in the same way at temperatures up to 420 K.
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  • 36
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    Applied crystallography online 18 (1985), S. 173-180 
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    Notes: Analyses of high-resolution neutron powder diffraction data, using both the Pearson VII and pseudo-Voigt peak shape functions, have revealed a range of peak shapes from essentially Gaussian to Lorentzian and beyond. Moreover, the refinements show that the Lorentzian character of the peaks in each pattern increases with increasing diffraction angle. Both kinds of shape change are associated with varying relative contributions to the peak profiles of the instrumental resolution, isotropic crystallite strain and crystallite size effects. Rietveld analysis of powder data with the standard Gaussian form when the peaks have significant Lorentzian character has little effect on atomic positional parameters, but it leads to an overestimation of the thermal vibration coefficients and higher least-squares residuals.
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  • 37
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    Applied crystallography online 18 (1985), S. 181-183 
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    Notes: The anomalous scattering factors of zinc and silver in samples of Al-rich Al–Zn–Ag have been measured near their K-absorption edges. EXAFS spectra obtained from the Stanford Synchrotron Radiation Laboratory were converted to the imaginary part of the atomic scattering factor f′′ using the optical theorem. With a knowledge of f′′(E), f′, the real part of the atomic scattering factor, was determined from the Kramers–Kronig dispersion relation.
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  • 38
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    Applied crystallography online 18 (1985), S. 183-184 
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    Topics: Geosciences , Physics
    Notes: From a given initial unit cell the program generates new lattices that are distributed among crystal systems by a purely metrical criterion and sorted according to an empirical figure of merit. For each solution the output contains the new cell parameters along with the corresponding transformation matrix to be applied to the initial unit cell.
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  • 39
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    Applied crystallography online 18 (1985), S. 188-189 
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    Applied crystallography online 18 (1985), S. 190-190 
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    Applied crystallography online 18 (1985), S. 185-188 
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    Notes: The restrained reciprocal-space least-squares refinement program of Hendrickson & Konnert [Computing in Crystallography, edited by R. Diamond, S. Ramaseshan & K. Venkatesan, pp. 13.01–13.25. (1980). Bangalore: Indian Academy of Sciences] has been modified to include non-bonded and/or hydrogen-bonded contacts between molecules related by symmetry operations and/or unit-cell translations. The modified program has been tested on an inhibited form of aspartate aminotransferase, which is an α2 dimeric enzyme with a crystallographic twofold axis relating the subunits. A number of heretofore unseen close contacts between atoms of separate subunits were located and correctly dealt with by the modified program.
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    Applied crystallography online 18 (1985), S. 189-190 
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    Applied crystallography online 18 (1985), S. 190-190 
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  • 44
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    Applied crystallography online 18 (1985), S. 191-196 
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    Topics: Geosciences , Physics
    Notes: A new method is described to determine accurately the intensities of reflexions in the case of oblique texture electron diffraction. The method is based on a comparison between experimental values of intensities and those calculated with a formalism that takes into account the orientation function of the particles. It allows the problems that arise from frequent overlapping of reflexions to be surmounted. A concrete example of the application of this method is given the structure refinement of a mica with muscovite–phengite composition.
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  • 45
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    Applied crystallography online 18 (1985), S. 197-204 
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    Notes: Convergent-beam electron diffraction has been used to confirm the accepted space group of rutile (TiO2) and to study in detail the dependence of the intensity of the space-group-forbidden reflections on crystal thickness and orientation. The observations are shown to be in detailed agreement with computer-simulated patterns calculated using the standard structural parameters. The diffraction results provide a basis for understanding the high-resolution electron-microscope images of rutile crystals oriented close to the [001] zone in which the effects of the space-group-forbidden reflections are important. It is concluded that satisfactory agreement exists between experimental and calculated images provided that allowance is made for uncertainty in the orientation of the crystal.
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  • 46
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    Applied crystallography online 18 (1985), S. 214-218 
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    Notes: A new integrated device for the structural study of liquid or amorphous compounds is described. The X-ray scattering pattern produced by the sample is quickly recorded by a micro-computer-controlled goniometer with position-sensitive detection. Interactive software allows both experimental data processing and simulation from structural models.
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  • 47
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    Applied crystallography online 18 (1985), S. 205-213 
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    Notes: An improved transform technique has been developed [Gerber (1983). Thesis, Wilhelm-Pieck-University Rostock, German Democratic Republic] for calculating the particle size distribution N(R) for spherical particles with radii R from small-angle X-ray scattering data. This method permits N(R) to be calculated from analytical expressions that were derived for point collimation and for infinitely long slit collimation. A special procedure has been introduced in order to reduce termination errors. The technique described and those developed by Schmidt [Brill, Weil & Schmidt (1968). J. Colloid Interface Sci. 27, 479–492], Vonk [J. Appl. Cryst. (1976), 9, 433–440] and Glatter [J. Appl. Cryst. (1980), 13, 7–11] were used for calculating particle size distributions from theoretical scattering curves and from an experimental scattering curve of suspended SiO2 particles (Ludox). The results obtained by the different techniques were compared, and reasonable results are given by all methods employed. The accuracy of the size distributions calculated by the improved method is somewhat higher than that obtained by Schmidt's transform technique. With Glatter's procedure, the deviations from the exact distributions are comparable to those from this improved transform technique, but the use of Glatter's program requires a large computer, whereas the new method has the advantage of being suitable for a small computer. Vonk's program also requires a large computer, and the deviations obtained are larger than those produced by other methods. The experimental scattering curve of the Ludox sample was also evaluated by assuming a log-normal distribution for the particles. The parameters μ and σ of this function were determined from a set of small-angle X-ray scattering structural parameters. The resulting log-normal distribution is significantly different from the size distribution calculated by our method.
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    Applied crystallography online 18 (1985), S. 237-240 
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    Notes: It is shown by anomalous X-ray scattering that the absolute configuration of LiIO3, originally determined by Li Yin-yuan, Fan Hai-fu & Chia Shou-chuan [Sci. Sin. (1973), 16, 130–135], is incorrect, in accordance with the prediction of Glazer & Stadnicka [(1985). Submitted to J. Appl. Cryst.]. Measurements of the optical rotatory dispersion are also reported.
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    Applied crystallography online 18 (1985), S. 219-229 
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    Notes: Different functional parameterizations of the radiation intensity scattered by an N-component amorphous sample are considered. Each parameterization is such that (i) it depends only on the areas and on the angularities of the samples' interphase surfaces, (ii) it fulfils all the known physical constraints and (iii) it yields a rather simple algebraic expression both for the correlation function and for the scattered intensity. The parameterizations have been used for analysing the scattering data relevant to some three-component catalysts. Provided the volume fraction of the metal is not very small, the best fit yields satisfactory results only for some of the considered parameterizations. In this way, the determination of both the areas and the angularities of catalysts appears possible.
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    Applied crystallography online 18 (1985), S. 230-236 
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    Notes: Solute partitioning during decomposition of a ternary alloy may be evaluated through the inversion of a system of linear equations, obtained by performing at least three independent small-angle scattering experiments. The merits of neutron scattering (with isotopic contrast) and of anomalous X-ray scattering (near the absorption edges) are compared. It appears that neutron scattering, although having good contrast, is not suited to these studies since slight structural differences between the three samples may lead to erroneous results. On the other hand, the use of the same sample in anomalous scattering avoids this problem, but with the drawback of a more ill-conditioned system. Nevertheless, the possibility of performing more than three anomalous experiments may improve the results and a new analysis of data is proposed.
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    Applied crystallography online 18 (1985), S. 253-257 
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    Notes: An algorithm for a safe generation of the table of expected reflections in the Arndt–Wonnacott rotation camera is given. It relies upon classic quadratic matrix algebra. Some mathematical theorems are recalled. This algorithm is part of a series of programs developed at Orsay for the treatment of rotation-camera photographs.
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    Applied crystallography online 18 (1985), S. 248-252 
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    Notes: The fast Fourier transform algorithm commonly used for line profile analysis requires a list of values of the diffracted intensity with constant sinθ step; raw data are usually obtained at constant 2θ step; to interpolate between the measured values an analytic expression of the profile function is very useful. Statistical estimation is used to fit an analytic function to data; the only assumption made is the continuity of this function and no critical initialization is needed. Three different expressions are used: a Fourier sum for the peak and two polynomials of a suitable variable for the tails; the algorithm provides continuity for the function and its first derivative. Simulated examples using a Lorentzian and a Gaussian function are given and several criteria of goodness of fit are examined. The program runs on a PDP 11/03 Digital computer with only 45 kbytes available memory.
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    Applied crystallography online 18 (1985), S. 241-247 
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    Notes: Although the quality of a structure model obtained from small-angle X-ray or neutron scattering curves for polymers can be determined qualitatively by comparing the isotropic scattering curve calculated for the model with the experimental scattering data for a solution of polymer molecules, other methods are needed for a more precise evaluation. A model resolution function has been defined to permit quantitative comparisons. With this function, the quality of the approximation can be assessed, and the structure resolution can be determined. An overinterpretation of scattering curves by use of complex but uniform-density models can thus be avoided. Furthermore, the value of the Porod volume calculated from the scattering data has been found to depend strongly on the interval in which the scattering data are recorded or selected for evaluation. The calculations with the atomic model curves showed that it is impossible to compute physically meaningful values of the hydration of the molecules from the Porod volume and the dry volume by use of extrapolated scattering curves with an insufficient resolution. The theory of the model resolution function and the interpretation of the Porod volume have been verified and tested with experimental scattering curves from solutions of RNA molecules.
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    Applied crystallography online 18 (1985), S. 263-263 
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    Applied crystallography online 18 (1985), S. 258-262 
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    Notes: STRUPL084 is a Fortran plot program for drawing crystal structures in polyhedral or skeletal representation. All data are read in free format by standard Fortran routines. Atomic positions are also accepted in formats compatible with the input for the programs SHELX and ORFLS. The structure can be rotated by three rotation angles applied to the orthogonal axes. Instead of giving the rotation angles a view direction can be specified. The output includes a list of direct and orthogonal coordinates and tables with interatomic distances and angles. Atoms that were found to form coordination polyhedra are listed separately. The program is `user friendly' inasmuch as an acceptable plot can be achieved with minimum input by making use of the default options. Atoms not belonging to any polyhedra can be drawn as circles with specified radii.
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    Applied crystallography online 18 (1985), S. 264-264 
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    Applied crystallography online 18 (1985), S. 263-264 
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    Applied crystallography online 18 (1985), S. 264-265 
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    Applied crystallography online 18 (1985), S. 265-265 
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    Applied crystallography online 18 (1985), S. 265-266 
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    Applied crystallography online 18 (1985), S. 267-271 
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    Notes: The diffraction pattern of cathodically charged austenite consists of broad diffraction bands, often composed of more than one maximum and located close to the position of the regular diffraction peak of the f.c.c. austenitic lattice. The source of these bands was attributed to a nonuniform spatial distribution of hydrogen within the thin surface layer of the material. Calculated diffraction profiles are in good qualitative agreement with the observed profiles. Measurements of the shift of the centroid of the diffraction band were used to estimate the effective diffusion coefficient of hydrogen in austenite.
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    Applied crystallography online 18 (1985), S. 272-274 
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    Notes: Reflection from a perfect crystal is used to produce a parallel beam of Kα1 radiation. The losses due to large distances, which are needed for elimination of the Kα2 component, are compensated by a totally reflecting guide tube. The measured flux of Kα1 from a Cu-target X-ray tube at 40 kV and 40 mA was 5 × 105 counts s−1 on an area of 0.5 mm2, when an Si(220) monochromator and a glass guide tube were used. It is estimated that 1 × 107 counts s−1 are available with a Ge(111) monochromator and a gold-plated guide tube. The angular resolution is about 0.1 mrad.
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    Applied crystallography online 18 (1985), S. 275-278 
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    Notes: Growth defects were studied by X-ray topography in a succession of plates cut parallel to the basal planes of two quartz crystals from an Italian druse (Rocca dei Cristalli, Val Malenco, Italy). Growth bands, dislocations and precipitates are the dominant defects. Defect configurations, Burgers vectors and orientations of line defects were found to be similar in both crystals. Distinctive growth marks characterize the growth history of the druse: in particular, characterization was made of unreported dislocations with 〈a〉 Burgers vectors, whose line orientations deviate from the basal plane by an angle of about 10°. These dislocations, referred to here as pseudo-basal dislocations (p.b.d.), were found to be perpendicular to the x {51{\bar 6}1} faces.
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    Notes: The film absorption factors for CEA Reflex 25 X-ray film have been estimated by three different methods as a function of wavelength in the range 0.3 ≤ λ ≤ 2 Å. This wavelength range encompasses many absorption edges of interest in X-ray crystallography to optimize anomalous dispersion, those wavelengths used to reduce protein crystal absorption (λ ≤ 1 Å), and the spectral range utilized for protein crystal Laue diffraction at synchrotron radiation sources. The value of the film factor at a given λ is important to many protein structural projects.
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    Applied crystallography online 18 (1985), S. 279-295 
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    Notes: Diffraction intensity pole figures are often used for the determination of orientation distribution function (o.d.f.) expansion coefficients. The intensity can be seen as a convolution of the o.d.f. times unity with respect to one rotation angle (about the direction of measurement). The `normal' polycrystalline diffraction experiment only yields the even-order o.d.f. coefficients. The experiment itself imposes a centre of inversion even upon non-centrosymmetric crystals. Crystals may exhibit a centre of inversion themselves. The hkl and {\bar h}{\bar k}{\bar l}contributions to the intensity are indistinguishable then owing to the centre of inversion. As a consequence, the odd-order coefficients cannot be determined. The mean value of a general physical property determined by means of diffraction can be taken as a convolution of the o.d.f. times the single-crystal value of the physical property with respect to the rotation angle mentioned before. The dependency of the physical property on the rotation angle leads to more information being extracted from the o.d.f. in the property's mean-value pole figure. Then, all o.d.f. coefficients may be present in the mean value, i.e. the measurement. Consequently, diffraction-line-shift strain pole figures exhibit even- and odd-order o.d.f. coefficients, present or induced centres of inversion notwithstanding. If the dependency of the single-crystal strain on the rotation angle is known no model of elastic polycrystal coupling is needed. However, this does not occur in practice. The present state of the art does not allow the Kröner model to be used for textured materials. In this paper the Reuss model is used. If the (applied) macrostresses are known, the o.d.f. coefficients can be obtained from the formulae presented.
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    Applied crystallography online 18 (1985), S. 301-307 
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    Notes: A method allowing the calculation of the diffraction line profiles of a powder, whose crystallites are convex polyhedrons, is described. The decomposition of the crystallite volume into elementary prisms distinguishes three cases. The analytical expression of the results allows their derivation in the case of a linear size distribution. With instrumental broadening causes taken into account, an application of this method is given in restoring the whole X-ray diffraction pattern of samples of finely divided powders of boehmite, AlOOH.
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    Applied crystallography online 18 (1985), S. 308-315 
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    Notes: An error analysis is performed for a slit-length-smeared SAXS curve of polystyrene in benzene. The desmearing and further calculations are done by indirect Fourier transformation. Four different functions are considered. The results are compared and the different error propagation properties of the chosen functions are discussed.
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    Applied crystallography online 18 (1985), S. 316-319 
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    Notes: To improve the growing of single crystals for structural analysis, especially those of low-melting-point materials, a new technique and the appropriate apparatus have been developed. The heat radiation of a halogen lamp of adjustable intensity is focused by a parabolic mirror on the sample capillary, which is mounted on a diffractometer and cooled by a gas stream at a controlled temperature. The focus can be moved along the length of the capillary in any direction, for horizontal or vertical miniature zone melting or Bridgman techniques. The heat source and the movable mirror are controlled by a microprocessor, which allows systematic and software-supported search and reproduction of suitable experimental growing conditions.
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    Applied crystallography online 18 (1985), S. 320-325 
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    Notes: From the quantitative analysis of the diffuse scattered intensity in powder diagrams valuable information about the disorder in crystals may be obtained. According to the dimensionality of this disorder (0D, 1D, 2D or 3D corresponding to diffuse peaks, streaks, planes or volume in reciprocal space) a characteristic modulation of the background is observed, which is described by specific functions. These are derived by averaging the appropriate cross sections over all crystallite orientations in the powder and folding with the resolution function of the instrument. If proper account is taken of all proportionality factors different components of the background can be put on one relative scale. The results are applied to two samples of glassy carbon differing in their degree of disorder. The neutron powder patterns contain contributions from 0D (00l peaks due to the stacking of graphitic layers), 1D (hkζ(streaks caused by the random orientation of these layers) and 3D (incoherent scattering, averaged thermal diffuse scattering, multiple scattering). From the fit to the observed data various parameters of the disorder like domain sizes, strains, interlayer distances, amount of incorporated hydrogen, pore sizes etc. are determined. It is shown that the omission of resolution corrections leads to false parameters.
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    Applied crystallography online 18 (1985), S. 326-333 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Intensity profiles of exit beams of a triple-Laue-case neutron interferometer have been measured photographically and compared with profiles calculated from the dynamical theory of perfect-crystal neutron diffraction. In order to avoid smear by an extended source a narrow incident beam only 0.2 mm wide was used. The spreading in the Borrmann triangles of the component crystals S, M, A of the interferometer was taken into account by a spherical wave calculation. The particular aim was to trace the influence of geometrical aberrations of the wafer thicknesses and deviations from so-called ideal geometries on the profile shapes and the phase homogeneity of the interferometer. It could be shown that previously observed `plait'- or `chessboard'-like patterns occurring in exit beams of neutron interferometers can be fully explained by the action of spherical wave interference disturbed by imperfections of the geometry. The agreement found between theory and experiment is very good. From the results, experimentally confirmed geometrical tolerances for the manufacture of neutron interferometers can be deduced.
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    Applied crystallography online 18 (1985), S. 334-338 
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    Notes: A rapid method is described for aligning a double-crystal diffractometer based on the design of Hart (Characterization of Crystal Growth Defects by X-ray Methods, edited by Tanner & Bowen, pp. 483–485. Plenum Press, London, 1980). The theoretical intensity profiles are derived for variations in crystal tilt and rotation, and a method is described that uses these profiles to align any double-crystal diffractometer in a systematic way, suitable for computer automation. The alignment requirements for simple mismatch measurements are also given.
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    Applied crystallography online 18 (1985), S. 436-441 
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    Topics: Geosciences , Physics
    Notes: The dimensions of spot integration domains are generally computed using an expansion scheme that takes account of the effects of the oblique incidences of the incident beam on the crystal and of the diffracted beam on the film. Since large cells result in diffraction spots very close to each other, it is necessary to predict their size accurately in order to avoid both the inclusion of parts of neighbouring spots and the non-inclusion of part of the spot under evaluation. General formulae are given for overall spot sizes in the case of a parallelepipedic crystal having two pairs of faces parallel to the spindle axis of the camera.
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    Applied crystallography online 18 (1985), S. 473-479 
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    Notes: Small-angle neutron scattering techniques developed in the preceding paper [Berk & Hardman-Rhyne (1985). J. Appl. Cryst. 18, 467–472] are used to obtain microstructural parameters of high-purity alumina powder. The values of the particle size, volume fraction and surface area have been obtained and are compared to data from techniques such as laser light scattering, X-ray sedigraph and scanning electron microscopy. The particles exhibit a log–normal distribution and are spherical in shape with a mean particle size of 342 nm determined from SANS analyses of both beam broadening and Porod regions.
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    Applied crystallography online 18 (1985), S. 487-492 
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    Topics: Geosciences , Physics
    Notes: Expressions for the absorption correction function are obtained in the form of integral equations for the case of a flat-plate sample and a position-sensitive detector. It is shown that the absorption correction used for both transmission and reflection geometries with a conventional diffractometer may be applied to a diffractometer equipped with a linear position-sensitive detector. The application of a Savitzky–Golay-type digital filter considerably facilitates the analysis of the data without losing pertinent information.
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    Applied crystallography online 18 (1985), S. 480-486 
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    Topics: Geosciences , Physics
    Notes: Anomalous small-angle scattering (ASAXS) spectra from Al–Zn and Al–Zn–Ag alloys have been recorded at the Stanford Synchrotron Radiation Laboratory (SSRL). The data were obtained at different energies close to the Zn absorption edge. For the binary alloy, the ASAXS intensities follow quantitatively the variation in the atomic scattering factor of zinc. For the ternary alloys, the anomalous effect decreases when the Zn content decreases. Although only weighted sums of the partial structure functions could be determined, it is shown that the results are consistent with the `two-phase' unmixing model and the direction of tie lines of the metastable miscibility gap has been determined. A new method for analyzing ASAXS data for two absorption edges is proposed.
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    Applied crystallography online 18 (1985), S. 509-512 
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    Notes: A new X-ray topographic method is proposed that makes use of the kinematical diffraction component, which is significantly more sensitive to the crystal-surface imperfections than dynamical Laue–Bragg diffraction. The sensitivity of the method has been studied using a triple crystal diffractometer to separate kinematical and dynamical components of the diffraction intensity curve when the Bragg condition is nearly satisfied.
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    Applied crystallography online 18 (1985), S. 506-508 
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    Notes: The contribution to the size of a Bragg reflection due to the interaction of the wavelength dispersion of a monochromator crystal, M, and of a specimen crystal, c, is considered from the two-dimensional Δω, Δ2θ viewpoint. Its variation with change in scan mode is demonstrated. For the ω/θ scan mode, the contribution in respect of Δ2θ [i.e. (Δλ/λ)tan θc] is independent of the monochromator used and is the same as for the non-monochromator case. For the ω/2θ scan mode, the corresponding contribution [(Δλ/λ)tan θM] is constant and so, for the conventional one-dimensional measurement procedure, a receiving aperture of constant width may be used to collect intensities over the full range of θc.
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    Applied crystallography online 18 (1985), S. 513-518 
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    Topics: Geosciences , Physics
    Notes: A method for determining cubic stiffness constants from polcrystalline Young's modulus and X-ray elastic constants is described. The relations used among these elastic constants are those based on Kröner's quasiisotropic model. The X-ray elastic constants required [S1(hkl)] are obtained by measuring various (hkl) d spacings of a stressed specimen under symmetric θ–2θ scan mode. An application to an Fe–31Ni alloy has given the results: C11 = 1.47, C12 = 1.05 and C44 = 1.24 × 1011 Pa.
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    Applied crystallography online 18 (1985), S. 533-534 
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    Topics: Geosciences , Physics
    Notes: Growth defects in a synthetic berlinite sample were studied at high temperature (300–500 K) by X-ray topography. Preliminary observations of contrast changes with temperature are reported.
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    Applied crystallography online 18 (1985), S. 519-527 
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    Topics: Geosciences , Physics
    Notes: The beam polarization ratio of a dual graphite monochromator system was studied with the Borrmann polarimeter technique in the wavelength range between 0.7093 and 1.6782 Å. This ratio depends on the polarization of the beam incident on the first `crystal', on the properties of the `crystals' and on geometrical effects, especially those arising from the collimation conditions. All these dependences were studied. Furthermore, the experimental difficulties in using a Borrmann polarimeter were examined with some care and are outlined for the benefit of others who realise the importance of measuring their own beam polarization ratio. In this connection, a number of pictures of scans showing the horizontal and vertical divergences, the background levels arising from Borrmann crystals of inadequate thickness, the effects of crystal settings on χ scans etc. are displayed. In accordance with custom, the results are reported in terms of the exponent n in the expression (beam polarization ratio) K′ = cos 2n2θm, where the 2 in the exponent arises from using a dual monochromator. As is well known, secondary extinction leads to values of n from near zero to two, even if the incident beam is unpolarized, n values ranging from 0.35 to 1.67 were found and these are discussed in terms of polarization of the incident beam and the collimation conditions.
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    Applied crystallography online 18 (1985), S. 535-536 
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    Topics: Geosciences , Physics
    Notes: The similarities of the observed and calculated powder X-ray diffraction patterns show that CuCrO4.2CuO.2H2O is isomorphous with Cu3(SO4)(OH)4. In an unusual replacement chromium substitutes for sulfur.
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    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 41 (1985), S. 38-40 
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    Acta crystallographica 41 (1985), S. 1-4 
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    Acta crystallographica 41 (1985), S. 5-11 
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    Acta crystallographica 41 (1985), S. 21-26 
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    Acta crystallographica 41 (1985), S. 11-21 
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    Acta crystallographica 41 (1985), S. 27-32 
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    Acta crystallographica 41 (1985), S. 33-41 
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    Acta crystallographica 41 (1985), S. 47-56 
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    Acta crystallographica 41 (1985), S. 66-76 
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    Acta crystallographica 41 (1985), S. 77-79 
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    Acta crystallographica 41 (1985), S. 80-80 
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    Acta crystallographica 41 (1985), S. 84-87 
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    Acta crystallographica 41 (1985), S. 81-83 
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