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  • American Meteorological Society
  • International Union of Crystallography (IUCr)
  • 1995-1999  (3,242)
  • 1980-1984  (4,096)
  • 1975-1979
  • 1995  (3,242)
  • 1981  (1,879)
  • 1980  (2,217)
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  • 1995-1999  (3,242)
  • 1980-1984  (4,096)
  • 1975-1979
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  • 1
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 307-310 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Transparent yellow-greenish single crystals of Pb6GeO8 were obtained by spontaneous crystallization from a melt with a molar ratio of PbO:GeO2 = 4.7:1. The compound is monoclinic, probable space group P21/a, a = 52.665 (12), b = 15.063 (4), c = 23.949 (6) Å and β = 111.03 (5)°; Dm(293 K) = 8.65 (3), Dx = 8.653 Mg m−3 for Z = 64 formula units. Pb11Ge3O17 was synthesized by sintering high-purity oxides PbO and GeO2 of molar ratio 3.69:1 at 990 K. The compound is also monoclinic, probable space groups C2/c or Cc, a = 25.117 (5), b = 15.440 (2), c = 45.529 (13) Å and β = 103.20 (4)°; Dm(293 K) = 8.55 (2), Dx = 8.560 Mg m−3 for Z = 32.
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  • 2
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 311-315 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Series of chalcopyrite-type solid solutions AgGaxIn1−xSe2 and CuGaxIn1−xSe2, 0≤x≤1, have been prepared by direct synthesis from the melt. The space group is I\bar 42d (No. 122), Z = 4. The unit-cell parameters a and c and the ratio c/a change linearly with x. Powder data at 298 K are given for AgGaSe2, AgGa0.80In0.20Se2, AgGa0.70In0.30Se2, AgGa0.40In0.60Se2, AgGa0.20In0.80Se2 and AgInSe2, and for CuGaSe2, CuGa0.60In0.40Se2, CuGa0.30In0.70Se2 and CuInSe2.
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  • 3
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 318-337 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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  • 4
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 338-339 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: If the length of the focal spot is increased while the width remains constant, X-ray output can be increased without changing the specific loading on the anode.
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  • 5
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 391-394 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: To increase the integrated reflexion intensity of a monochromating crystal, the strain distributed due to impurity introduction can be utilized and, compared with conventional mechanical processing, can be a more controllable method. From this viewpoint, numerical computations on the dynamical diffraction theory for distorted crystals have been performed for the 220 reflexion of Cu Kα X-rays by Si crystals with several different strain distributions; the one changing linearly with depth from −10−3 at the surface to zero at 28 μm depth gives the maximum integrated intensity within the restriction that the full width of the intensity profile is 100′′. The integrated intensity in this case is 5.3 and 4.5 times as strong as that of a perfect crystal plate for σ and π polarizations respectively. It is more enhanced for shorter wavelengths, e.g. nine times for Mo Kα. In addition, that intensity profiles for distributed strains are cut sharply at both ends is certainly favourable for the purpose of monochromating white X-rays. A preliminary experiment with an intentionally processed sample showed a fourfold intensity increase for a σ-polarized Cu Kα line with a full width of 80′′.
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  • 6
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 401-401 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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  • 7
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 88-92 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The device described here has been designed to perform microcreep experiments and, simultaneously, to get X-ray topographic images of the sample. Such dynamic experiments are now possible with white synchrotron radiation (LURE-DCI Orsay). The sample material, germanium, is hard to machine; so a simple shape was chosen (rectangular platelet 20 × 5 × 0–2 mm). The grip system is quite simple and the whole assembly is compact enough to be adapted to fit a standard goniometer head. Temperatures as high as 923 K in air and forces up to few tens of Newtons can be reached. The first experiments on Ge bicrystals have shown the device to perform as expected.
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  • 8
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 78-87 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A polished plate of type Ia natural diamond, containing regions which had been bombarded by electrons of energy between 2.0 and 4.5 GeV to total doses of 1̃024 electrons m−2 in polarized-photon production experiments, was examined, both before and after annealing at 1133 K for 8 h, using birefringence, cathodoluminescence photography and spectroscopy, X-ray topography and a novel method for mapping differences of interplanar spacing; `dilatation topography'. The annealing effected some reduction of overall strain, but it also generated an enhancement of diffraction contrast and cathodoluminescence at certain grown-in defects that the specimen contained. By means of dilatation topographs, interplanar spacings in a region of maximum electron-beam damage were compared with those in least-damaged regions some millimetres away. In the case of (110) planes that had been grazed by the electron beam, the maximum relative expansion, Δd/d, in damaged regions so found was reduced from 1.2 × 10−3 to 0.9 × 10−3 by the annealing. Evidence was obtained that the magnitude of expansion in the region of maximum damage was dependent upon crystallographic direction. Criteria are suggested for selection of diamonds to be used in polarized-photon production experiments.
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  • 9
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 93-95 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Cell data for monoclinic sebacic acid COOH(CH2)8COOH, C10H18O4, and dodecanedioic acid COOH(CH2)10COOH, C12 H22O4, are accurately given: (C10) a = 15.064 (6), b = 4.987 (4), c = 10.142 (6) Å, β = 133.14 (5)°; (C12) a = 17.594 (8), b = 4.933 (3), c = 10.174 (5) Å, β = 132.35 (3)°. It is shown that crystallographic data for molecular alloys [C10]x[C12]1 −x are significantly different for those prepared by fusion (m.a.f.) and those by sublimation (m.a.s.). X-ray powder data are given for the two series of solid solutions.
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  • 10
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 95-96 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The cell constants for the title compound, HMTSFT–CNQ4, (C12F4N4).(C12H12Se4), M.W. 748.21, were determined from a single crystal exposed on a Syntex P{\bar 1} automated diffractometer and then refined from precision powder data with Cr Kα1 (2.28962 Å): a = 21.906 (5), b = 12.918 (3), c = 4.0184 (10) Å and β = 91.658 (10)°; U = 1136.7 Å3, Z = 2, space group C2/m; Dc = 2.186 Mg m−3.
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  • 11
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 128-131 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A &psgr;-φ goniometer with two axes of rotation, driven by stepping motors, was designed as an attachment for a horizontal &thgr;/2&thgr; goniometer. By means of this arrangement it is possible to measure strains and compute stresses in single crystals and in separate crystals of a bicrystal or a coarse-grained polycrystalline specimen. The available rotations also make it possible to investigate residual macrostresses and textures in polycrystalline specimens. Results of the test measurements on a tensile specimen of a molybdenum single-crystal are given.
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  • 12
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 132-134 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A calculation of γ(r), the correlation function which gives the X-ray scattering of a cubic object of uniform density, is given for the full range of r. A new method, which can be applied to other systems, is used. The function γ(r) and its first derivative are everywhere continuous, but γ′′(r) is discontinuous at r = L and r = L□2 (L = cube edge length). This leads to an intersect distribution of unexpected shape. The scattering intensity as a function of angle is calculated by Fourier inversion of γ(r).
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  • 13
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 135-140 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An experimental method is described which enables the inelastically scattered X-ray component to be removed from diffractometer data prior to radial density function analysis. At each scattering angle an energy spectrum is generated from a Si(Li) detector combined with a multi-channel analyser from which the coherently scattered component is separated. The data obtained from organic polymers has an improved signal/noise ratio at high values of scattering angle, and a commensurate enhancement of resolution of the RDF at low r is demonstrated for the case of PMMA (ICI `Perspex'). The method obviates the need for the complicated correction for multiple scattering.
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  • 14
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 148-153 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Until now, the calculation of intensities diffracted by layer structures has only been treated in the two extreme cases, namely (i) the layers interfere completely and (ii) the layers do not interfere (turbostratic structures). The present paper develops the mathematical treatment which allows the calculation in the intermediate case, namely when layers are only partially interfering.
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  • 15
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 141-147 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A niobium tungsten bronze crystal with a nominal composition 3 Nb2O5.8WO3 gives circular diffuse scattering in the electron diffraction pattern. The diffuse rings change shape and size when the crystal is reduced at high temperature. The observations are explained by improving the cluster model proposed by De Ridder, Van Tendeloo, Van Dyck & Amelinckx [Phys. Status Solidi A (1977), 41, 555–560]; the present clusters are composed of nine pentagonal-tunnel sites. The 1 MV high-resolution electron microscope images reveal that the clusters have several different atomic arrangements and compositions. The relation between the clusters and the micro-domains, formed in the initial stage of long-range ordering, is clarified.
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  • 16
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 163-167 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Analysis of Bragg X-ray intensities collected on a single-crystal diffractometer with a pyrolitic graphite monochromator in the diffracted beam has revealed small systematic errors which are a consequence of the necessarily large illuminated area of monochromator crystal.
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  • 17
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 154-162 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The amount of information which can be obtained from a small-angle X-ray experiment can be considerably increased by orienting the solute particles with external forces during the scattering experiment. In this paper it is shown that orientation by flow, for instance through a capillary tube, gives additional information about size, shape, flexibility and rotational diffusion of the particles. The only requirement, in order to obtain flow-oriented samples, is that the solute particles must be relatively large and asymmetric. On the other hand, if the scattering curve is dependent on the flow rate through the capillary, it can immediately be concluded that the solute particles are asymmetric (or they are deformed in the hydrodynamic field). Equations describing the relationship between flow rate, molecular shape and scattered intensity are given, and theoretical intensity patterns for some representative cases are presented. It follows that there is a fundamental difference in scattering patterns for oblate and prolate ellipsoids of revolution. This difference can be used to differentiate between these two cases. Some experimental results obtained using inorganic model colloids are presented.
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  • 18
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 13 (1980), S. 168-175 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An analysis of the small-angle scattering problem based on Shannon sampling is presented. It is shown that this approach leads to an accurate assessment of the information contained in a given data set and rigorous estimates of the errors inherent in the parameters derived therefrom.
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  • 19
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 3-7 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: There has recently been an increased amount of interest in laboratory equipment for extended X-ray absorption fine-structure (EXAFS) measurements. In an earlier paper a facility for performing such measurements easily in a few hours was described in some detail. In this paper, further development of the techniques is reported. The use of high-power rotating-anode X-ray generator, the design of an X-ray curved-crystal spectrometer, the factors governing the proper choice of monochromator crystals and the design of fast-counting detectors and electronics are discussed. In addition, it is shown how errors caused by characteristic lines in the spectrum can be eliminated by use of a flux stabilization circuit.
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  • 20
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 24-27 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Photographic neutron intensity measurements on a 2 mm3 single-crystal of triclinic lysozyme are compared with conventional neutron diffractometer data. The reflections were recorded with the oscillation technique. The structure factors were derived from the optical densities scanned by an automatic microdensitometer and processed by computer programs. A statistical analysis shows that the photographic data are of about the same accuracy as recently collected diffractometer data. For the same flux and crystal volume the data collection time is reduced by up to two orders of magnitude.
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  • 21
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 43-50 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A device is described which uses liquid nitrogen to generate a cold or hot gas stream which is blown directly onto the crystal mounted on an X-ray diffractometer. With a specially constructed high-vacuum (〈 1.3 × 10–5 Pa) jacketed silica Dewar tube, it can operate between 83 and 1120 K with a stability over long time periods of ± ¼ K below and ± 1 K above ambient temperature. In the latter case the short-time stability is ± ¼ K for hours. It gives an inert atmosphere at elevated temperatures and allows extensive data collection for the accurate determination of crystal structures. The evaporator, the automatic refilling system and the silica Dewar tube are described.
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  • 22
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 60-61 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A fitting method is proposed for X-ray diffraction profiles which requires only a small number of parameters.
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  • 23
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 61-62 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Complete solid solution is observed amongst the compounds of the type M1MgCr2(VO4)3 (where M1 = K, Rb or Tl). The solid-solution series obtained show linear changes in peak positions and peak intensities in their X-ray diffraction patterns. The crystallographic behaviour with respect to the value of x for (RbxK1−xMgCr2(VO4)3 and (TlxK1−x)MgCr2(VO4)3 solid solutions is discussed.
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  • 24
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 64-65 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Indexed powder patterns of the monoclinic phase, stable at room temperature, and of the orthorhombic phase, stable for T 〉 786 K, are given. The cell dimensions are: a = 15.737 (8), b = 9.231 (5), c = 18.224 (9) Å, β = 125.46 (2)° at 295 K; a = 9.330 (3), b = 12.868 (5), c = 9.242 (3) Å at 818.6 K. Linear equations describing the thermal expansion of the two phases of ferric molybdate are reported. To verify if ferric molybdate can incorporate excess MoO3, measurements on non-stoichiometric samples were also made: no evidence of the presence of excess MoO3 was found.
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  • 25
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 68-68 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: High-temperature As2O5 at 768 ± 5 K is tetragonal with a = 8.577 (1), c = 4.637 (1) Å, V = 341.2 Å3, Z = 4, Dc = 4.475 Mg m−3. Indexed powder data are given.
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  • 26
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    Applied crystallography online 14 (1981), S. 85-93 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A flat, relatively thin (9 mm) xenon-filled multiwire proportional counter with two-dimensional, 2 μs delay line readout of a 270 × 300 mm active area has been developed for use as a position-sensitive area X-ray detector in the 8 keV energy region (Cu Kα) used in crystallographic structure work with large biological molecules. Its quantum detection efficiency for 8 keV X-ray photons is about 0.5, a value which is spatially uniform to within ± 2%. Its dead-time loss fraction at a typical data collection rate of 30000 photons s−1 is 12%. The detector has spatial resolution for X-rays of 0.6 mm FWHM in the horizontal direction and 2 mm, the anode wire spacing, in the vertical direction. The effects of parallax are found to be limited and do not seriously increase the apparent size of the diffracted beams. The position sensitivity of this detector is geometrically linear to within 0.5 mm across its active surface. Routine maintenance of the detector requires the attention of a skilled technician but is not time consuming. For four years, this detector has been used to measure millions of reflection intensities from crystals of many different proteins. The down time due to the detector has averaged less than four days per year, considerably less than the down time of other components of the data collection system. Four new protein structures have now been solved using data from this detector. Also, a considerable amount of data have been collected at higher resolution or at different temperatures with crystals of other proteins.
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  • 27
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    Applied crystallography online 14 (1981), S. 124-130 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The sources of systematic error in the X-ray diffractometer method of stress measurement are discussed. The errors in stress measurement and correction procedures for their elimination are described and quantitatively assessed.
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  • 28
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    Applied crystallography online 14 (1981), S. 117-123 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The diffraction aspect and rough cell parameters of a crystal to be studied are usually known before mounting the crystal on a diffractometer. Such data are used for orientation purposes in the method described. An ordered list of indexed 2θ values is calculated from which an optimum 2θ for a peak search is derived. The peaks found are centered, their possible unique indices are derived by comparison of the observed 2θ values with the calculated values. Two intense reflections with few indexing ambiguities are selected to define the crystal orientation. Their possible pairs of indices are found by considering combinations of indices related to the unique indices by the Laue-group symmetry and for which the calculated angle between the reciprocal vectors is comparable with the observed angle. Only the non-equivalent orientations defined by these initial pairs will be accepted. An initial pair will be rejected if the indices of both reflections can be transformed into those of a previously accepted pair by a single Laue-group symmetry operator of the first kind. The correct setting is usually obvious from a very short list of possible orientations and is retained. This simple approach has been programmed and treats all symmetries without branching of the logic. Rhombohedral crystals can be referred to hR or rP cells. The possible non-equivalent settings due to metric ambiguities, to pseudo-symmetry or to symmetry are exhaustively listed, but no symmetry-related setting is indicated. This scheme has automatically oriented more than 40 crystals from the seven crystal systems in 20–50 min each. The wavelength, the cell parameters and the short symbol of a valid space group in the correct diffraction aspect are the only input.
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  • 29
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    Applied crystallography online 14 (1981), S. 137-139 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Neutron time-of-flight powder data have been collected for forsterite [Mg2SiO4; Pbnm (D162h, No. 62); Z = 4, a = 4.7534 (1), b = 10.1989 (2), c = 5.9813 (1) Å] with the ZING-P′ high-resolution diffractometer at Argonne National Laboratory. Forty-seven variables, including anisotropic temperature-factor coefficients, were refined with a profile-fitting procedure to R(profile) = 2.10% and R(Rietveld) = 3.53%. Positional and thermal parameters are in good agreement with those determined from recent X-ray and neutron single-crystal diffraction experiments. Results suggest that powder data can be used to obtain accurate positional parameters and reasonable temperature factors for moderately complex structures.
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  • 30
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    Applied crystallography online 14 (1981), S. 139-141 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A Kratky small-angle X-ray camera was modified so as to allow the use of a one-dimensional (one-dimensional) position-sensitive detector (PSD) with it. The modification was designed in such a way that most of the calibrations, necessary for subsequent correction of the collected intensity data, can be performed with little alteration in the collimation geometry or the electronics settings. In particular, the calibration of the uniformity of detector efficiency can be performed by repeated vertical travel of the detector at a constant speed across a beam scattered from a sample.
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  • 31
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    Applied crystallography online 14 (1981), S. 145-148 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A computer program for the separation of a composite peak into the components and the background has been written in Fortran. Each component is approximated by a function of the form y(x) = c [1 + ({{x - d}\over{e}})^{2}]^{-f}, where c, d, e and f are the parameters to be determined by a least-squares method. Arbitrary, known or assumed relations among the parameters of different components may be read in to reduce the number of independent parameters and save computation time or, in other cases, to offer a better chance of separating a complex composite peak by varying a subset of the parameters.
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  • 32
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    Applied crystallography online 14 (1981), S. 151-153 
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    Notes: A computer program has been written with the aim of calculating the domain of an atom in a structure. The domain may be limited by planes situated half-way between the atoms, or at a distance that takes into account the relative radii of the atoms. Data concerning this domain and the corresponding coordination polyhedron are computed and printed. Punched cards, to be used in a special plotting program, can also be produced. Three types of weighted coordination number are calculated.
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  • 33
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    Applied crystallography online 14 (1981), S. 160-168 
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    Notes: Intensity can often be measured as a continuous function of scattering angle in diffraction from non-crystalline specimens. An analysis of the amount of information contained in one-dimensional continuous diffraction data is presented here. This analysis, based on the sampling theorem and the theory of entire functions, indicates that there is a limited but often rather large number of possible phase solutions to any given continuous intensity distribution. A refinement technique has been developed which allows phase solutions to be found that are consistent with the diffraction data and with other physical and chemical data. In favourable cases, when diffraction data is used in coordination with other kinds of data, there can be enough information in a diffraction pattern to identify a unique structural solution.
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  • 34
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    Applied crystallography online 13 (1980), S. 401-402 
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  • 35
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    Applied crystallography online 14 (1981), S. 370-382 
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    Notes: A small-angle neutron scattering (SANS) spectrometer has been constructed at the University of Missouri Research Reactor Facility (MURR). The design of the MURR–SANS is unusual in that the size of the reactor containment building constrains the flight path to be vertical. This is achieved by Bragg scattering upward through 90° from a set of slightly misaligned pyrolytic graphite crystals to provide a neutron beam at 4.75 Å with a wavelength spread of approximately 4.1%. The beam incident on the sample is defined by two matched variable apertures located either 3.0 or 4.5 m apart. The evacuated scattered flight path is designed with removable extensions to match the primary flight path in length. The instrument has an automatic sample handling capability provided by its own dedicated PDP 11/03 computer. The detector is a large assembly of commercially available linear 3He detectors as an economic alternative to a crossed-wire two-dimensional multi-detector. An array of 43 position-sensitive proportional counters, 24 in (609.6 mm) long and 0.5 in (12.7 mm) in diameter, using charge division gives a spatial resolution of 5 x 12.7 mm. The area-averaged detector efficiency is about 84% at a wavelength of 4.75 Å. The range of scattering vectors that can be measured is 0.005 〈 Q〈 0.15 Å−1. The instrument is well suited to a wide variety of experiments on specimens having characteristic dimensions between 20 and 500 Å. MURR–SANS is designed as a user-oriented facility which provides both reasonable resolution and intensity on sample at a modest cost, and forms part of a neutron scattering center.
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  • 36
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    Notes: Two-dimensional antiphase domain structures existing in the composition range 20–23 at.% Mn were investigated by a high-resolution structure-imaging technique with a 1 MV electron microscope. The structures are based on the DO22 structure and consist of parallelogram-shaped domains containing 4 × 3 columns of Mn atoms and lozenge-shaped domains with 4 × 4 and 3 × 3 columns, and the domains are separated by two-dimensional antiphase boundaries parallel to the ({\bar 2}40) and (240) planes of the fundamental face-centred structure. The configuration of the domains changes delicately with a slight change of composition or annealing temperature, and the symmetry of the structure is lowered below about 670 K. The ideal structure models have compositions of about 22.7 at.% Mn. The images of about half of the specimen area of the 22.6 at.% Mn alloy annealed at 570 K do not correspond to these new structures, but bear a resemblance to the image expected from the two-dimensional antiphase structure proposed by Watanabe [J. Phys. Soc. Jpn (1960), 15, 1030–1040] for Au3Mn, which is based on the L12 structure and has boundaries parallel to the (100) and (010) planes.
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  • 37
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    Applied crystallography online 14 (1981), S. 432-436 
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    Notes: Two methods for the numerical resolution of the Takagi-Taupin equations are compared. It is shown that for a small integration step Taupin's [Acta Cryst. (1967), 23, 25–35] extension to two dimensions of the one-dimensional Runge–Kutta third-order method is more accurate than the algorithm of Authier, Malgrange & Tournarie [Acta Cryst. (1968), A24, 126–136] but, for a given precision, Authier, Malgrange & Tournarie's method is faster than Taupin's so the former will usually be preferred for numerical calculation.
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  • 38
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    Applied crystallography online 14 (1981), S. 444-446 
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    Notes: The phase separation of an 80% B2O3–15% PbO–5% Al2O3 (weight %) glass after splat-cooling was studied by small-angle X-ray scattering. The wavenumber which receives maximal amplification and the scattering intensity corresponding to this wavenumber were determined as a function of the cooling rate of the glass. The experimental results qualitatively agree with the main features of previous calculations based on the linear theory of spinodal decomposition, but no quantitative agreement is obtained.
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  • 39
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    Applied crystallography online 14 (1981), S. 455-461 
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    Notes: An analysis of published X-ray diffraction data from nerve myelin is given based on the properties of analytic functions. Functions defined by a finite Fourier transform may be described by their distribution of zeros. This description allows a phase function to be determined from real data, which is unique in principle. A solution to the phase assignment is given and compared with corresponding published solutions derived by other methods. The strong measure of agreement for the phases of the first nine diffraction orders, and the stability of this agreement against the efforts of experimental error, leads to the conclusion that these phases are probably correct.
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  • 40
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    Applied crystallography online 14 (1981), S. 465-465 
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    Notes: The powder data for [2.1.2.1]paracyclophan is reported. This compound is monoclinic with a = 21.44 (4), b = 17.22 (6), c = 9.70 (4) Å, γ = 141.30 (3)°, Z = 4.
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  • 41
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    Applied crystallography online 14 (1981), S. 491-491 
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  • 42
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    Applied crystallography online 13 (1980), S. 605-607 
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    Notes: The crystal structure of Ta5P3 has been refined from Guinier–Hägg X-ray powder film data [Malmros & Thomas (1977). J. Appl. Cryst. 10, 7–11] using positional parameters from its structural isomorph Nb5P3 as starting values. The space group is orthorhombic Pnma (No. 62), with refined cell parameters a = 25.3210 (4), b = 3.4013 (1), c = 11.4614 (2) Å, V = 987.12 (5) Å3 and Z = 4. Final R = 4.9% [comparable with the R(F) of single-crystal work]. The structure exhibits the triangular prismatic Ta coordination about the P atoms and the dense packing of the Ta atoms, both familiar in many metal-rich phases formed between transition metals and non-metals of type P, As, S and Se.
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  • 43
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    Applied crystallography online 13 (1980), S. 611-611 
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    Notes: In the paper Revised and new crystal data for indium selenides by Popovic, Tonejc, Grzeta-Plenkovic, Celustka & Trojko [J. Appl. Cryst. (1979), 12, 416–420] it was concluded that P6122 or P6522 was the probable space group of the second high-temperature, γ, phase of In2Se3. Also, in the paper Phases, lattice parameters and thermal expansion of (GaxIn1−x)2Se3, 1 ≥ x ≥ 0, between room temperature and melting point by Tonejc, Popovic & Grzeta-Plenkovic [J. Appl. Cryst. (1980), 13, 24– 30] the same space groups were suggested for the phase γ1, existing in the In-rich region. However, the space group in both cases should be P61 or P65. This is in agreement with the work of Likforman, Carré & Hillel [Acta Cryst. (1978), B34, 1 5] who solved the crystal structure of one of the forms of In2Se3, and with the work of Schulte-Kellinghaus & Krämer [Acta Cryst. (1979), B35, 3016 3017] who solved the crystal structure of AlInS3. Likforman, Carré & Hillel [Acta Cryst. (1978), B34, 1 5] call their phase the low-temperature form of In2Se3.
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    Applied crystallography online 14 (1981), S. 226-229 
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    Notes: A numerical procedure using orthogonal polynomials is used for extracting the background in measured spectra. An X-ray spectrum obtained with the energy-dispersive method is considered as an example.
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    Applied crystallography online 13 (1980), S. 340-341 
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    Applied crystallography online 13 (1980), S. 342-342 
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    Applied crystallography online 13 (1980), S. 354-358 
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    Notes: Image formation in a dispersive system, consisting essentially of a perfect cylindrically bent crystal in association with a point source, has been studied both for transmission and reflection. The Laue and Bragg conditions have been calculated together with the dispersive power. The treatment has been extended to include two crystals. In the single-crystal case and also for most versions of two-crystal combinations a point or line focus is required to obtain highly resolved spectra. A few versions of the two-crystal arrangement can be made to be focusing, thereby enabling the use of an extended radiation source.
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  • 48
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    Applied crystallography online 13 (1980), S. 364-367 
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    Notes: Zone-axis pattern maps for graphite have been obtained using multiple-micrograph montages. Maps have been constructed with bend-contour micrographs and with Kossel–Möllenstedt patterns, both obtained at 100 kV. The two kinds of map are compared.
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    Applied crystallography online 13 (1980), S. 385-390 
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    Notes: Analytical explicit expressions have been derived for multiple-scattering effects under assumptions which are usually fulfilled in small-angle scattering. The expressions are used to evaluate quantitatively distortions of scattering patterns caused by multiple scattering. The distortions are discussed in terms of changes of the forward-scattering cross section, the radius of the gyration, the integrated intensity, the Porod region and Porod constant. In addition, the analytical expressions have been used to calculate the scattering cross section of the sample from scattering patterns which are strongly affected by multiple scattering.
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    Applied crystallography online 13 (1980), S. 401-401 
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    Applied crystallography online 13 (1980), S. 403-409 
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    Notes: The phases of ammonium nitrate, NH4NO3, doped with small amounts of NiO or CuO have been studied by X-ray and neutron diffraction at various temperatures from 80 to 423 K. NH4NO3 with metal-oxide additives, which are believed to form complexes, exists as a solid solution. Phase IV is stable down to 140 K in the NiO-doped samples and 210 K in the CuO-doped sample. The thermal expansion of this phase is extremely anisotropic, with the b axis expanding rapidly with increasing temperature while the a axis contracts slightly. At higher temperatures the doped samples transform directly from phase IV to phase II, bypassing phase III, starting at about 328 K. The structure of phase II, which is disordered, was refined in the space group P4/mbm. The structure of phase III contains hydrogen-bonded chains parallel to the b axis.
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    Applied crystallography online 13 (1980), S. 433-437 
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    Notes: A white-X-ray (Bremsstrahlung) four-circle diffractometer with a solid-state detector [Si(Li)] has been constructed. The system is operated by a small computer with magnetic disk memories, and enables energy-dispersive intensity measurements to be carried out with the X-rays selected from white X-rays. The present paper describes (1) how the present system can be used for energy-dispersive diffractometry even with the white radiation from a standard X-ray tube, and (2) how this system allows the measurement of the integrated intensities with almost the same accuracy as in angle-dispersive diffractometry with characteristic X-rays.
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    Applied crystallography online 13 (1980), S. 425-432 
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    Notes: A unique low-temperature, full-circle goniometer for single-crystal X-ray diffraction has been constructed with the novel adaptation of a closed-cycle refrigerator in such a manner that the cold finger remains stationary during the φ and χ rotations. This has been made possible through the development of a flexible heat-transfer link between the top of the φ shaft and the cold station. The new design concept incorporates several important features: (1) the vacuum shroud and radiation shields also remain stationary so as to reduce the X-ray windows to narrow slots; (2) the sample crystal is enclosed in a black, nearly isothermal cavity (Hohlraum); and (3) the φ shaft is mechanically decoupled from the thermal contraction of the cold finger and other parts. The new system has considerable advantages over presently existing low-temperature adaptations for X-ray diffraction: (1) the goniometer operates between 300 and 18 K without expenditure of liquid cryogen and with minimal attendance; (2) the system is capable of operating for long periods of time with minimal risk of interruption of the cooling cycle; (3) absorption of X-rays by the windows is minimal and independent of the Bragg angle; and (4) data collection at any temperature down to its present lowest limit of 18 K is virtually as easy as with any conventional room-temperature diffractometer. At the time of writing the instrument has been in use for over 10000 h and has measured over 100000 X-ray reflections from single crystals.
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    Applied crystallography online 13 (1980), S. 459-461 
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    Notes: A RAdial Distribution MOdeling Routine (RADMOR) is available which calculates directly the radial distribution function that would be obtained from electron, X-ray and neutron diffraction for spherical regions of known bonding topology. Crystalline as well as model fragment topologies can be evaluated in modeling the atomic arrangement in amorphous materials.
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    Applied crystallography online 13 (1980), S. 462-462 
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    Applied crystallography online 13 (1980), S. 465-471 
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    Notes: The performances of various optical elements are presented for ideally monochromatic X-rays in terms of position–angle space, which is used in the phase-space method. The optical elements discussed are a synchrotron radiation source, flat perfect crystals (reflection and transmission geometries), mosaic crystals, curved crystals of reflection (Johansson, Johann and logarithmic spiral types) and transmission geometries, and an elliptic total reflection mirror. The angular widths of acceptance and emergence for diffraction are properly taken into account in both the flat and curved crystals. It is shown that focusing optical elements such as a curved crystal and an elliptical mirror should not be treated simply as lenses.
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    Applied crystallography online 13 (1980), S. 486-493 
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    Notes: Both superlattice and fundamental reflections have been used in an X-ray determination of the vanadium-atom displacements induced by selected ordering of interstitial deuterium in a multi-domain crystal of V2D. The magnitudes of these displacements along X and Z directions of the pseudo-tetragonal (b.c.t.) unit cell are designated DAX and DAZ respectively, where Z is along the tetragonal c axis. Measurements of the lattice parameters yield DAX ∼0.03 and DAZ ∼0.17 Å. From intensity measurements, the best values for the displacements are DAX = 0.03±0.01 and DAZ = 0.15±0.02 Å, and the purely thermal Debye–Waller factor was found to be 2B = 0.025 Å2. The temperature dependences of both the long-range-order parameter, S, and the lattice parameters of the b.c.t. unit cell were also investigated. Both verify that the phase transition from β (monoclinic) to α (b.c.c.) is first order in character with no intervening ε (tetragonal) phase as in V2H. There is additional evidence that the disordering process includes random occupancy of both Z octahedral and random tetrahedral sites.
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    Applied crystallography online 13 (1980), S. 505-512 
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    Notes: One lamellar phase, observed in the mitochondrial lipids–water system at low temperature (ca 253 K) and at low water content (ca 15%), contains four lipid monolayers in its unit cell, two of type α and two of type β. Previous X-ray scattering studies of this phase led to an ambiguity: the phase could contain either two homogeneous bilayers, one α and one β, or two mixed bilayers, each formed by an α and a β monolayer. A solution to this problem was sought in a neutron scattering study as a function of the D2O/H2O ratio. Because of limited resolution, straightforward analysis of the neutron scattering data leads also to ambiguous results. Using a more sophisticated analysis based upon the zeroth- and second-order moments of the Patterson peaks relevant to the exchangeable components, it is shown that the weight of the evidence is in favour of a structure containing mixed bilayers.
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    Applied crystallography online 13 (1980), S. 529-532 
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    Notes: At the IA magnetic transition (12.5 K) in CeBi a theoretical study has suggested that either the Ce or Bi sublattices should move with respect to the other. Such a distortion would give rise to extra reflections of the form 0′0′l+½. A search for such a reflection using a Bond X-ray diffraction technique was conducted. The 007½ line was not found and an upper limit of 2̃ × 10−4 was set for the magnitude of the expected internal distortion. This limit is valid for a surface layer whose thickness equals the penetration depth of the X-radiation which is about 0.4 × 10−2 mm.
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    Applied crystallography online 14 (1981), S. 247-252 
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    Notes: The effect of refraction on the observed diffractometer angles θr, ωr and χr of a centered reflection is discussed for general asymmetric reflection from a finitely absorbing extended-face crystal. Formulae are presented for θr, ωr and χr for symmetric reflection and for θr and ωr for the two extreme positions of asymmetric reflection in terms of the angles calculated assuming that refraction can be neglected.
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    Applied crystallography online 14 (1981), S. 265-269 
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    Notes: A modification of the Berg-Barrett X-ray topographic method was developed which enables measurement of all three misorientation parameters of a general subgrain boundary. The described method is based on the evaluation of three topographs of a single, arbitrarily oriented crystal surface taken by symmetric zero-layer reflections. In practical tests performed on an as-grown Fe–3 Wt% Si single crystal, relative accuracy of 10% and angular sensitivity better than 1′ were achieved.
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    Applied crystallography online 14 (1981), S. 274-279 
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    Notes: An interactive graphics program is described for use with the Evans & Sutherland Picture System 2 which is suitable for the comparison and refinement of protein structures. Several protein molecules and electron density maps can be viewed simultaneously, while great flexibility exists in creating, modifying and manipulating the picture on the screen. As the program is file oriented, it can be run on a small computer system with only 32 K memory.
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    Applied crystallography online 14 (1981), S. 281-284 
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    Notes: A precise X-ray determination of the lattice parameters of silver gallium telluride, AgGaTe2, has been made in the temperature range 301 to 667 K with a Unicam 190 mm high-temperature powder camera. The data have been used to evaluate the coefficients of thermal expansion, α⊥ and α\parallel, at various temperatures. It has been observed that the `c' parameter decreases while the `a' parameter increases with increasing temperature as in the case of AgGaSe2 and AgGaS2, which also have a chalcopyrite-type structure. The magnitudes of both α⊥ and α\parallel increase non-linearly with increasing temperature.
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    Applied crystallography online 14 (1981), S. 285-290 
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    Notes: Berg–Barrett topography gives information on large-scale dislocation distribution in deformed single crystals. The Burgers vectors are determined by disappearance of the dark `extinction contrast'. This contrast cannot be extinguished by any single diffracting condition when different types of non-coplanar Burgers vectors are present simultaneously; complementary information by electron transmission microscopy agrees well with this inference. These general remarks are illustrated by some examples on deformed single crystals of α-Al2O3, (Al2O3)1.8MgO, NaCl and Cu2O.
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    Applied crystallography online 14 (1981), S. 300-304 
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    Notes: A description is given of a mathematical formalism which allows the study of diffraction by stacks which contain, simultaneously or not, (i) layers of different kinds, (ii) different translations or rotations between layers and (iii) different thicknesses. The formalism allows the calculation of intensities for all the hkl reflections or (h,k) reciprocal rods, and not just the 00l reflections. It accounts for an Sth-neighbour interaction (S≥1).
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    Applied crystallography online 14 (1981), S. 315-320 
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    Notes: The results of a trial powder diffraction experiment on the ADONE storage ring at the Frascati National Laboratories (Italy) are described. A (220) channel-cut Si crystal was used to provide a monochromatic beam and it was demonstrated that Debye–Scherrer photographs could be obtained in several hours. It was also shown that very high resolution can be obtained simply by increasing the camera dimensions. Finally, it is shown that with the higher fluxes of the SRS at the Daresbury Laboratory (England) very fast exposures will be possible without the need for focusing.
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    Applied crystallography online 14 (1981), S. 329-336 
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    Notes: Satellite spots appear around every fundamental spot in electron diffraction patterns of iron-carbon martensite (α′) tempered in a temperature range from 273 to 363 K. High-resolution electron microscopic observations show that they are due to the formation of a modulated structure, in which interstitial carbon atom clusters smaller than 10 Å are distributed randomly in a plane nearly parallel to (102)α′, with inter-cluster distance of 10–20 Å and such carbon-rich planar regions are spaced periodically with intervals of 10–20 Å, depending on the carbon content of the martensite. A structure analysis was made by measuring the satellite spot intensity of the electron diffraction patterns, and the displacements of atoms from their average positions in martensite were determined. The result supports the above cluster model for the modulated structure.
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    Applied crystallography online 14 (1981), S. 348-349 
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    Notes: MSbO4, (M = Cr, Fe) are tetragonal, rutile-type compounds, P42/mnm (No. 136); Z = 1. M and Sb are randomly distributed in 2(a) positions and O in 4(f). For CrSbO4, Dm = 5.31, Dx = 5.35 Mg m−1, a = 4.5899 (2), c = 3.0525 (2) Å, U = 64.307 (8) Å3, x = 0.318, R = 4.6; Cr and Sb are coordinated with two O atoms at 2.064 and four O atoms at 1.930 Å.
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    Applied crystallography online 14 (1981), S. 352-353 
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    Applied crystallography online 14 (1981), S. 354-354 
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    Applied crystallography online 14 (1981), S. 355-356 
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    Applied crystallography online 14 (1981), S. 475-477 
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    Notes: Single crystals of [Cu(bpy)2NO2]ClO4, [Cu(C10H8N2)2NO2]ClO4, C20H16CuN5O2.ClO4, with space group P21/c, were grown from the reacting mixture of bis(2,2′-bipyridyl)copper(I) perchlorate with molecular oxygen in nitroalkanes. The unit-cell parameters are a = 10.83 (2), b = 12.51 (1), c = 17.04 (1) Å, β = 112.0 (2)°, Z = 4, Dm = 1.62 (1) Mg m−3.
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    Applied crystallography online 14 (1981), S. 472-473 
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    Notes: Indexed powder patterns of four monoclinic compounds of general formula (BH)3H3V10O28 .xH2O, where x = 1-2.5 and B = 2,4-dimethylpyridine (J8), (C7H10N)3H3V10O28.1.0H2O, 3,4-dimethylpyridine (J10), (C7H10N)3H3V10O28.1.0H2O, 3,5-dimethylpyridine (J11), (C7H10N)3H3V10O28.2.5H2O, and 2,4,6-trimethylpyridine (J12), (C8H12N)3H3V10O28.1.0H2O are given. The cell dimensions of the unit cells with two molecules are: J8 a = 18.360 (2), b = 10.438 (2), c = 13.503 (2) Å, β = 95.99 (1)°; J10 a = 12.538 (3), b = 13.634 (5), c = 16.662 (5) Å, β = 111.82 (2)°; J11 a = 19.483 (5), b = 10.711 (2), c = 13.020 (4) Å, β = 101.52 (2)°; J12 a = 12.776 (3), b = 22.470 (4), c = 11.790 (3) Å, β = 91.54 (1)°.
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    Applied crystallography online 14 (1981), S. 487-489 
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    Applied crystallography online 14 (1981), S. 490-490 
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    Applied crystallography online 14 (1981), S. 491-492 
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    Applied crystallography online 28 (1995), S. 20-25 
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    Notes: This work is devoted to a new generation of cold-neutron interferometers based on bidimensional diffraction. The use of multilayer coatings in the classical Ioffe difffraction-grating neutron interferometer is proposed. This interferometer combines the properties of two periodic structures, namely the dispersion by a diffraction grating and the high reflectivity ensured by the multilayer coating. All the cold-neutron interferometer devices (two diffraction gratings and two mirrors) must be multilayered with Ni–Ti or Fe–Ge for unpolarized or polarized neutron interferometry experiments, respectively. The computed results, giving the characteristics of the multilayer-coated amplitude diffraction grating are discussed within a kinematic model. An Ni–Ti multilayered amplitude diffraction grating for use at λ = 5 Å is presented as an example.
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    Applied crystallography online 28 (1995), S. 49-52 
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    Notes: The form of the transmission factor for sample geometries encountered in X-ray and neutron fibre diffraction studies is considered. Transmission factors obtained by Monte Carlo experiments and a simple first-order approximation are compared and agree to within 1% for studies of the distribution of water and cations around DNA. The first-order approximation has the advantage of being simple and less computationally expensive.
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    Notes: The synchrotron X-ray results reported here are from the first high-resolution triple-crystal diffraction experiments performed at the Australian National Beamline Facility (ANBF). At the centre of the ANBF is a multipurpose high-resolution two-axis vacuum X-ray diffractometer. The Si(111) sample studied has been implanted with B+ ions through a one-dimensional SiO2 strip pattern with a 5.83 μm period and 4 μm open region, to produce a sample with a periodic superstructure in the lateral direction. The triple-crystal data were collected in the form of two-dimensional intensity maps in the vicinity of the 111 Bragg peak. Results collected in both air and vacuum are compared, as are results with and without the oxide layer. The data collected in vacuum indicate that it is possible at the ANBF to measure lattice distortions perpendicular to the sample surface with a 50 Å depth resolution.
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    Applied crystallography online 28 (1995), S. 66-67 
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    Applied crystallography online 28 (1995), S. 68-68 
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    Applied crystallography online 28 (1995), S. 96-104 
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    Notes: Orthorhombic (O1, O2 and O3) and monoclinic (M1 and M2) phases are the crystalline approximants of the Al–Cu–Fe–Cr decagonal quasicrystal. The structures of these crystalline phases can be described using three subunits, which are derived from the O3 structure. As an example, the structural model of the O1 phase is presented in detail. This model agrees with the X-ray powder diffraction pattern and the high-resolution electron image of the O1 phase.
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    Applied crystallography online 28 (1995), S. 115-120 
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    Notes: On the basis of known equations for calculating X-ray diffraction intensities from a given number of unit cells of a crystal phase in polycrystalline material, as due to: (i) Bragg reflections; (ii) average diffuse scattering caused by thermal plus first-kind disorder; and (iii) incoherent scattering, a relationship has been found that ties, in the Rietveld analysis, the Bragg scale factor to a scale factor for `disorder' as well as incoherent scattering. Instead of fitting the background with a polynomial function, it becomes possible to describe the background by physically based equations. Air scattering is included in the background simulation. By this means, the refinement can be carried out with fewer parameters (six fewer than when a fifth-order polynomial is used). The DBWS-9006PC computer program written by Sakthivel & Young [(1990), Georgia Institute of Technology, Atlanta, GA, USA] has been modified to follow this approach and it has been used to refine the crystal structures of the cubic form of Y2O3 and of α-Al2O3. Peak asymmetry has been described by a function based on an exponential approximation. The results from refinements using polynomial physically based background function are, in terms of final structural parameters and reliability indices, very close to each other and in agreement with results reported in the literature. The reconstruction and optimization of the background scattering by means of physically based equations helps the implementation in the Rietveld code of other possible specific diffuse scattering contributions, such as that due to an amorphous phase.
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    Applied crystallography online 28 (1995), S. 146-159 
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    Notes: A method of X-ray line-broadening analysis is presented whereby the coherence length and microstrain contributions can be calculated using a Monte Carlo interference-function-fitting algorithm. The method is based on the `column-like' crystal model and can be applied to both single and multiple-order reflections. Examples on simulated diffraction peaks, deformed face-centred-cubic palladium powder and heavily textured deformed body-centred-cubic low-carbon-steel sheets are presented and comparisons are made with currently applied methods.
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    Applied crystallography online 28 (1995), S. 279-288 
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    Notes: Numerical image treatment has been used for the enhancement and the analysis of synchrotron white-beam topographs. Images are recorded either during the experiment by means of an X-ray-sensitive camera or after the experiment from photographic films. Filters are designed to avoid artefacts such as the Gibbs effect. Filtering has been applied to the study of the propagation of surface acoustic waves in piezoelectric materials and ferromagnetic domains in Fe–Si crystals, illustrating the interest of Fourier filtering for a deep analysis of X-ray topographs.
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    Applied crystallography online 28 (1995), S. 69-77 
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    Notes: The average number of reflections for radiation transmitted by a straight cylindrical channel can be determined analytically for an input beam for which the divergence has polar symmetry. For the case of an incident beam with a divergence of Cartesian symmetry (for example, the output from a rectangular neutron guide), the number of reflections can be calculated only if the maximum divergence is less than the critical angle of the cylindrical channel. For larger divergences, the requirement that the glacing angle is less than the critical angle does not allow a simple analytic solution. This paper reports the calculation of the number of reflections using an approximation and makes comparisons with a numerical simulation that gives an estimate of the exact result.
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    Applied crystallography online 28 (1995), S. 105-114 
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    Notes: A numerical calculation method for determining the resolution functions for radially symmetric collimation and scattering is described. In the present approach, the total number of integrations is reduced to four by use of the radial symmetry of the geometry. Furthermore, the beam-stop shadowing effect is included exactly. A typical calculation can be completed in minutes on current personal computers. An interactive computer program allows the user to enter the experimental parameters such as aperture size and wavelength spread, allowing smearing calculations to be handled routinely as a `black box' operation. The exact smearing treatment is compared both to an improved technique involving Gaussian resolution functions where corrections for the beam stop are included and to results from Monte Carlo simulations. In most experiments, the use of a Gaussian distribution to approximate the resolution is preferred on account of its ease of calculation. But in a few cases, such as Porod scattering, the present more extensive numerical calculation or inclusion of the developed beam-stop-shadowing correction factors into a Gaussian scheme are needed for an adequate prediction of the smearing effects.
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    Applied crystallography online 28 (1995), S. 141-145 
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    Notes: This paper reports synchrotron X-ray powder diffraction and high-resolution electron microscopy studies of the structural arrangement in γ-Fe2O3. Powder diffraction data as well as high-resolution electron microscopy show that the basic structure of γ-ferric oxide possesses cubic symmetry (space group P4332), whereas the ordered distribution of the cation vacancies on the octahedral positions results in the formation of the tetragonal superlattice (space group P41212). The character of the superstructure orientation with respect to the developed planes of the γ-Fe2O3 microcrystals obtained by different preparative techniques is also discussed.
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    Applied crystallography online 28 (1995), S. 168-188 
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    Notes: The basic defect structure of solution-grown single crystals of ammonium sulfate and changes to it as it undergoes a paraelectric to ferroelectric phase transition at 223 K are investigated using conventional Lang and white-synchrotron-radiation X-ray topography. Topographs of thick (ca 1 mm) plates reveal the existence of lattice strain prior to transformation. The shape of the phase boundary is revealed from studies of thinner plates (ca 0.3 mm). These show sharply defined zigzag-shaped boundaries between the paraelectric and the ferroelectric phases in plates cut parallel to (010) and (001). Cracks and dislocation loops (Burgers vector [001]) generated by plastic deformation are found to originate from the apices of the zigzag boundaries. No distinct phase boundaries were observed in (100) plates. The preferred (energetically favoured) orientations (i.e. the zigzag segments) of the phase boundaries in (010) and (001) as well as their blurred appearance in (100) plates are explained by the specific properties of the strain tensor associated with the transition. Ferroelectric domains have also been detected by the faint dynamical X-ray contrast of their boundaries (180° walls).
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    Applied crystallography online 28 (1995), S. 242-243 
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    Applied crystallography online 28 (1995), S. 244-244 
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    Applied crystallography online 28 (1995), S. 245-246 
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    Applied crystallography online 28 (1995), S. 246-246 
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    Applied crystallography online 28 (1995), S. 274-278 
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    Notes: Calculations of powder diffraction peaks using a model of tiny (diameter a few nm) spherical crystals log normally distributed in size with and without surface relaxation are presented. The calculated peak shapes are more nearly Gaussian than Cauchy (Lorentzian). Surface relaxation can produce small variations in peak positions, order-dependent peak widths and asymmetric tails. The latter may be quite pronounced in the smaller particles and are qualitatively similar to recent data taken on nanometre-sized crystals. This suggests that comparison of model calculations with X-ray powder data of single peaks or, preferably, entire diffraction patterns (perhaps as part of a Rietveld refinement) may allow probing of surface atom positions in nanometre-sized particles.
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    Applied crystallography online 28 (1995), S. 302-305 
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    Notes: The conditions for appearance of the isoscattering points of one- and two-dimensional systems have been theoretically derived using the ideal models of oriented membranes and fibers. The position s* of the isoscattering point of a one-dimensional system is given by s* = n/(2R0), where n is a positive integer and 2R0 is the thickness of the membrane. For a two-dimensional system, the position s* is given by J1(2πs*R0) = 0, where J1 is the first-order Bessel function and R0 is the radius of the fiber.
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    Applied crystallography online 28 (1995), S. 659-659 
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    Applied crystallography online 28 (1995), S. 655-658 
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    Notes: This communication gives the asymmetric factor b and deviation parameter η describing the diffraction geometry in a more general way including very asymmetric scattering arrangements. Darwin's parameter Y defined on the dispersion surface and the associated deviation parameter ηY given by the Takagi–Taupin equations are proposed to characterize the angular deviation from the exact resonance of Bragg diffraction. With respect to ηY of a high accuracy, the validity of conventional forms of the deviation parameter is further discussed.
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    Applied crystallography online 28 (1995), S. 666-672 
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    Notes: X-ray rocking-curve analysis of implanted silicon is commonly used to investigate damage accumulation with increasing ion dose. The damage build-up is observed by the trends of either the maximum of the lattice strain normal to the surface (ε.⊥) or the depth integral of the ε.⊥ profile. However, for doses high enough to produce a buried amorphous layer, the determination of the peak value of the ε.⊥ depth profile, and hence of its integral, is not possible. This is demonstrated by means of a simple diffraction model which describes the amorphous layer as a material for which the structure factor is reduced to zero by sufficiently high values of the static Debye-Waller factor and for which the expansion u normal to the surface is given by the product of the fractional change of the interplanar spacing of the perfect crystal (ε.⊥α) and the thickness of the amorphous layer (tα). Since this expansion can be written as u = ε.⊥αtα = (n + x)d, where n is an integer (n = 0, 1, 2, ...), 0 ≤ x 〈 1 and d is the spacing of the diffraction planes of the perfect crystal, the diffraction model shows that, for given thickness tα and fraction x of d, there exists a discrete, in principle infinite, set of u values able to give identical rocking curves. This prevents the rigid outward displacement of the damaged surface crystalline region with respect to the substrate from being determined.
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    Applied crystallography online 28 (1995), S. 707-716 
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    Notes: Neutron diffraction data collected from ferrosilicon alloy powders have been analysed using the Rietveld profile-refinement method in order to perform a quantitative determination of the phase volume fraction. The results obtained have been compared with those determined from other methods such as imaging analysis, chemical analysis and phase-diagram calculation by a thermodynamic approach. For low phase volume fractions, the Rietveld profile refinement of the neutron-powder-diffractometer data gives results that are more accurate than those from imaging analysis and that are more representative at the ingot scale than those from chemical analysis, owing to the greater quantity of powder analysed. As concerns the thermodynamic calculations, two phase volume fraction determinations may be performed: quantitative, at equilibrium, and qualitative, out of equilibrium.
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    Applied crystallography online 28 (1995), S. 745-752 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A new imaging-plate diffractometer of the Weissenberg-camera type with an adjustable multilayer-line screen system (IPD-WAS) has been developed. Prior to data collection, the IPD-WAS automatically aligns the axis of a sample crystal and sets the multilayer-line (MLL) screens. The MLL-screen system is adaptable to a wide range of cell parameters of the sample crystals, and is advantageous for taking photographs in a wide rotation angle with a low background level. For Weissenberg photography, the IPD-WAS system uses two cylindrical imaging plates (IPs). The IPs are read two-dimensionally by rotary and transverse mechanisms. The rotary readout system has nonuniformity of response less than 1.4%, efficiency near 100% for Cu Kα radiation, a dynamic range of 1:106 and spatial resolutions of 220 and 200 μm in the two directions. Owing to the good performance of the adjustable MLL screen system and the rotary readout system, the IPD-WAS achieves a data acquisition time of about l h with reflection data of sufficient quality (Rmerge = 2.3% for a standard sample crystal), which is suitable for time-resolved X-ray crystallography. The IPD-WAS also enables faster crystal structure determinations of small molecules, including unstable crystals.
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