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  • Wiley-Blackwell  (62,553)
  • American Association for the Advancement of Science  (23,824)
  • International Union of Crystallography (IUCr)
  • 1985-1989  (74,973)
  • 1950-1954  (18,962)
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  • 101
    Electronic Resource
    Electronic Resource
    High-resolution X-ray diffraction studies of multilayers (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 252-257 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: High-resolution X-ray diffraction studies of the perfection of state-of-the-art multilayers are presented. Data were obtained using a triple-axis perfect-crystal X-ray diffractometer. Measurements reveal large-scale figure errors in the substrate. A high-resolution triple-axis set up is required, therefore, to obtain structural information about the layers. Measurements of reflectivity from parallel layers are presented as well as measurements of the angular distribution of the layer normal over the illuminated spot. These measurements are supplemented with measurements of scattering obtained in the total external reflection regime.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889888001177
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  • 102
    Electronic Resource
    Electronic Resource
    Characterization of alumina powder using multiple small-angle neutron scattering. II. Experiment (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 473-479 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010731
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  • 103
    Electronic Resource
    Electronic Resource
    Absorption corrections and digital filtering of X-ray diffraction profiles recorded with a position-sensitive detector (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 487-492 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010755
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  • 104
    Electronic Resource
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    Anomalous small-angle-X-ray scattering on Al–Zn and Al–Zn–Ag alloys (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 480-486 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010743
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  • 105
    Electronic Resource
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    Some basic concepts of texture analysis and comparison of three methods to calculate orientation distributions from pole figures (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 285-304 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Several methods have been developed which derive the orientation distribution (ODF) in a polycrystalline sample from pole figures measured by X-ray or neutron diffraction techniques. The theoretical backgrounds of the conventional harmonic method, of the vector method and of the method of Williams [J. Appl. Phys. (1968). 39, 4329–4335], Imhof [Textures Microstruct. (1982). 5, 73–86] and Matthies & Vinel [Phys. Status Solidi B. (1982). 112, K111–K120] (WIMV) are reviewed. A quantitative comparison is then made using the same input data and the same computer to evaluate resolution, errors and efficiency. The input data consist of standard functions, Taylor predictions and measured pole figures covering a realistic range of possibilities for both cubic and trigonal crystal symmetries. Comprehensive error criteria are introduced, and it is proposed to use both integral errors (RP) and difference pole figures to assess the quality of the pole-figure inversion. The harmonic method and WIMV are able to reproduce the original pole figures from the ODF within computer roundoff errors. Resolution of the vector method, particularly for low crystal symmetry, is considerably worse owing to the large-volume cells in orientation space. Computing time is optimal for the conventional harmonic method (for medium termination L), slightly worse for WIMV and about an order of magnitude higher for the vector method. Whereas the conventional harmonic method only reproduces the ghost-afflicted part \tilde{f}(g) of the ODF, the vector method satisfies automatically the non-negativity criterion; however, only WIMV provides a general (conditional) ghost correction. In the examples chosen the ghost-corrected ODF f(g) closely coincides with the starting model (model with standard functions or Taylor prediction) supporting its physical relevance. An attractive feature of WIMV is that it leads to results of satisfactory quality using fewer pole figures than the harmonic method. This is particularly important for low crystal symmetries. Furthermore, the treatment of incomplete pole figures is straightforward.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889888000275
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  • 106
    Electronic Resource
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    Use of kinematical diffraction in X-ray topography (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 509-512 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010792
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  • 107
    Electronic Resource
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    The relation of wavelength dispersion and scan mode in X-ray diffractometry with a monochromator (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 506-508 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010780
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  • 108
    Electronic Resource
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    Determination of single-crystal elastic constants from a cubic polycrystalline aggregate (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 513-518 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010809
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  • 109
    Electronic Resource
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    Observations of growth defects in berlinite by high-temperature X-ray topography (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 533-534 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010834
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  • 110
    Electronic Resource
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    Determination of beam polarization from integrated Borrmann intensities (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 519-527 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010810
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  • 111
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    Isomorphism of basic copper chromate, CuCrO42CuO.2H2O, and antlerite, Cu3(SO4)(OH)4 (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 535-536 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010846
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  • 112
    Electronic Resource
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    A texture correction for quantitative X-ray powder diffraction analysis of cellulose (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 393-397 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A practical method to correct X-ray powder diffraction patterns for the effects of preferred orientation in the case of monoclinic crystals is presented. The method is based on the use of symmetrized harmonics to describe the preferred orientation. To obtain a texture-free result the diffraction pattern must be measured both in symmetrical transmission and in symmetrical reflection modes using a spinning sample. The method is tested by measuring pole figures for a cellulose powder sample. The analysis of the results shows that by averaging the measured intensities properly the effect of texture can be diminished by one order of magnitude. This accuracy is sufficient for applying the method, for example, in quantitative determination of crystallinity of cellulose.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889888003371
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  • 113
    Electronic Resource
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    Bimodal distributions of profile-broadening effects in Rietveld refinement (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 416-425 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: It is demonstrated with computer simulations that a bimodal distribution (narrow and broad) of reflection profile broadening effects, such as crystallite size and microstrain, can lead to several spurious results when the profiles are modeled by single pseudo-Voigt functions in Rietveld refinement (RR), e.g. mixing parameter η 〉 1 (`super-Lorentzian'), a few observed data points lying consistently above the calculated peak maxima for some reflections, misrepresentation of the background level and shape, and in special cases well defined small observed peaks not seen in the calculated pattern as though they belonged to an additional minor phase. With a bimodal model (two pseudo-Voigt functions) the RR's accurately returned the profile, mixing, and background parameters used in the data synthesis both without and with counting statistical fluctuations simulated in the data. The RR method thus demonstrates remarkable ability to sort out complex specimen characteristics when accurate modeling functions are used.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889888004091
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  • 114
    Electronic Resource
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    Peak shape and resolution in conventional diffractometry with monochromatic X-rays (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 430-437 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Incident-beam monochromators have been available commercially for many years, but the significant advantages of their use in conventional divergent-beam diffractometry are not widely appreciated. The improvement in the quality of diffraction data which results from the removal of the Kα2 component of Kα radiation at source has important consequences in most applications of powder diffraction. In particular, there is a simple well characterized instrumental function with a predictable angular variation. The parameters which define this function are independent of any sample and provide a basis for comparing instrumental configurations and for assessing the quality of reference materials. At low angles the profiles are predominantly Gaussian and at high angles they tend to be Lorentzian, owing to the dominant effect of wavelength dispersion. The main features of using a strictly monochromatic radiation in conventional powder diffractometry, namely improved resolution, simple instrumental shape function and better evaluation of the background level at higher angles, are described. The benefits of these properties in current applications of powder diffractometry, e.g. indexing, line-profile analysis and structure analysis, are discussed briefly.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S002188988800411X
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  • 115
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    Information in powder pattern indexing (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 485-489 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A criterion to estimate the reliability of powder pattern indexings, based upon information theory principles, is proposed. It takes account of the individual discrepancies between computed and observed line positions, of the unit-cell volume and of the systematic extinction rules due to the lattice type. The resulting figure is in fact the information quantity conveyed by the set of indices assigned to the given experimental lines.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889888005618
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  • 116
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    Evaluation of the systematic errors of polarimetric measurements: application to measurements of the gyration tensors of α-quartz by the HAUP (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 479-484 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: It was shown in the course of developing the high-accuracy universal polarimeter (HAUP) that any polarimetric optical analyses cannot be free from a systematic error γ originating in the parasitic ellipticities of the constituent Nicol prisms. A method by which one can remove γ in the HAUP method is presented. This has been successfully applied to measurements of the gyration tensors and birefringence of two enantiomorphic crystals of α-quartz. It was found that the order of magnitude of this error for a polarizer is about 10−4 and consequently γ lies between 10−4 and 10−3 in typical optical systems. Our results, g11 = 5.7 ± 0.52 × 10−5 and g33 = −13.6 ± 0.52 × 10−5 with a wavelength of 6328 Å for laevorotatory quartz at 300 K are in good agreement with some of the previous reports.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889888005503
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  • 117
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    High-energy double-crystal X-ray diffraction (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 516-520 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: High-energy double-crystal X-ray diffraction has previously only been demonstrated with radioactive sources. The advantages of very low absorption, no extinction and high resolution have been clearly demonstrated in a wide variety of experiments. The experiments reported here are the first to be performed with a high-energy X-ray tube providing radiation up to 160 keV. Mosaic spread has been studied by double-crystal rocking curves in silicon, germanium and calcium flouride in very thick samples. Mosaic spreads from 1′′ arc to several minutes of arc have been measured in 10 mm thick fluorite, in 25 mm thick germanium and in silicon. Routine non-destructive characterization of bulk crystalline materials is possible and many new opportunities will become available when high-energy storage rings make bright synchrotron radiation available in this part of the electromagnetic spectrum.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889888006120
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  • 118
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    A modification of the de Wolff figure of merit for reliability of powder pattern indexing (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 530-535 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An accurate expression of the de Wolff figure of merit has been derived from statistical analysis as M′n = ΣNk = 1[(Q(k) − Q(k−1))2/4]/Q(N){\bar delta}n, where Q(k), is the Q value of the kth distinct calculated line and {\bar delta}n, is the average of the actual discrepancies expressed in Q values between the observed lines and the calculated lines up to the last Nth line which is nearest the last nth observed line. This expression more appropriately reflects the reliability of indexing a given powder pattern, and thus the correctness of the original expression of the figure is estimated by this expression. To simplify the calculation, an alternative approximate expression for the figure of merit, M*n = S/V2/3{\bar delta}n, is derived from a suggested relationship between the volume of the unit cell, V, and the d values, where S is a symmetry factor. This expression is recommended as an intermediate testing criterion to limit the size of the solution field in the semi-exhaustive trial-and-error computer indexing. A number of examples of indexing are discussed to support the above comments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889888006648
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  • 119
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    A profile-fitting procedure for analysis of broadened X-ray diffraction peaks. II. Application and discussion of the methodology (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 543-549 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The convolutive X-ray peak profile-fitting methodology described in the previous paper [Enzo, Fagherazzi, Benedetti & Polizzi (1988). J. Appl. Cryst. 21, 536–542] has been applied to a series of fluorite samples milled for different times and two zirconia ultra-fine powders, by using either pseudo-Voigt or Voigt (in the Kielkopf approximation) functions, in order to investigate the broadening due to microstructural factors (crystallite size and lattice distortions). In the fluorite milled powders Fourier analysis (Warren & Averbach and Vogel, Haase & Hosemann methods) has shown that lattice disorder is due to dislocations. Values for the crystallite size as well as for the lattice distortion parameters similar to those obtained with Fourier methods have been found using a suitable integral breadth plot based on an assumed Cauchyian shape for the broadened profiles. A very high computability limit was reached for the crystallite size (about 5000 Å). In the ultrafine powders of zirconia the cubic, tetragonal and monoclinic poly morphs were studied. The noticeable Gaussian content present in the 222 reflections for both cubic and tetragonal forms can be explained in terms of the presence of `intercrystalline'-like distortions. This kind of lattice distortion, detected by means of the Fourier analysis, has also been confirmed by `simplified' methods (two-line and single-line procedures). Examples of limitations of the present methodology are reported and discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889888006624
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  • 120
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    Irradiation-induced texture variations and atomic displacements in Au and NbN layers (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 562-568 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Irradiation of Au and NbN sputtered layers with 600 keV Ar2 + ions leads to a reduced orientation distribution of the [111] direction of the Au layers from a full width at half maximum (FWHM) of the orientation distribution of 12° to a FWHM of 6° and to only very small FWHM changes in the texture distributions of the NbN layers. However, the FWHM of the distribution of the reflections of the irradiated NbN layers is increased significantly from Δθ = 0.65 to 1.17° for one sample position. This is caused by small atomic displacements in the NbN lattice. The FWHM of the reflection distribution of the Au layers increased from Δθ = 0.60 to 0.65° after irradiation. Oblique incidence of Ar2 + ions causes, by absence of channeling, stronger distortions than perpendicular incidence.
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    URL: http://dx.doi.org/10.1107/S0021889888007083
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  • 121
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    LEPAGE – an MS-DOS program for the determination of the metrical symmetry of a translation lattice (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 578-579 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S002188988800490X
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  • 122
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    New Commercial Products (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 579-580 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889888099704
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  • 123
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    Tailoring beams for small-angle neutron diffractometers (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 589-601 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Small-angle neutron scattering instruments can be built to use either steady-state or time-of-flight techniques, although only the latter are practical at pulsed neutron sources. The techniques used to provide beams of suitable quality, wavelength range and angular collimation are considered in detail for steady-state and time-of-flight instruments at reactor neutron sources, and for time-of-flight instruments at pulsed neutron sources. For both instrument types a cold neutron source provides a definite advantage. Most, but not all, steady-state instruments use long flight paths, which can be shown to provide conditions which are optimum in many ways. However, frame overlap considerations force the use of a short flight path for time-of-flight instruments, and this in turn forces these instruments to use different collimation and beam-quality techniques from those that are usually used for steady-state instruments. Although adequate techniques now exist for building short-flight-path small-angle neutron scattering instruments, some of these short-path techniques are still developing, and can be expected to improve in the future. At present the time-of-flight instruments are more difficult to build and use, but for many experiments this difficulty is more than compensated by the large wave-vector range covered in a single measurement with such instruments.
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    URL: http://dx.doi.org/10.1107/S0021889888004832
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  • 124
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    The resolution of TOF low-Q diffractometers: instrumental, data acquisition and reduction factors (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 618-628 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The resolution of scattering vector, Q, in small-angle neutron scattering (SANS) measurements derives from uncertainties in scattered neutron wavelength and direction. The manner in which these are manifest on broad-band time-of-flight (TOF) spectrometers at pulsed sources is different from that for instruments using monochromated sources. In TOF instruments the uncertainties arise from the TOF measurement as well as the directional uncertainties due to collimation, finite sample and detector-element size that are present in any small-angle scattering instrument. Further, data from a TOF instrument must be mapped into Q space, and the strategy used to accomplish this affects the final resolution of the measurement. Thus for TOF-SANS instruments the question of resolution is more complicated than for instruments on monochromated sources. There is considerable flexibility in TOF data acquisition and Q mapping that can be utilized to optimize for intensity and Q resolution requirements of a particular measurement. In this work, present understanding of the effects of instrument geometry, TOF data acquisition and Q mapping strategies on the precision of the measurement is outlined. The goal is to establish guidelines on the best manner in which a particular measurement can be set up. Toward this end some new aspects are presented of optimal Q-mapping procedures, the effect of inelastic scattering on the measurement, and the calculation of instrument resolution functions. Some of these ideas are tested by comparison of simulations with measurement.
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    Small-angle neutron scattering studies of chain conformation in semicrystalline hydrogenated polybutadiene (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 701-706 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Mixtures of model crystallizable copolymers, hydrogenated polybutadiene (HPB) and deuterated polybutadiene (DPB), were investigated by SANS in the intermediate q range (0.02 ≤ q ≤ 0.18 Å−1). Linear and three-arm-star polymers were crystallized by quenching and slow cooling at rates differing by 3000-fold. Care was taken in subtracting the incoherent background scattering. The coherent cross section shows a q−2 dependence which results in a constant Kratky plateau. Absolute SANS intensity is slightly greater than predicted for amorphous chains and is very insensitive to crystallization conditions in these polymers, changing by less than 10%. These observations are interpreted in terms of the gambler's-ruin model for chain configurations in semicrystalline polymers.
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    Anomalous and resonance small-angle scattering (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 652-662 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Significant changes in the small-angle scattered intensity can be induced by making measurements with radiation close to an absorption edge of an appropriate atomic species contained in the sample. These changes can be related quantitatively to the real and imaginary anomalous-dispersion terms for the scattering factor (X-rays) or scattering length (neutrons). The physics inherent in these anomalous-dispersion terms is first discussed before consideration of how they enter the relevant scattering theory. Two major areas of anomalous-scattering research have emerged; macromolecules in solution and unmixing of metallic alloys. Research in each area is reviewed, illustrating both the feasibility and potential of these techniques. All the experimental results reported to date have been Obtained with X-rays. However, it is pointed out that the formalism is the same for the analog experiment with neutrons, and a number of suitable isotopes exist which exhibit resonance in an accessible range of energy. Potential applications of resonance small-angle neutron scattering are discussed.
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    Neutron spin-echo investigations on the dynamics of polymers (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 715-728 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Neutron spin-echo spectroscopy allows the observation of long-range internal relaxation mechanisms of macromolecules simultaneously in space and time. Thereby, it facilitates a microscopic study of molecular models applied for the explanation of macroscopic viscoelastic properties of polymer materials. After a short outline of the method, this paper discusses experimental results on chain relaxation in dilute solution of linear as well as of branched polymer chains choosing the star polymer as a prototype. Thereafter, chain motion in dense polymer systems under varying topological constraints is addressed. Results on concentrated solutions, melts and chains trapped in networks with different mesh sizes are presented and compared with theoretical models. Finally aspects of the dynamics of polymer networks are discussed and spin-echo results on the motion of labelled cross links are presented.
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    Microassembly by intermolecular forces (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 744-750 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The value of neutron and X-ray small-angle scattering for studying self assembly of molecular-sized units into interesting chemical and electrical structures is illustrated with three different types of system. The amphiphilic nature of a polyacetylene-polyisoprene [(CH)xPI] AB block copolymer and some of the structure arising from this are seen in neutron scattering from (CD)xPI solids and solutions. The action of template molecules in zeolite synthesis is discussed and template action of the tetrapropylammonium ion at room temperature in soluble silicate gels demonstrated. Finally, very large interplatelet spacings in clay sols are recorded using small-angle X-ray scattering and the swelling behaviour of these systems is characterized. Their usefulness for pillared clay synthesis is discussed.
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    Small-angle scattering by fractal systems (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 781-785 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Fractal structures are characterized by self similarity within some spatial range. The mass distribution in a fractal object varies with a power D of the length R, smaller than the dimension d of the space. When the range of physical interest falls below 1000 Å, scattering techniques are the most appropriate way to study fractal structures and determine their fractal dimension D. Small-angle neutron scattering (SANS) is particularly useful when advantage can be taken of isotopic substitution. It is easy to show that the scattering law for a fractal object is given by S(Q), ̃Q−D, where Q is the magnitude of the scattering vector. However, in practice some precautions must be taken because, near the limits of the fractal range, there are important deviations from this simple law. Some relations are derived which can be applied in relatively general situations, such as aggregation and gelation. The effects of polydispersity, important, in particular, in situations described by percolation models, are also shown.
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    Numerical simulation of models of ordering: scaling and growth laws (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 811-817 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A summary of recent numerical simulations of ordering in several two-dimensional models is presented. Primary emphasis is given to simulations of domain growth in the kinetic Ising, Langevin and cell-dynamics models with conserved order parameters. The modified Lifshitz–Slyozov–Wagner domain-growth law is found to be an excellent fit to the data in all cases. In addition, the nonequilibrium pair correlation functions are shown to satisfy the same universal scaling form. The structure factors are also shown to satisfy dynamical scaling. Thus all three models are shown to belong to the same dynamical universality class, for the range of space and time considered in these studies.
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    Determination of size and effective surface charge of polystyrene latex particles in concentrated dispersion by SANS (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 843-847 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Small-angle neutron scattering (SANS) measurements were carried out on two series of ion-exchanged charged polystyrene latex (average particle diameters: 340 and 380 Å) dispersions in deuterated water [88%(v/v) D2O] with particle volume fractions between 0.0075 and 0.074. Absolute scattering intensity profiles obtained were fitted to a model based on generalized one-component macroion theory to evaluate average particle diameter with the polydispersity and effective surface charge. The particle size parameters computed agreed well with electron microscopy data. However, effective surface charges obtained were only 6–7% of that determined by conductometric titration.
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    Studies of precipitation using small-angle neutron scattering (SANS) (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 870-872 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Some earlier results are summarized which demonstrate the range of applications of SANS in the study of inhomogeneities. The size, number density, chemical composition (Ni3Al0.6Ti0.4) and kinetics of the γ′ precipitates in a Nimonic superalloy have been determined by SANS. The formation and growth of voids on the grain boundaries of a Nimonic superalloy have been followed by in situ SANS. The crystallographically aligned θ′ precipitates in an Al–Cu crystal exhibit anisotropic SANS from which the edge lengths of the θ′ platelets have been determined. Finally, SANS was used to study a very dilute concentration (20 p.p.m.) of the second phase particles in a silicon crystal.
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    SANS studies of the microstructure of a three-componnent microemulsion (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 835-839 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Small-angle neutron scattering measurements have been performed on a three-component microemulsion system consisting of water, hexane and didodecyl-dimethylammonium bromide. For a water-to-surfactant weight ratio of 0.95 and less than 5 wt% surfactant, these measurements are best fit by a model with a Gaussian size distribution of spherical water droplets in hexane. The average water core radius is determined to be about 2.9 nm. On addition of water while the same water-to-surfactant ratio is maintained, there is some evidence that the basic unit of the microstructure remains a sphere with the same radius. The interaction between the spheres is found to be attractive, and the spheres may be connected for volume fractions of water larger than 5%.
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    SANS study of sintering of rough surfaces (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 864-869 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Small-angle scattering has been used to follow the heat-induced smoothing of rough fumed silica particles by viscous sintering. When analyzed by a fractal surface model, the surfaces evolved from a fractal dimension of 2.5–2.7 to 2.0. The specific surface area σ(r) for a given resolution r could be described by the simple law σ(r) = σ0(r/r*)2−D, where σ0 is the specific surface area for smooth particles and r* is a characteristic length that is the same for all the fumed silicas studied and is comparable to the primary particle size. This is the first indication of a universal relation between fractal surfaces, albeit within a closely related class of materials.
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    Cell dynamical system study of phase separation dynamics (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 883-885 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A cell dynamical system (CDS) is defined by a map which takes a configuration on a lattice at a time t to a configuration at time t + 1. Phase-ordering dynamics, block copolymers etc. have been modeled in terms of CDS. With the phase-ordering dynamics model, the scaling exponent (and the universal function) for the form factor in the scaling regime and the effect of noise on these have been studied. It is clearly observed that, for the ordering process in the (critically quenched) conserved order parameter case, the scaling exponent crosses over from ̃0.28 to ̃0.33. This crossover is delayed with the introduction of noise, with larger amplitudes of noise causing a greater delay.
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    Phase separation in an Ni–12·5 at.% Al alloy at 575 K (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 873-877 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The phase separation in a supersaturated Ni–12.5 at.% Al alloy has been investigated by high-angle diffuse scattering, small-angle scattering, transmission electron microscopy and electrical resistivity methods. High-angle X-ray diffuse scattering measured at room temperature on a bulk single-crystal homogenized and quenched from 1323 K showed well developed short-range atomic ordering. An electrical resistivity isochrone shows a marked peak at about 675 K. Small-angle scattering measurements on samples annealed at 823 K clearly indicate that, at this temperature, phase separation occurs by a nucleation and growth process. It has been argued that a cluster coagulation model well represents the processes occurring at 823 K. It is, however, not required that the same process be operational at lower temperatures, particularly below the break in the resistivity isochrone. Measurements for annealing times up to 840 h at 575 K reveal weak small-angle scattering which has some of the characteristics of a continuous transformation. However, much longer transformation times at the lower temperature will need to be investigated before the possibility that this is only a kinetic effect associated with slow nucleation of the second phase can be ruled out.
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    A high-resolution spectrometer based on double-curved-crystal configuration (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 963-966 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A new type of X-ray spectrometer which involves two curved crystals is described. Its resolution and efficiency are compared with those of other types of spectrometer. A new definition of the `efficiency' of a spectrometer is introduced, and the proper use of the various types of spectrometer for different kinds of X-ray source is suggested.
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    Accuracy of single-crystal time-of-flight neutron diffraction: a comparative study of MnF2 (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 975-979 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The degree of accuracy that can be obtained at present with single-crystal time-of-flight (TOF) neutron diffraction is assessed. TOF neutron data were collected for MnF2 at room temperature and 15 K on the single-crystal diffractometer, SCD, at the Argonne pulsed spallation neutron source, IPNS. From the same crystal used in the neutron study, extensive γ-ray diffraction data were measured at room temperature and 11 K. The severely extinguished neutron data can be properly corrected on the basis of conventional extinction models. The study shows that very accurate crystal-structure parameters can be obtained from the single-crystal TOF technique.
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    An X-ray determination of the thermal expansion of α-phase Cu–Al alloys at high temperature (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 980-981 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The lattice expansion of four Cu–Al alloys in the solid-solution range containing 3.7, 6.7, 12.3 and 18.4 at.% Al have been determined by X-ray diffraction in the temperature range 303–923 K using a Unicam 19 cm high-temperature powder camera. In all cases the measured lattice. parameters have been found to increase non-linearly with increasing temperature, from which the linear thermal expansion coefficients (α) have been determined. The α values have been found to decrease with increasing temperature; but the average α values increase slowly with the increase of Al concentration.
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    A simple remote-controlled film holder for synchrotron X-ray topography snapshots (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 991-992 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    CSU, a highly automatic and selective program for the calculation and presentation of geometrical parameters and their e.s.d.`s (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 987-990 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A Fortran CRYSTAL STRUCTURE UTILITY (CSU) batch program for the analysis of X-ray crystal structures is described. Both mainframe and IBM PC/XT compatible computer versions are available. CSU provides, through a free-format-free-sequence input, automatic hydrogen modelling and search of chemical connectivity relationships, taking into consideration not only crystallographic symmetry, but also internal molecular symmetry. The program prints clear ready-for-publication tables free of redundant data. It enables data transfer from/to other programs such as XRAY76, SHELX76, $SYST$, ORTEP or MOLDRAW, but also it is possible to communicate with almost any other program used in small-molecule crystallography.
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    Programs distributed without sources (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 993-994 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    The processing of diffraction data taken on a screenless Weissenberg camera for macromolecular crystallography (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 9-18 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A method has been developed based on Rossmann's [J. Appl Cryst. (1979). 12, 225–238] treatment of oscillation camera data for processing of X-ray diffraction data collected on a screenless Weissenberg camera for macromolecular crystals [Sakabe (1983). J. Appl. Cryst. 16, 542–547]. Crystal orientation parameters and film orientation parameters are refined by minimizing the discrepancies between the calculated and observed positions of reflections on a film. A data processing example is presented. Intensities were collected using a synchrotron radiation source and the imaging plate as a detector. The results show that the quality of the data is good, as judged by the agreement of the equivalent reflections. An absorption correction based on the use of the empirical Fourier expansion method reduced the R value and improved the correlations between Bijvoet differences observed on the different imaging plate exposures.
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    An X-ray diffractometer for studying the effect of external fields on the structure and electron distribution of single crystals (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 42-45 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A new four-circle X-ray diffractometer (RMD) for single crystals is described that has only one (horizontal) axis of specimen rotation and a movable X-ray tube and detector. The diffractometer is characterized by the equatorial geometry. The equatorial plane rotates about the χ axis lying in this plane whereas the φ axis is fixed. This permits the use of various external (electromagnetic, magnetic etc.) fields applied to specimens along the φ axis. The angles between this direction and all the other crystallographic directions in the specimen remain constant in the course of intensity measurements. The designed RMD diffractometer allows the study of structural changes and electron distribution variations in a crystal subjected to external actions. The geometry and the design of the goniometer are considered in detail. Experiments carried out on the RMD diffractometer have demonstrated its efficiency for precision X-ray structure analysis.
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    A high-resolution multiple-crystal multiple-reflection diffractometer (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 64-69 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A high-resolution multiple-reflection diffractometer has been built to study crystals distorted by epitaxy and defects in nearly perfect crystals. The diffractometer combines the merits of the two-crystal four-reflection monochromator (to define a narrow wavelength range with a tailless reflectivity profile) and an analyser crystal to select the angular range diffracted from the sample crystal. The diffractometer is operated in two modes. In the first the sample and analyser rotations are coupled to obtain near-perfect rocking curves from distorted crystals, and in the second mode the two axes are uncoupled to obtain a diffraction space map for studying the diffuse scattering. The simulation of these profiles and maps based on dynamical theory is presented. The former allows complex structures to be analysed and the latter case, by deconvolving the dynamical scattering in these maps, permits a complete interpretation of the kinematic scattering.
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    High-reflectivity multilayer monochromators for neutrons (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 123-130 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Ni–Ti multilayers were fabricated in an r.f. sputtering system. Reflectivities of the multilayers were measured with a neutron beam having a beam divergence of 0.29 mrad and a beam width of 0.32 mm. Reflectivities of the multilayers and their diffraction properties were compared with results obtained from the dynamical theory for perfect multilayers. Attempts were then made to minimize the imperfections in multilayers and obtain good-reflectivity multilayers with small d spacings. Multilayers with d spacings from 60 Å up could be fabricated with reflectivities between 0.95 and 1.00.
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    The determination of molecular orientation: an efficient reciprocal-space algorithm for the small computer (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 131-133 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A rotation function is formulated in terms of a Fourier–Bessel-series expansion of the Patterson coefficients of the search model. The function provides an efficient algorithm for performing rotational analyses of small molecules on computers with limited memory and storage requirements.
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    Post-refinement of oscillation diffraction data collected at a synchrotron radiation source (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 134-139 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: `Post-refinement' is a technique used to compare the intensity of partially recorded reflections on oscillation photographs with their full intensity observed elsewhere on the same or a different film. A reflection's partiality depends on crystal orientation, crystal cell dimension and crystal mosaicity, and post-refinement is a very sensitive tool for the refinement of these parameters. A previous paper [Rossmann, Leslie, Abdel-Meguid & Tsukihara (1979). J. Appl. Cryst. 12, 570–581] describes how post-refinement can be applied to data derived from a set of oscillation films. In this paper the technique has been extended to the refinement of anisotropic beam divergence and wavelength dispersion as is normally found on synchrotron sources. In an example it is shown that post-refinement is sufficiently sensitive to detect small wavelength variations due to changes in temperature of the monochromating crystal.
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    Identification of Burgers vectors along 〈111〉 in In-doped GaAs, by X-ray transmission topography and image simulation (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 140-141 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Long dislocations with Burgers vectors along 〈111〉 are unusual in f.c.c. lattices. X-ray topographs have been obtained of as-grown GaAs crystals doped with 1020 atoms cm−3 of In, where the usual extinction criterion g.b = 0 leads to this type of defect. However, for several g satisfying the condition g.b = 0 with b = a [111], the images of these dislocations were still clearly visible. Comparison between experimental and computer-simulated X-ray topographic sections of these defects confirms the existence of Burgers vectors along 〈111〉.
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    Crystal data for 1-4-epoxy-4-[(4-nitrophenyl)methyl]-1-phenyl-1H-2,3-benzodioxepin-5(4H)-one (C22H15NO6) and 1,4-epoxy-4-[(4-bromophenyl)methyl]-1-phenyl-1H-2,3-benzodioxepin-5(4H)-one (C22H15BrO4) (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 142-142 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The indexed X-ray diffraction powder data of 1,4-epoxy-4-[(4-nitrophenyl)methyl]-1-phenyl-1H-2,3-benzodioxepin-5(4H)-one (OZONO, C22H15NO6) and 1,4-epoxy-4-[(4-bromophenyl)methyl]-1-phenyl-1H-2,3-benzodioxepin-5(4H)-one (OZOBR, C22H15BrO4) are reported. OZONO and OZOBR crystallize in the monoclinic space groups P21/c and P21/a, respectively. The cell constants are a = 8.200 (4), b = 14.574 (6), c = 15.908 (7) Å, β = 100.30 (3)°, V = 1870.5 Å3, Dm = 1.36 (1), Dx = 1.38 Mg m−3 for OZONO and a = 12.217 (5), b = 8.945 (2), c = 17.062 (5) Å, β = 96.85 (2)°, V = 1851.2 Å3, Dm = 1.49 (1), Dx = 1.52 Mg m−3 for OZOBR. The quantitative figures of merit (FN) are F20 = 62(0.007, 48) and F26 = 28(0.016, 58) deg−1, respectively. The JCPDS Diffraction File No. for OZONO is 36-1988 and for OZOBR 36-1989.
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    Changes of pH during biomacromolecule crystallization by vapor diffusion using ammonium sulfate as the precipitant (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 155-161 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Possible pH variations during crystallization of biological macromolecules by the vapor diffusion method have not been taken into account in most experiments so far reported. The present study demonstrates that when ammonium sulfate is used as the precipitant, pH changes occur due to ammonia transfer following ammonium/ammonia equilibrium. The pH in a crystallization droplet is shown to be controlled by that of the reservoir. The theory of the effect is given and the consequences of pH variations during crystallization are discussed in terms of reproducibility of experiments. An application, the crystallization of concanavalin A induced by pH variation, is presented.
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    The use of direct convolution products in profile and pattern fitting algorithms. I. Development of algorithms (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 238-243 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Convolution products Were obtained by folding a specimen-related function into another function representing the intrinsic profile of the diffractometer used in this study. The instrumental contributions were modeled with three split-Pearson VII functions: one for each of the α1, α2 and α3 components in the Cu Kα spectral distribution. The positions and intensities of the α2 and α3 lines were based on those of the α1 line while their shapes were constrained to follow that of the α1. Values of the variable parameters of these functions, obtained from a `defect-free' specimen, were fit with polynomials to establish four discrete curves from which the instrument profiles could be synthesized at any diffraction angle. Both a normalized Lorentzian and a Gaussian function were evaluated for use in representing the specimen contributions. The integral breadth (β) of the specimen function was adjusted until the instrument-specimen convolution product best matched the observed profile. In specimens with small crystallite size, the angular dependence of β for the specimen profile followed the Scherrer relation while, in a strained specimen, the angular dependence followed the simple 4ε tan θ relation. In both cases, the specimen contributions were best modeled by a Lorentzian-type function.
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    The effect of gravity on the resolution of small-angle neutron scattering (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 252-255 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The distance through which neutrons fall under gravity in a small-angle diffractometer is not always negligible. If the data are analysed with respect to the machine axis rather than with respect to the real centre of the scattering pattern, as might be the case on white-beam pulsed-source instruments, then the measured spectrum will be distorted compared with the zero-gravity spectrum. It is shown that this gravity effect may be treated as a contribution to the resolution of the instrument, and an analytic form for the gravity resolution function is calculated. The mean and variance of the scattering vector are given, and numerical estimates are made of the severity of the problem under typical experimental conditions. For most instruments in current use the gravity contribution to the Q resolution is not expected to exceed 5%.
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  • 154
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    Correction for preferred orientation in Rietveld refinement (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 261-268 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A new version of the Rietveld total-powder-pattern refinement method is introduced. The profile function is true Voigtian and the Gaussian and Lorentzian components include broadening due to instrumental effects, particle size and strain and wavelength dispersion. The code is applicable to neutron, synchrotron and conventional X-ray data when the incident radiation is essentially of one wavelength. The effects of preferred orientation are included by expanding the orientation distribution in spherical harmonics. The harmonics are picked according to the Laue class, and the coefficients are the parameters being refined simultaneously with other parameters. X-ray measurements on Ni, Mg and NaNO3 are used as test data. The actual preferred orientation corrections are known for Ni and Mg from earlier measurements of radial pole figures. The corrections from the refinement agree very closely with the measured values, and different samples yield consistent results when preferred orientation is included in the model. Only a few terms of the harmonic expansion are needed for an adequate fit. The largest correction factors exceed 2, and in such cases the refinements without allowance for preferred orientation fail totally.
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    New Commercial Products (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 297-298 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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  • 156
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    Feasibility study for the detection of lead substitution sites in the hydroxyapatite crystal structure using high-resolution electron microscopy (HREM) at optimum focus (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 168-173 
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    Topics: Geosciences , Physics
    Notes: The theoretical feasibility of differentiating high-resolution electron microscope images obtained at Sherzer focus for two crystals of the same chemical composition [Pb6Ca4(PO4)6(OH)2] has been investigated for two commercially available electron microscopes: the Jeol 4000 EX microscope (Cs = 0.48 mm, V = 400 kV) and the Jeol 200 CX microscope (Cs = 1.2 mm, V = 200 kV) and at the following resolutions: 1.4, 2.0 and 2.5 Å. In these crystals the lead atoms are distributed either preferentially in the Ca(2) sites [Pb6(2)Ca4(1)(PO4)6(OH)2] or evenly in both Ca sites [Pb3.6(2)Ca2.4(2)Pb2.4(1)Ca1.6(1)(PO4)6(OH)2]. Crystals of various thicknesses oriented along the [2{\bar 1}{\bar 1}0] crystallographic direction have been investigated. The results show differences between images of the two structures, which are more marked when the crystal thickness is increased. A compromise between medium and ultra-high resolution had to be reached for interpretation of the images.
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    Average Rayleigh-wave velocity of a computer-simulated crystallographic plane (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 181-187 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A model is proposed for calculating the Rayleigh-wave velocity as obtained by an acoustic lens, taking into account the anisotropy of the material under study and the profile of the miniature acoustic probe. The results obtained by this model on different `cuts' of single-crystal silicon agree with both those published in the literature and our own experimental results. In addition, the model has been applied to the non-destructive thickness measurement of opaque thin films deposited on different anisotropic substrates. More significantly, using the model and experimental acoustic material signature (AMS) curves obtained with this acoustic measurement system, the thickness of tungsten thin films deposited on silicon (100) have been measured. The results are in good agreement with measurements made using a Rutherford back-scattering technique.
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    Report on a round-robin study of diffuse X-ray scattering (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 188-194 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The diffuse scattering in a volume in reciprocal space from NbC0.72 was measured on an absolute scale at two synchrotron sources (in the US and in Japan) and with a high-intensity rotating-anode source (in Japan). The shape and actual absolute intensities agreed to a few percent. Special problems associated with such measurements at a synchrotron are noted, especially with an insertion device. The high resolution possible at such sources reduces the need for an evacuated sample chamber. Detailed measurements can be completed in 1–2 d, making such studies much more accessible than is possible with sealed-tube X-ray generation.
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  • 159
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    Oscillatory deviations from Porod's law in the intensities scattered by some glasses (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 195-197 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The oscillatory deviations with respect to the Porod asymptote, observed in the small-angle X-ray intensities scattered by some selenium ruby glasses, are explained in terms of a finite discontinuity of the second-order derivative of the correlation function. The best fit of the intensity allows the value of the discontinuity to be determined as well as the point at which it occurs. The physical implications of these results are discussed.
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    Comments on The accuracy of experimental radial distribution functions for metallic glasses by B.J. Thijsse (1984) (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 198-199 
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    Notes: The interpretation of a relationship between measured intensities and the radial distribution function given in the paper `The accuracy of experimental radial distribution functions for metallic glasses' [Thijsse (1984). J. Appl. Cryst. 17, 61–76] is disputed.
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    Reply to Comments on The accuracy of experimental radial distribution functions for metallic glasses by B.J. Thijsse (1984) by F. Hajdu and G. Herms (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 199-199 
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    Notes: Comments made by Hajdu & Herms [J. Appl. Cryst. (1986). 19, 198–199] on the original paper by Thijsse [J. Appl. Cryst. (1984). 17, 61–76] are replied to.
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    An energy-dispersive X-ray diffraction study of mean-square atom displacements in highly oriented pyrolytic graphite (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 200-201 
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    Notes: The measurement of the mean-square thermal displacement 〈u2〉 of carbon atoms in highly oriented pyrolytic graphite (HOPG) in the hexagonal c direction is reported. Energy-dispersive X-ray diffraction (EDXD) has been used to study the integrated intensity of all Bragg reflections 004 through 0′0′14 as a function of temperature. It is demonstrated that the correction of the Bragg intensities due to thermal diffuse scattering contributions is very important for HOPG, when EDXD is used. The Debye temperature ΘD = 554 (30) K is obtained.
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    LAUE – a program for high-precision orientation of crystals using the Laue method (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 397-397 
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    Crystal data for an adduct of orthotelluric acid and urea, Te(OH)6.2CO(NH2)2 (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 202-202 
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    Notes: The crystal data of the title compound have been determined from single-crystal data [Loub, Haase & Mergehenn (1979). Acta Cryst. B35, 3039–3041]: C2/c, a = 14.828(8), b = 8.891(6), c = 10.023(7) Å, β = 129.13(3)°, V = 1025.0(9) Å3, Z = 4, Dm = 2.31(3), Dx = 2.27 Mg m−3. Power data obtained with powder diffractometer, θ–2θ scan, T = 295 K, Cu Kα radiation are presented. Infrared and Raman spectra are given. Thermal decomposition is reported [Fábry, Loub & Feltl (1982). J. Therm. Anal. 24, 95–100]. The JCPDS Diffraction File No. for C2H8N4O2Te(OH)6 is 36-1470.
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    International Union of Crystallography announces the Ewald Prize (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 204-204 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    New Commercial Products (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 398-400 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Crystal data for p-bromochlorobenzene/p-dibromobenzene mixed crystals at 293 K (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 202-202 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The powder data for p-bromochlorobenzene/p-dibromobenzene mixed crystals [pBCB]x[pDBB]1 − x at 293 K are reported; their thermal stability at 293 K is given. Vertical diffractometer, graphite monochromator, Cu Kα, λ = 1.54056 Å. They are all isomorphous, monoclinic, P21/a with Z = 2. a = 15.176(6), b = 5.847(3), c = 4.078(2) Å, β = 112.57(3)°, V = 334.2 Å3, Dx = 1.947 Mg m−3 for [pBCB]0.90[pDBB]0.10; JCPDS No. 36-1975. a = 15.222 (7), b = 5.847 (3), c = 4.083(2) Å, β = 112.60(3)°, V = 335.5 Å3, Dx = 1.984 Mg m−3 for [pBCB]0.80[pDBB]0.20; JCPDS No. 36-1974. a = 15.260(5), b = 5.839(2), c = 4.084(2) Å, β = 112.57(1)°, V = 336.1 Å3, Dx = 2.024 Mg m−3 for [pBCB]0.70[pDBB]0.30; JCPDS No. 36-1973. a = 15.298(4), b = 5.845(3), c = 4.091(2) Å, β = 112.60(2), V = 337.7 Å3, Dx = 2.058 Mg m−3 for [pBCB]0.60[pDBB]0.40; JCPDS No. 36-1972. a = 15.340(4), b = 5.844(2), c = 4.092(2) Å, β = 112.60(2)°, V = 338.7 Å3, Dx = 2.096 Mg m−3 for [pBCB]0.50[pDBB]0.50; JCPDS No. 36-1971. a = 15.370(5), b = 5.843(2), c = 4.097(2) Å, β = 112.62(2)°, V = 339.6 Å3, Dx = 2.134 Mg m−3 for [pBCB]0.40[pDBB]0.60; JCPDS No. 36-1970. a = 15.404(6), b = 5.840(2), c = 4.100(2) Å, β = 112.67(2)°, V = 340.4 Å3, Dx = 2.172 Mg m−3 for [pBCB]0.30[pDBB]0.70; JCPDS No. 36-1969. a = 15.437(5), b = 5.842(2), c = 4.103(2) Å, β = 112.66(2)°, V = 341.4 Å3, Dx = 2.209 Mg m−3 for [pBCB]0.20[pDBB]0.80; JCPDS No. 36-1968. a = 15.468(4), b = 5.838(2), c = 4.104(2) Å, β = 112.70(2)°, V = 341.9 Å3, Dx = 2.249 Mg m−3 for [pBCB]0.10[pDBB]0.90; JCPDS No. 36-1967.
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    A test of MULTAN87 (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 435-438 
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    Notes: The MULTAN87 program system has been tested on 24 structures solved previously. The results testify that the Sayre tangent formula is a very powerful tool for solution of the phase problem. On the other hand the default run and the parameter-shift method have both given weak test results.
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    New apparatus for grazing X-ray reflectometry in the angle-resolved dispersive mode (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 460-464 
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    Notes: A new apparatus is proposed for grazing X-ray measurements of thin films on flat substrates. The multiple-beam interferences of parallel layers and/or the Bragg peaks of multilayers are measured in the angular dispersive mode with a position-sensitive proportional counter. Measurements of thickness, densities and periodicities are easy to carry out on small sample areas in a much shorter time than with a classical goniometric recording. The principle, the design features and the resolution are described. Different examples showing the performance of the set-up are given.
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    The recording and analysis of synchrotron X-radiation Laue diffraction photographs (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 483-497 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Transmission Laue diffraction photographs can be recorded with short exposure times from stationary macromolecular and small-molecule crystals. With the use of a broad wavelength band a very large number of reflections is stimulated in a single `snapshot' of large regions of reciprocal space. Processing software has been developed which allows quantitation of the Laue data without resort to monochromatic data. The procedures have been developed and the software strategies optimized by using test data recorded on the SRS wiggler from a protein, pea lectin, and small-molecule crystals. These latter include an organic molecule, trimethyl-1H-2,1,3-benzophosphadiazine-4(3H)-thione 2,2-disulfide, referred to as BPD, and a rhodium complex, [Rh6(CO)14(dppm)], where dppm is Ph2PCH2PPh2, referred to as RHCOP. Monochromatic data were available for comparison.
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    RESTRAIN: restrained structure-factor least-squares refinement program for macromolecular structures (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 510-516 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A complete description of the current version of RESTRAIN, a program primarily for the least-squares refinement of macromolecular structures, is presented. This description announces the version that will be released to the academic community. The additional features present in this version are described in detail. The program is compared with two other macromolecular refinement programs. Finally information about documentation and availability is presented.
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    Neutron scattering at a pulsed source edited by R. J. Newport, B. D. Rainford and R. Cywinski (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 518-518 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    MORGUE, a neutron powder diffraction profile refinement program with control-file facility to include structural and rigid-body thermal-motion constraints (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 629-633 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A neutron powder profile refinement program, MORGUE, has been written to facilitate the (possible) inclusion of both structural and rigid-body thermal-motion constraints. MORGUE results from major code modification to the program EDINP [Pawley (1980). J. Appl. Cryst. 13, 630–633] to allow the introduction of constraint conditions from an input parameter file in most practical situations. This replaces the previous need to write constraint-specific sub-routines for each structural and thermal-motion model refined, with the consequent repeated requirement for some recompilation and linkage of the modular parts to form the new executable program. The code is written in (VAX/VMS) Fortran77 and the program has been run on a VAX 11/750 computer. Examples of its use are included.
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    New Commercial Products (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 642-642 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    URL: http://dx.doi.org/10.1107/S0021889889099735
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  • 175
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    A thermoelectric device for temperature-controlled single-crystal diffractometry (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 372-373 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A device for X-ray diffraction in the range from 250 to 350 K is presented. The device is so small and light that it can be mounted on an X YZ head. Temperature fluctuations and gradient in the sample chamber are less than 0.2 K and 0.3 K mm−1.
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    Improvement of the accuracy of HAUP, high-accuracy universal polarimeter: application to ferroelectric [N(CH3)4]ZnCl4 (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 377-381 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: It is shown that in fixing the crossed Nicols positions a systematic error must invariably be introduced caused by the parasitic ellipticities of the polarizer and analyzer and the refraction of the light beam by the specimen. A method has been derived by which this systematic error can be removed from the original HAUP method. The improved method has been successfully applied to the measurement of the temperature dependence of the gyration-tensor component g23 of [N(CH3)4]2ZnCl4, although it is as small as 10−7. The study of optical activity shows directly that the order parameter of the incommensurate phase of the (NH4)2SO4 family is complex and that a phason exists in this phase. It can be shown that the optical activity of the incommensurate phases can be classified into three types, [N(CH3)4]2ZnCl4 corresponding to the case where the nearly commensurate domains are optically active. The extensive usefulness of optical activity to the study of phase transitions is suggested.
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    Crystal data for 4-bromo-4'-fluorobiphenyl (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 410-410 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: C12H8BrF, Mr = 251.1, monoclinic, P21/c, a = 9.78(2), b = 13.33(2), c = 17.69(3) Å, β = 116.3(5)°, U = 2068.13(15) Å3, Z = 8, Dx = 1.60 Mg m−3, Mo Kα radiation, λ = 0.71069 Å, μ = 38.42 mm−1, F(000) = 992, T = 293K. Intensity data were only observable to a resolution of 1.1 Å. 392 reflections were measured from a single crystal. 4,4′-disubstituted biphenyls crystallize in spacegroup No. 14 with either Z = 8 or Z = 2 [Brock, Kuo & Levy (1978). Acta Cryst. B34, 981-985]. The 4F,4′F compound is of the latter type, the 4Br,4′Br is of the former. This study was undertaken to find out to which group (if either) the mixed 4Br,4′F compound belonged. It is in fact isostructural with 4,4′-dibromobiphenyl.
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    PATMET – program for determination of orientation and position of a known fragment in the unit cell (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 411-412 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    Crystal data for Mo3.25Ir at 293 K and 12.5 K (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 411-411 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Lattice constants for the superconducting compound Mo3.25Ir have been measured at 293 and at 12.5 K by means of Guinier cameras. The compound has the cubic A15 structure with a = 4.9703(5) Å, at 293 K and a = 4.9656(15) Å at 12.5 K. The space group is P42/m{\bar 3}2/n (No. 223) for which the abbreviated symbols can be given as either Pm3n or Pm{\bar 3}n. Cu Kα1 radiation (λ = 1.540598 Å) was used, and Ge (a = 5.6567 Å) was employed as an internal standard for the 293 K measurements. The 12.5 K value was obtained using the 293 K data as reference. Elemental analysis by X-ray fluorescence analysis. Estimated standard deviation 4–5%. Formula weight 504 (25). Volume of unit cell 122.79(4) Å3 at 293 K, 122.44(11) Å3 at 12.5 K. An average atomic weight was calculated as (3.25AMo + AIr)/4.25. Densities calculated for eight average `atoms'/unit cell: 12.8(6) Mg m−3 at 293 K, 12.9(6) Mg m−3 at 12.5 K. The JCPDS Diffraction File No. is 37-1482.
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    DREAM – data reduction and error analysis routines for accurate single-crystal diffraction intensity measurements (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 412-412 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    Zur elektronendichte-verteilung im Steinsalzgitter (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 711-722 
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    ISSN: 0001-5520
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Aluminium monochromator with double curvature for high-intensity X-ray powder photographs (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 728-730 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    The stucture of dicalcium silicate α-hydrate (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 724-728 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Two aids for the orientation of crystals in a precession camera (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 723-723 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Crystal growth and orientation in deposits condensed from the vapour (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 731-738 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    The structure of chloritoid (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 698-699 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes and News (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 699-700 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Diffuse scattering of sericite (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 699-699 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    An X-ray investigation of air-dried lysozyme chloride crystals: the three-dimensional Patterson function (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 701-710 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    The crystal and molecular structure of maleic acid (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 763-768 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Existenzbeweis für eine eindeutige Röntgenstrukturanalyse durch Entfaltung. I. Entfaltung zentrosymmetrischer endlicher Massenverteilungen (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 749-762 
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    Unit-cell dimensions and space groups of synthetic peptides. I. Glycyl-L-tyrosine, Glycyl-L-tyrosine hydrochloride, glycyl-DL-serine and glycyl-DL-leucine (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 843-845 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    The crystallographic relationship between the phases γ and ε in the system iron–manganese (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 842-843 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Structure of barium chlorate monohydrate Ba(ClO3)2.H2O (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 845-846 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Corrections of Grison's paper on the Harker–Kasper inequalities and to Zachariasen's paper on the `Statistical method' (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 846-847 
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    Crosses observed in the electron-diffraction pattern of an orientated CuAu film (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 848-849 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    A high-temperature crystal modification of Ko2 (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 851-851 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Mechanical twinning of indium (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 853-853 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Structural Crystallography by N. V. Belov (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 858-858 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    The orientation of silver formed during electron bombardment of silver halides (1952)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 5 (1952), S. 850-850 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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