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  • American Geophysical Union  (5,065)
  • International Union of Crystallography (IUCr)
  • 1985-1989  (3,709)
  • 1980-1984  (3,460)
  • 1925-1929
  • 1985  (3,709)
  • 1981  (3,460)
Collection
Publisher
Years
  • 1985-1989  (3,709)
  • 1980-1984  (3,460)
  • 1925-1929
Year
  • 1
    Electronic Resource
    Electronic Resource
    Design criteria for a laboratory EXAFS facility (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 3-7 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: There has recently been an increased amount of interest in laboratory equipment for extended X-ray absorption fine-structure (EXAFS) measurements. In an earlier paper a facility for performing such measurements easily in a few hours was described in some detail. In this paper, further development of the techniques is reported. The use of high-power rotating-anode X-ray generator, the design of an X-ray curved-crystal spectrometer, the factors governing the proper choice of monochromator crystals and the design of fast-counting detectors and electronics are discussed. In addition, it is shown how errors caused by characteristic lines in the spectrum can be eliminated by use of a flux stabilization circuit.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889881008571
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  • 2
    Electronic Resource
    Electronic Resource
    Neutron photographic measurements of protein single-crystal reflections (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 24-27 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Photographic neutron intensity measurements on a 2 mm3 single-crystal of triclinic lysozyme are compared with conventional neutron diffractometer data. The reflections were recorded with the oscillation technique. The structure factors were derived from the optical densities scanned by an automatic microdensitometer and processed by computer programs. A statistical analysis shows that the photographic data are of about the same accuracy as recently collected diffractometer data. For the same flux and crystal volume the data collection time is reduced by up to two orders of magnitude.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889881008601
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  • 3
    Electronic Resource
    Electronic Resource
    A device for accurate single-crystal X-ray diffraction investigations at non-ambient temperatures: 83–1120 K (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 43-50 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A device is described which uses liquid nitrogen to generate a cold or hot gas stream which is blown directly onto the crystal mounted on an X-ray diffractometer. With a specially constructed high-vacuum (〈 1.3 × 10–5 Pa) jacketed silica Dewar tube, it can operate between 83 and 1120 K with a stability over long time periods of ± ¼ K below and ± 1 K above ambient temperature. In the latter case the short-time stability is ± ¼ K for hours. It gives an inert atmosphere at elevated temperatures and allows extensive data collection for the accurate determination of crystal structures. The evaporator, the automatic refilling system and the silica Dewar tube are described.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889881008649
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  • 4
    Electronic Resource
    Electronic Resource
    A fitting method for X-ray diffraction profiles (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 60-61 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A fitting method is proposed for X-ray diffraction profiles which requires only a small number of parameters.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889881008686
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  • 5
    Electronic Resource
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    Crystal data for two series of solid solutions: (RbxK1−x)MgCr2(VO4)3 and (TlxK1−x)MgCr2(VO4)3 (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 61-62 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Complete solid solution is observed amongst the compounds of the type M1MgCr2(VO4)3 (where M1 = K, Rb or Tl). The solid-solution series obtained show linear changes in peak positions and peak intensities in their X-ray diffraction patterns. The crystallographic behaviour with respect to the value of x for (RbxK1−xMgCr2(VO4)3 and (TlxK1−x)MgCr2(VO4)3 solid solutions is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889881008698
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  • 6
    Electronic Resource
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    Crystal data for ferric molybdate: Fe2(MoO4)3 (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 64-65 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Indexed powder patterns of the monoclinic phase, stable at room temperature, and of the orthorhombic phase, stable for T 〉 786 K, are given. The cell dimensions are: a = 15.737 (8), b = 9.231 (5), c = 18.224 (9) Å, β = 125.46 (2)° at 295 K; a = 9.330 (3), b = 12.868 (5), c = 9.242 (3) Å at 818.6 K. Linear equations describing the thermal expansion of the two phases of ferric molybdate are reported. To verify if ferric molybdate can incorporate excess MoO3, measurements on non-stoichiometric samples were also made: no evidence of the presence of excess MoO3 was found.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889881008716
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  • 7
    Electronic Resource
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    Crystal data for high-temperature As2O5 (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 68-68 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: High-temperature As2O5 at 768 ± 5 K is tetragonal with a = 8.577 (1), c = 4.637 (1) Å, V = 341.2 Å3, Z = 4, Dc = 4.475 Mg m−3. Indexed powder data are given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S002188988100873X
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  • 8
    Electronic Resource
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    Characteristics of a flat multiwire area detector for protein crystallography (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 85-93 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A flat, relatively thin (9 mm) xenon-filled multiwire proportional counter with two-dimensional, 2 μs delay line readout of a 270 × 300 mm active area has been developed for use as a position-sensitive area X-ray detector in the 8 keV energy region (Cu Kα) used in crystallographic structure work with large biological molecules. Its quantum detection efficiency for 8 keV X-ray photons is about 0.5, a value which is spatially uniform to within ± 2%. Its dead-time loss fraction at a typical data collection rate of 30000 photons s−1 is 12%. The detector has spatial resolution for X-rays of 0.6 mm FWHM in the horizontal direction and 2 mm, the anode wire spacing, in the vertical direction. The effects of parallax are found to be limited and do not seriously increase the apparent size of the diffracted beams. The position sensitivity of this detector is geometrically linear to within 0.5 mm across its active surface. Routine maintenance of the detector requires the attention of a skilled technician but is not time consuming. For four years, this detector has been used to measure millions of reflection intensities from crystals of many different proteins. The down time due to the detector has averaged less than four days per year, considerably less than the down time of other components of the data collection system. Four new protein structures have now been solved using data from this detector. Also, a considerable amount of data have been collected at higher resolution or at different temperatures with crystals of other proteins.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889881008856
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  • 9
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    An assessment of instrumental parameters which control the accuracy of stress measurement using the X-ray diffractometer method (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 124-130 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The sources of systematic error in the X-ray diffractometer method of stress measurement are discussed. The errors in stress measurement and correction procedures for their elimination are described and quantitatively assessed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S002188988100890X
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  • 10
    Electronic Resource
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    The use of cell and symmetry information for single-crystal orientation on diffractometers (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 117-123 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The diffraction aspect and rough cell parameters of a crystal to be studied are usually known before mounting the crystal on a diffractometer. Such data are used for orientation purposes in the method described. An ordered list of indexed 2θ values is calculated from which an optimum 2θ for a peak search is derived. The peaks found are centered, their possible unique indices are derived by comparison of the observed 2θ values with the calculated values. Two intense reflections with few indexing ambiguities are selected to define the crystal orientation. Their possible pairs of indices are found by considering combinations of indices related to the unique indices by the Laue-group symmetry and for which the calculated angle between the reciprocal vectors is comparable with the observed angle. Only the non-equivalent orientations defined by these initial pairs will be accepted. An initial pair will be rejected if the indices of both reflections can be transformed into those of a previously accepted pair by a single Laue-group symmetry operator of the first kind. The correct setting is usually obvious from a very short list of possible orientations and is retained. This simple approach has been programmed and treats all symmetries without branching of the logic. Rhombohedral crystals can be referred to hR or rP cells. The possible non-equivalent settings due to metric ambiguities, to pseudo-symmetry or to symmetry are exhaustively listed, but no symmetry-related setting is indicated. This scheme has automatically oriented more than 40 crystals from the seven crystal systems in 20–50 min each. The wavelength, the cell parameters and the short symbol of a valid space group in the correct diffraction aspect are the only input.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889881008893
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  • 11
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    Neutron powder diffraction of forsterite, Mg2SiO4: a comparison with single-crystal investigations (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 137-139 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Neutron time-of-flight powder data have been collected for forsterite [Mg2SiO4; Pbnm (D162h, No. 62); Z = 4, a = 4.7534 (1), b = 10.1989 (2), c = 5.9813 (1) Å] with the ZING-P′ high-resolution diffractometer at Argonne National Laboratory. Forty-seven variables, including anisotropic temperature-factor coefficients, were refined with a profile-fitting procedure to R(profile) = 2.10% and R(Rietveld) = 3.53%. Positional and thermal parameters are in good agreement with those determined from recent X-ray and neutron single-crystal diffraction experiments. Results suggest that powder data can be used to obtain accurate positional parameters and reasonable temperature factors for moderately complex structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889881008935
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  • 12
    Electronic Resource
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    Adaptation of a Kratky camera to use with a one-dimensional position-sensitive detector (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 139-141 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A Kratky small-angle X-ray camera was modified so as to allow the use of a one-dimensional (one-dimensional) position-sensitive detector (PSD) with it. The modification was designed in such a way that most of the calibrations, necessary for subsequent correction of the collected intensity data, can be performed with little alteration in the collimation geometry or the electronics settings. In particular, the calibration of the uniformity of detector efficiency can be performed by repeated vertical travel of the detector at a constant speed across a beam scattered from a sample.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889881008947
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  • 13
    Electronic Resource
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    XPKFIT: peak separation with arbitrary relations among the component peaks (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 145-148 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A computer program for the separation of a composite peak into the components and the background has been written in Fortran. Each component is approximated by a function of the form y(x) = c [1 + ({{x - d}\over{e}})^{2}]^{-f}, where c, d, e and f are the parameters to be determined by a least-squares method. Arbitrary, known or assumed relations among the parameters of different components may be read in to reduce the number of independent parameters and save computation time or, in other cases, to offer a better chance of separating a complex composite peak by varying a subset of the parameters.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889881008984
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  • 14
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    BLOKJE, a computer program to calculate the domain of an atom in a structure (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 151-153 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A computer program has been written with the aim of calculating the domain of an atom in a structure. The domain may be limited by planes situated half-way between the atoms, or at a distance that takes into account the relative radii of the atoms. Data concerning this domain and the corresponding coordination polyhedron are computed and printed. Punched cards, to be used in a special plotting program, can also be produced. Three types of weighted coordination number are calculated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S002188988100900X
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  • 15
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    The use of continuous diffraction data as a phase constraint. I. One-dimensional theory (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 160-168 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Intensity can often be measured as a continuous function of scattering angle in diffraction from non-crystalline specimens. An analysis of the amount of information contained in one-dimensional continuous diffraction data is presented here. This analysis, based on the sampling theorem and the theory of entire functions, indicates that there is a limited but often rather large number of possible phase solutions to any given continuous intensity distribution. A refinement technique has been developed which allows phase solutions to be found that are consistent with the diffraction data and with other physical and chemical data. In favourable cases, when diffraction data is used in coordination with other kinds of data, there can be enough information in a diffraction pattern to identify a unique structural solution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889881009060
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  • 16
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    The small-angle neutron scattering spectrometer at the University of Missouri research reactor (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 370-382 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A small-angle neutron scattering (SANS) spectrometer has been constructed at the University of Missouri Research Reactor Facility (MURR). The design of the MURR–SANS is unusual in that the size of the reactor containment building constrains the flight path to be vertical. This is achieved by Bragg scattering upward through 90° from a set of slightly misaligned pyrolytic graphite crystals to provide a neutron beam at 4.75 Å with a wavelength spread of approximately 4.1%. The beam incident on the sample is defined by two matched variable apertures located either 3.0 or 4.5 m apart. The evacuated scattered flight path is designed with removable extensions to match the primary flight path in length. The instrument has an automatic sample handling capability provided by its own dedicated PDP 11/03 computer. The detector is a large assembly of commercially available linear 3He detectors as an economic alternative to a crossed-wire two-dimensional multi-detector. An array of 43 position-sensitive proportional counters, 24 in (609.6 mm) long and 0.5 in (12.7 mm) in diameter, using charge division gives a spatial resolution of 5 x 12.7 mm. The area-averaged detector efficiency is about 84% at a wavelength of 4.75 Å. The range of scattering vectors that can be measured is 0.005 〈 Q〈 0.15 Å−1. The instrument is well suited to a wide variety of experiments on specimens having characteristic dimensions between 20 and 500 Å. MURR–SANS is designed as a user-oriented facility which provides both reasonable resolution and intensity on sample at a modest cost, and forms part of a neutron scattering center.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889881009631
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  • 17
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    A study of the ordered structures of the Au–Mn system by high-voltage–high-resolution electron microscopy. II. Two-dimensional antiphase structures based on the DO22 structure (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 392-400 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Two-dimensional antiphase domain structures existing in the composition range 20–23 at.% Mn were investigated by a high-resolution structure-imaging technique with a 1 MV electron microscope. The structures are based on the DO22 structure and consist of parallelogram-shaped domains containing 4 × 3 columns of Mn atoms and lozenge-shaped domains with 4 × 4 and 3 × 3 columns, and the domains are separated by two-dimensional antiphase boundaries parallel to the ({\bar 2}40) and (240) planes of the fundamental face-centred structure. The configuration of the domains changes delicately with a slight change of composition or annealing temperature, and the symmetry of the structure is lowered below about 670 K. The ideal structure models have compositions of about 22.7 at.% Mn. The images of about half of the specimen area of the 22.6 at.% Mn alloy annealed at 570 K do not correspond to these new structures, but bear a resemblance to the image expected from the two-dimensional antiphase structure proposed by Watanabe [J. Phys. Soc. Jpn (1960), 15, 1030–1040] for Au3Mn, which is based on the L12 structure and has boundaries parallel to the (100) and (010) planes.
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    URL: http://dx.doi.org/10.1107/S0021889881009667
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  • 18
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    Comparison of two numerical methods for the integration of the Takagi–Taupin equations (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 432-436 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Two methods for the numerical resolution of the Takagi-Taupin equations are compared. It is shown that for a small integration step Taupin's [Acta Cryst. (1967), 23, 25–35] extension to two dimensions of the one-dimensional Runge–Kutta third-order method is more accurate than the algorithm of Authier, Malgrange & Tournarie [Acta Cryst. (1968), A24, 126–136] but, for a given precision, Authier, Malgrange & Tournarie's method is faster than Taupin's so the former will usually be preferred for numerical calculation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889881009709
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  • 19
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    Dependence of cooling rate of SAXS spectra from a B2O3–PbO–Al2O3 glass (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 444-446 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The phase separation of an 80% B2O3–15% PbO–5% Al2O3 (weight %) glass after splat-cooling was studied by small-angle X-ray scattering. The wavenumber which receives maximal amplification and the scattering intensity corresponding to this wavenumber were determined as a function of the cooling rate of the glass. The experimental results qualitatively agree with the main features of previous calculations based on the linear theory of spinodal decomposition, but no quantitative agreement is obtained.
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    URL: http://dx.doi.org/10.1107/S0021889881009734
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  • 20
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    Phase assignment to diffraction patterns based on the analytic properties of scattered fields applied to the structure of nerve myelin (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 455-461 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An analysis of published X-ray diffraction data from nerve myelin is given based on the properties of analytic functions. Functions defined by a finite Fourier transform may be described by their distribution of zeros. This description allows a phase function to be determined from real data, which is unique in principle. A solution to the phase assignment is given and compared with corresponding published solutions derived by other methods. The strong measure of agreement for the phases of the first nine diffraction orders, and the stability of this agreement against the efforts of experimental error, leads to the conclusion that these phases are probably correct.
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    URL: http://dx.doi.org/10.1107/S002188988100976X
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  • 21
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    Crystal data for [2.1.2.1]paracyclophan C30H28 (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 465-465 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The powder data for [2.1.2.1]paracyclophan is reported. This compound is monoclinic with a = 21.44 (4), b = 17.22 (6), c = 9.70 (4) Å, γ = 141.30 (3)°, Z = 4.
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    URL: http://dx.doi.org/10.1107/S0021889881009795
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  • 22
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    Report of Executive Committee for 1980 (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 491-491 
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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/S002188988100993X
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  • 23
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    A simple procedure for fitting a backgound to a certain class of measured spectra (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 226-229 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A numerical procedure using orthogonal polynomials is used for extracting the background in measured spectra. An X-ray spectrum obtained with the energy-dispersive method is considered as an example.
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    URL: http://dx.doi.org/10.1107/S0021889881009242
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  • 24
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    Refraction corrections to the diffractometer angles of centered reflections from extended-face single crystals (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 247-252 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The effect of refraction on the observed diffractometer angles θr, ωr and χr of a centered reflection is discussed for general asymmetric reflection from a finitely absorbing extended-face crystal. Formulae are presented for θr, ωr and χr for symmetric reflection and for θr and ωr for the two extreme positions of asymmetric reflection in terms of the angles calculated assuming that refraction can be neglected.
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    URL: http://dx.doi.org/10.1107/S0021889881009291
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  • 25
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    Complete determination of subgrain misorientation by an X-ray topographic method (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 265-269 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A modification of the Berg-Barrett X-ray topographic method was developed which enables measurement of all three misorientation parameters of a general subgrain boundary. The described method is based on the evaluation of three topographs of a single, arbitrarily oriented crystal surface taken by symmetric zero-layer reflections. In practical tests performed on an as-grown Fe–3 Wt% Si single crystal, relative accuracy of 10% and angular sensitivity better than 1′ were achieved.
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    An interactive graphics system for comparing the model building of macromolecules (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 274-279 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: An interactive graphics program is described for use with the Evans & Sutherland Picture System 2 which is suitable for the comparison and refinement of protein structures. Several protein molecules and electron density maps can be viewed simultaneously, while great flexibility exists in creating, modifying and manipulating the picture on the screen. As the program is file oriented, it can be run on a small computer system with only 32 K memory.
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    Anomalous thermal expansion of silver gallium telluride (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 281-284 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A precise X-ray determination of the lattice parameters of silver gallium telluride, AgGaTe2, has been made in the temperature range 301 to 667 K with a Unicam 190 mm high-temperature powder camera. The data have been used to evaluate the coefficients of thermal expansion, α⊥ and α\parallel, at various temperatures. It has been observed that the `c' parameter decreases while the `a' parameter increases with increasing temperature as in the case of AgGaSe2 and AgGaS2, which also have a chalcopyrite-type structure. The magnitudes of both α⊥ and α\parallel increase non-linearly with increasing temperature.
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    X-ray extinction contrast in deformed single crystals (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 285-290 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Berg–Barrett topography gives information on large-scale dislocation distribution in deformed single crystals. The Burgers vectors are determined by disappearance of the dark `extinction contrast'. This contrast cannot be extinguished by any single diffracting condition when different types of non-coplanar Burgers vectors are present simultaneously; complementary information by electron transmission microscopy agrees well with this inference. These general remarks are illustrated by some examples on deformed single crystals of α-Al2O3, (Al2O3)1.8MgO, NaCl and Cu2O.
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    Diffraction by layer structures containing different kinds of layers and stacking faults (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 300-304 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A description is given of a mathematical formalism which allows the study of diffraction by stacks which contain, simultaneously or not, (i) layers of different kinds, (ii) different translations or rotations between layers and (iii) different thicknesses. The formalism allows the calculation of intensities for all the hkl reflections or (h,k) reciprocal rods, and not just the 00l reflections. It accounts for an Sth-neighbour interaction (S≥1).
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    A pilot study of the use and unfocused monochromatic radiation from a storage ring in powder diffraction (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 315-320 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The results of a trial powder diffraction experiment on the ADONE storage ring at the Frascati National Laboratories (Italy) are described. A (220) channel-cut Si crystal was used to provide a monochromatic beam and it was demonstrated that Debye–Scherrer photographs could be obtained in several hours. It was also shown that very high resolution can be obtained simply by increasing the camera dimensions. Finally, it is shown that with the higher fluxes of the SRS at the Daresbury Laboratory (England) very fast exposures will be possible without the need for focusing.
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    Modulated structure of iron–carbon martensite studied by electron microscopy and diffraction (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 329-336 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Satellite spots appear around every fundamental spot in electron diffraction patterns of iron-carbon martensite (α′) tempered in a temperature range from 273 to 363 K. High-resolution electron microscopic observations show that they are due to the formation of a modulated structure, in which interstitial carbon atom clusters smaller than 10 Å are distributed randomly in a plane nearly parallel to (102)α′, with inter-cluster distance of 10–20 Å and such carbon-rich planar regions are spaced periodically with intervals of 10–20 Å, depending on the carbon content of the martensite. A structure analysis was made by measuring the satellite spot intensity of the electron diffraction patterns, and the displacements of atoms from their average positions in martensite were determined. The result supports the above cluster model for the modulated structure.
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    Crystal data for the double oxides MSbO4 (M=Cr, Fe) (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 348-349 
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    Notes: MSbO4, (M = Cr, Fe) are tetragonal, rutile-type compounds, P42/mnm (No. 136); Z = 1. M and Sb are randomly distributed in 2(a) positions and O in 4(f). For CrSbO4, Dm = 5.31, Dx = 5.35 Mg m−1, a = 4.5899 (2), c = 3.0525 (2) Å, U = 64.307 (8) Å3, x = 0.318, R = 4.6; Cr and Sb are coordinated with two O atoms at 2.064 and four O atoms at 1.930 Å.
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    The fabrication of a dual-element X-ray divergent-beam target (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 352-353 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    World Directory of Crystallographers, Sixth Edition (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 354-354 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Laser crystals edited by A. A. Kaminskii (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 355-356 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Crystal data for the oxidation product of bis(2,2'-bipyridyl)copper(I) perchlorate in nitroalkanes (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 475-477 
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    Notes: Single crystals of [Cu(bpy)2NO2]ClO4, [Cu(C10H8N2)2NO2]ClO4, C20H16CuN5O2.ClO4, with space group P21/c, were grown from the reacting mixture of bis(2,2′-bipyridyl)copper(I) perchlorate with molecular oxygen in nitroalkanes. The unit-cell parameters are a = 10.83 (2), b = 12.51 (1), c = 17.04 (1) Å, β = 112.0 (2)°, Z = 4, Dm = 1.62 (1) Mg m−3.
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    Crystal data for the decavanadates of 2,4-, 3,4-, and 3,5- dimethylpyridine and 2,4,6-trimethylpyridine (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 472-473 
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    Notes: Indexed powder patterns of four monoclinic compounds of general formula (BH)3H3V10O28 .xH2O, where x = 1-2.5 and B = 2,4-dimethylpyridine (J8), (C7H10N)3H3V10O28.1.0H2O, 3,4-dimethylpyridine (J10), (C7H10N)3H3V10O28.1.0H2O, 3,5-dimethylpyridine (J11), (C7H10N)3H3V10O28.2.5H2O, and 2,4,6-trimethylpyridine (J12), (C8H12N)3H3V10O28.1.0H2O are given. The cell dimensions of the unit cells with two molecules are: J8 a = 18.360 (2), b = 10.438 (2), c = 13.503 (2) Å, β = 95.99 (1)°; J10 a = 12.538 (3), b = 13.634 (5), c = 16.662 (5) Å, β = 111.82 (2)°; J11 a = 19.483 (5), b = 10.711 (2), c = 13.020 (4) Å, β = 101.52 (2)°; J12 a = 12.776 (3), b = 22.470 (4), c = 11.790 (3) Å, β = 91.54 (1)°.
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    The XIIth Congress of the IUCr, Ottawa, August 1981. An informal report (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 487-489 
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    Crystallographers (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 490-490 
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    Notes and News (1981)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 14 (1981), S. 491-492 
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    Structure of crystalline polymers edited by I. H. Hall (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 53-54 
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    Dry etching for microelectronics edited by R. A. Powell (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 54-54 
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    Molecular beam epitaxy of III-V compounds: a comprehensive bibliography, 1958-1983 edited by K. Ploog (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 54-54 
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    Relationship between counting modes, absolute noise term and the errors of structure functions in the interpretation of small-angle X-ray scattering data (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 55-60 
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    Notes: The requirements imposed on the magnitude of the noise in a scattering curve in order to minimize the corresponding error in the structure functions are estimated for a given value of the time T in which the scattering curve is recorded. Typical small-angle X-ray scattering (SAXS) curves have been used to check how these conditions are fulfilled when different counting modes are applied for the measurement. It is shown that fixed-time counting is the most practical technique and produces error bands in the structure functions with magnitudes close to the smallest values attainable in SAXS investigations.
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    Incoherent scattering corrections for forward scattering of neutrons by aqueous buffers. Temperature dependence and influence of absorbing salts (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 61-64 
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    Notes: Following the procedure suggested by May, Ibel & Haas [J. Appl. Cryst. (1982), 15, 15–19] for the correlation of transmission data with the level of neutrons scattered incoherently into the full solid angle 4π measurements have been made of the transmission and incoherent scattering intensities of aqueous buffers of different H2O/D2O ratios at temperatures between 280 and 343 K. That it is possible to extend the proposed calibration procedure to absorbing-ions-containing buffers is also shown.
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    The inverse contrast variation in small-angle neutron scattering: a sensitive technique for the evaluation of lipid phase diagrams (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 65-70 
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    Notes: Small-angle neutron scattering experiments have been performed with aqueous dispersions of binary lipid mixtures. One component was protonated, the other was partly deuterated. By varying the mole fraction of the deuterated species the mean scattering-length density of the lipid lamellas and hence the contrast between liposomes and the solvent was changed. It is shown that this inverse contrast variation has the advantage of (i) a simpler data analysis, (ii) an increased resolution of homogeneous and heterogenous lipid distributions and (iii) a considerably increased sensitivity for the evaluation of phase diagrams in segregated lipid mixtures. Phase boundaries can now be determined to an accuracy of better than 1 mol%.
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    Borrmann effect for alignment of a four-circle diffractometer (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 71-74 
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    Notes: A very simple method is described to align accurately any full four-circle diffractometer with respect to the incident beam. This method relies on anomalous transmission measurements. It has been found that the centroids of the Ge 220 anomalous transmission intensity distributions measured at the four main positions of the χ circle, that is 0, 90, 180, and 270°, not only provide an accurate determination of the reference angles for ω and φ, but also provide an accurate method to align the χ circle with respect to the direction of the incident beam. This procedure promises to be even more helpful for diffractometers installed at synchrotron radiation laboratories than for in-house installations.
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    ABSORB: An absorption correction program for crystals enclosed in capillaries with trapped mother liquor (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 75-79 
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    Notes: A computer program to calculate the contributions of crystal, capillary and a simple model of mother liquor to the overall absorption of X-rays has been written. It is based on the Gaussian quadrature method of integration; the crystal is described by the polyhedral faces bounding it, the capillary by its diameter, thickness and orientation with respect to the diffractometer axes and the mother liquor by the crystal faces that trap it between crystal and inner capillary wall. The program is written in Fortran for a VAX 11/780 computer and incorporates tables of mass absorption coefficients for silver, molybdenum and copper radiations for easy calculation of linear absorption coefficients.
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    Semiquantitative X-ray diffraction method for phase analysis using additions of a foreign component (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 80-84 
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    Notes: A method is described for semiquantitative X-ray diffraction phase analysis, which involves the addition to the investigated multicomponent system of known large (about 80–95%) amounts of a crystalline substance originally not contained in the system. This results in a decrease of the diffraction line intensities of the components to be measured to small but detectable values. The weight fraction of a component is related to the added fraction of the doping substance and to the fraction of that component remaining in the doped sample. The method is very simple and yields the weight fractions of the major components in the system with a typical error of a few percent. The weight fractions of the minor components cannot be determined with fair accuracy in this way. The method is appropriate in cases where only a small amount of the investigated system is available. Optimum conditions to attain maximum accuracy of the method are discussed.
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    The use of an array processor for the simulation of X-ray topographs (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 85-92 
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    Notes: The use of a varying-step algorithm now allows the simulation of traverse topographs and of section topographs taking into account the real width of the incident beam. However, computation time remains a critical factor in practical use. With an array processor it is possible to decrease the computation time significantly. It is shown that pictures of good quality may be obtained in a reasonable time using local facilities. The influence of various parameters on the accuracy of the simulations is discussed. It is demonstrated that local machines can be more useful, in crystallography, than giant computers often difficult to reach through the network of communications.
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    In situ alignment procedure for X-ray topography (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 106-109 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A simple method for in situ alignment of samples in a double-crystal X-ray topography system is described. This method permits a specific crystallographic axis to be made coincident with the sample rotation axis used to set the Bragg angle. Surface reflections from approximately orthogonal crystallographic planes are required and tables of such planes suitable for alignment of cubic crystals are given. This procedure allows rapid setup for the other accessible surface reflection or transmission topographs.
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    Detectability of two overlapping Pearson VII peaks in simulated X-ray diffraction patterns (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 114-119 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: This article presents mathematical methods for calculating the shoulder limit and detection limit for two merging Pearson VII functions. Results are given for the particular case of the modified Lorentzian (n = 2). The modified Marquardt algorithm of the data reduction program used by the authors is briefly discussed. Synthetic diffraction patterns are used to determine a practical detection limit for this program that compares favourably with the theoretical detection limit.
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    Large-angle convergent-beam electron diffraction; a simple technique for the study of modulated structures with application to V2D (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 110-113 
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    Notes: With a highly convergent electron beam entering a small crystal area, the Bragg condition may be fulfilled simultaneously for many diffraction orders along a reciprocal-lattice direction, and reflections with (sin θ)/λ 〉 2 Å−1 are accessible. Considerations based on the dynamical theory of electron diffraction suggest that for Bragg reflections with (sin θ)/λ 〉 1 Å−1, 100 keV electrons can be treated quasi-kinematically when the crystal thickness is less than 1000 Å, and this is supported by experiments. This simple approach has been used to determine the D-induced static displacement modulation δ of V along the a axis (monoclinic indexing) in the β phase of V2D. From visual inspection of the Bragg intensities for large diffraction orders, up to (sin θ)/λ = 2.35 Å−1, it is concluded that δ = 0.070 (5) Å.
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    A two-crystal X-ray interferometer from different pieces of silicon material (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 120-122 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: It is shown that an X-ray interferometer consisting of two crystals cut from different pieces of silicon material can be successfully operated. The dependence of the visibility of the interference pattern on different thicknesses of beam splitter and analyzer is investigated.
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    Experimental and computer simulation study of the variation with depth of the X-ray section topograph images of a dislocation (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 93-105 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A systematic study of the variations of the contrast of a dislocation in silicon on section topographs with the depth of the line was performed both experimentally and with computer simulations. Mo Kα1 radiation and 33{\bar 3} and {\bar 3}{\bar 3}3 symmetric reflections were used. The crystal thickness was 440 μm so that the value of μt was 0.64. The influence of the orientation of the dislocation was studied for values of the angle between the line and its Burgers vector ranging between 60 and 90° in the glide plane. It was observed that when the dislocation lies close to the entrance surface, whatever its orientation, its image is centred around the trace of the plane of incidence passing through the intersection of the dislocation with the direct beam while when the dislocation lies close to the exit surface its image is centred around the projection of the dislocation on the section pattern. The variation of the orientation of the image for intermediate depths of the dislocation is interpreted by means of the geometrical construction of the dynamical image. The values of the orientation of the image calculated according to this simple model are in good agreement with those measured on both experimental and simulated topographs. The same geometrical model enables the difference in the relative positions of the direct and dynamic images of stereo pairs to be explained. A new feature was observed in the simulated images and several of the experimental ones, namely a concentration of intensity along the projection of the dislocation in the reflected direction. Slit width was taken into account in the simulations for a better fit with experimental topographs but not polarization, which was taken to be normal to the plane of incidence. Because of the small value of the crystal thickness and of μt, the variation of the contrast with the Burgers vector is very small, making its determination very difficult.
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    Electro-optical and magneto-optical properties of liquid crystals by L. M. Blinov (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 130-130 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    Computer program for the evaluation of radial distribution functions in Rayleigh scattering of Mössbauer radiation experiments (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 122-125 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The Rayleigh scattering of Mössbauer radiation has recently been applied to the study of disordered macromolecular systems. A general program has been developed for the analysis of the scattering intensities obtained with this technique. The methodology, which follows the line of the X-ray analysis of disordered systems, has been improved and it can provide information on the static and dynamic structures from the Fourier transform of the total and elastic scattering intensities. A flow-chart of the whole program with its main features and the organization of input-output are also described.
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    Computer simulation of convergent-beam electron diffraction patterns from bicrystals (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 126-130 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A computer program for simulating convergent-beam electron diffraction patterns from single crystals and bicrystals is described. The program is based on the dynamical theory of electron diffraction, and the intensity of a convergent-beam disc is constructed from the individual intensities of a number of plane waves incident on the specimen. For the bicrystal case, this program allows the influence of parameters such as the location of the boundary plane and a rigid translation at the boundary to be investigated. These effects are discussed for a horizontal (111) twin boundary in silicon.
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    Multiple scattering in neutron polarization analysis experiments (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 131-134 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A simple analytic method to correct the experimentally observed spin-flip and non-spin-flip scattering cross sections in neutron polarization analysis experiments for the effects of multiple scattering is presented. From known parameters of the constituent elements of a specimen and from the measured experimental cross sections the single scattering cross sections can readily be determined. This is particularly useful in situations where the scattering is isotropic or exhibits only slight angular dependence.
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    An experimental test of a double-crystal monochromator for thermal neutrons based on two bend silicon crystals (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 135-140 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Reflecting properties of a double-crystal (DC) monochromator consisting of two elastically bent perfect silicon crystals in the parallel non-dispersive (1, −1) setting were experimentally treated. Using an unconventional fully asymmetric geometry, the effective mosaicity may be significantly enhanced up to the value of about 10−2 rad. Test experiments were performed on the 111 and 400 reflections for wavelengths of 0.2 nm and 0.157 nm, respectively. The experimental results obtained are found to be in good agreement with the theoretical predictions published in a previous paper [Mikula, Kulda, Vrána & Chalupa (1984). J. Appl. Cryst. 17, 189–195].
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    Neutron powder diffraction studies of two uranium–0.75 wt% titanium alloys (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 141-144 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Crystallographic properties of depleted uranium alloys (0.75 wt% Ti) with two different heat treatments were studied by neutron powder diffraction methods. The crystal structures are essentially the same as that of pure α-uranium metal, but with somewhat different unit-cell dimensions. The super-saturated Ti impurity in the quenched sample is primarily substitutional. Diffraction lines of the quenched uranium alloy showed a clear strain broadening. The r.m.s. strain obtained from the broadening was 0.0019.
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    High-pressure single-crystal neutron diffraction (to 20 kbar) using a pulsed source: preliminary investigation of Tl3PSe4 (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 145-149 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A new technique is described for performing high-pressure single-crystal neutron diffraction [up to 20 kbar (2 GPa) at room temperature], using a BeCu pressure cell, an area detector and the Los Alamos National Laboratory pulsed neutron source. Success of this method depends on the increase in information available with a multi-wavelength pulse neutron source, a novel orientation of a cylindrically symmetric pressure cell with its axis coincident with the neutron beam and a specific crystal orientation within the pressure cell. Bragg scattering from the pressure cell is avoided and background for a given 2θ is constant. For a crystal of orthorhombic or higher symmetry oriented with the incident beam passing midway between the major lattice vectors, it will be possible to refine a complete three-dimensional structure with data collected from only one pressure loading. Preliminary investigations of Tl3PSe4 lattice parameters (space group Pcmn) at 15(1)kbar yielded linear compressibilities (× 1000 in kbar−1) of Ka = 1.05(8), Kb = 1.50(10), Kc = 1.20(8). The anisotropic compressibility is explained by examination of the ambient-pressure room-temperature structure.
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    X-ray powder diffractometric procedure for lattice parameter determination for long-chain molecules (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 150-155 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An X-ray powder diffractometric procedure has been developed to determine the lattice parameters of long-chain hydrocarbons and mixtures thereof. Useful information was limited to low diffraction angles owing to the large size of the unit cell. Intensities were measured in the reflection mode for thick samples with low absorption. Centroids of the diffraction profiles were corrected for axial beam divergence, sample flatness, displacement and transparency and goniometer scale zero position. An internal Si standard was mixed with the sample to determine the displacement of the sample surface from the goniometer axis. The values of a, b and c for the orthorhombic structures n-tricosane (n-C23H48) are 4.965(3), 7.462(4) and 62.12(2) Å and for n-pentacosane (n-C25H52) are 4.964(3), 7.450(4) and 67.21(2) Å. The values agree well with earlier single-crystal studies except for c for which a larger value is reported in the earlier work, probably due to sample impurity.
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    Lattice paramters of solid solutions of long-chain n-alkanes (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 156-158 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Crystal lattice parameters of mixtures of the normal alkanes n-C23H48 and n-C25H52 have been determined by X-ray powder diffractometry. The c-axis length increases nearly monotonically with increasing C25H52 content, a and b are larger for the mixtures than for the pure substances with maximum values at 15% n-C25H52. The small but significant increases in a of 0.6% and b of 0.9% have not been previously reported.
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    An interactive program for crystal orientation and martensitic transformation investigations: COATI (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 159-164 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An interactive program for comparison of experimental with theoretical martensitic transformation data and for orientation determination from Laue and zero-layer reciprocal-lattice photographs is described. The program can generate orthographic, gnomonic, Laue and zero-layer reciprocal-lattice projections of lattice vectors, circles and latitude-longitude nets. A utility for habit-plane calculation from surface trace data and its diagrammatical representation is provided. Drawings before and after transformation can be superimposed. Output from program MRTNST [Ledbetter & Wayman (1971). Mater. Sci. Eng. 7, 151–157] (altered to handle triclinic lattices) can be read directly by COATI, which also facilitates the graphical method of martensitic calculations. A lucid command language allows easy manipulation of previously complex procedures.
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    A group refinement procedure in protein crystallography using Fourier transforms (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 165-169 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A rigid-body refinement method and program for crystallography of macromolecules is described. Orientational and translational parameters are refined by fitting the molecular Fourier transforms to the observed structure-factor amplitudes. The range of convergence of the method has been tested on four examples with known crystal structure: PTI, chymotrypsinogen and two forms of α1 anti-trypsin. It was successfully applied in the structure solution of two unknown crystal structures: a third form of α1 anti-trypsin and C-phycocyanin.
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    A time-resolved neutron powder diffraction investigation of the hydration of CaSO4.1/2D2O and of the dehydration of CaSO4.2D2O (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 170-172 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A chemical reaction, the hydration of CaSO4.½D2O, was followed in real time in an on-line neutron diffraction experiment at different temperatures. The results of the reactions are presented as diagrams showing the evolution of the intensities of CaSO4.2D2O in real time. The hydration passes through the formation of a gel interphase. The dehydration of CaSO4.2D2O was followed in the same way at temperatures up to 420 K.
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    Peak shape variation in fixed-wavelength neutron powder diffraction and its effect on structural parameters obtained by Rietveld analysis (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 173-180 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Analyses of high-resolution neutron powder diffraction data, using both the Pearson VII and pseudo-Voigt peak shape functions, have revealed a range of peak shapes from essentially Gaussian to Lorentzian and beyond. Moreover, the refinements show that the Lorentzian character of the peaks in each pattern increases with increasing diffraction angle. Both kinds of shape change are associated with varying relative contributions to the peak profiles of the instrumental resolution, isotropic crystallite strain and crystallite size effects. Rietveld analysis of powder data with the standard Gaussian form when the peaks have significant Lorentzian character has little effect on atomic positional parameters, but it leads to an overestimation of the thermal vibration coefficients and higher least-squares residuals.
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    Determination of anomalous scattering factors for zinc and silver in Al–Zn–Ag alloys (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 181-183 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The anomalous scattering factors of zinc and silver in samples of Al-rich Al–Zn–Ag have been measured near their K-absorption edges. EXAFS spectra obtained from the Stanford Synchrotron Radiation Laboratory were converted to the imaginary part of the atomic scattering factor f′′ using the optical theorem. With a knowledge of f′′(E), f′, the real part of the atomic scattering factor, was determined from the Kramers–Kronig dispersion relation.
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    A micro-computer program to detect higher lattice symmetry (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 183-184 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: From a given initial unit cell the program generates new lattices that are distributed among crystal systems by a purely metrical criterion and sorted according to an empirical figure of merit. For each solution the output contains the new cell parameters along with the corresponding transformation matrix to be applied to the initial unit cell.
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    Crystallographers (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 188-189 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    New Commercial Products Section (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 190-190 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    Treatment of intermolecular contacts in the restrained refinement program of Hendrickson & Konnert (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 185-188 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The restrained reciprocal-space least-squares refinement program of Hendrickson & Konnert [Computing in Crystallography, edited by R. Diamond, S. Ramaseshan & K. Venkatesan, pp. 13.01–13.25. (1980). Bangalore: Indian Academy of Sciences] has been modified to include non-bonded and/or hydrogen-bonded contacts between molecules related by symmetry operations and/or unit-cell translations. The modified program has been tested on an inhibited form of aspartate aminotransferase, which is an α2 dimeric enzyme with a crystallographic twofold axis relating the subunits. A number of heretofore unseen close contacts between atoms of separate subunits were located and correctly dealt with by the modified program.
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    Guidelines for Computer Program Abstracts (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 189-190 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Deformation of ceramic materials II (Materials Science Research 18) edited by R. E. Tressler and R. C. Bradt (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 190-190 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Calculation of intensity distribution in the case of oblique texture electron diffraction (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 191-196 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A new method is described to determine accurately the intensities of reflexions in the case of oblique texture electron diffraction. The method is based on a comparison between experimental values of intensities and those calculated with a formalism that takes into account the orientation function of the particles. It allows the problems that arise from frequent overlapping of reflexions to be surmounted. A concrete example of the application of this method is given the structure refinement of a mica with muscovite–phengite composition.
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    Electron optical study of rutile (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 197-204 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Convergent-beam electron diffraction has been used to confirm the accepted space group of rutile (TiO2) and to study in detail the dependence of the intensity of the space-group-forbidden reflections on crystal thickness and orientation. The observations are shown to be in detailed agreement with computer-simulated patterns calculated using the standard structural parameters. The diffraction results provide a basis for understanding the high-resolution electron-microscope images of rutile crystals oriented close to the [001] zone in which the effects of the space-group-forbidden reflections are important. It is concluded that satisfactory agreement exists between experimental and calculated images provided that allowance is made for uncertainty in the orientation of the crystal.
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    LASIP: a liquid and amorphous structure investigation package (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 214-218 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A new integrated device for the structural study of liquid or amorphous compounds is described. The X-ray scattering pattern produced by the sample is quickly recorded by a micro-computer-controlled goniometer with position-sensitive detection. Interactive software allows both experimental data processing and simulation from structural models.
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    Particle size distribution from small-angle X-ray scattering data (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 205-213 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: An improved transform technique has been developed [Gerber (1983). Thesis, Wilhelm-Pieck-University Rostock, German Democratic Republic] for calculating the particle size distribution N(R) for spherical particles with radii R from small-angle X-ray scattering data. This method permits N(R) to be calculated from analytical expressions that were derived for point collimation and for infinitely long slit collimation. A special procedure has been introduced in order to reduce termination errors. The technique described and those developed by Schmidt [Brill, Weil & Schmidt (1968). J. Colloid Interface Sci. 27, 479–492], Vonk [J. Appl. Cryst. (1976), 9, 433–440] and Glatter [J. Appl. Cryst. (1980), 13, 7–11] were used for calculating particle size distributions from theoretical scattering curves and from an experimental scattering curve of suspended SiO2 particles (Ludox). The results obtained by the different techniques were compared, and reasonable results are given by all methods employed. The accuracy of the size distributions calculated by the improved method is somewhat higher than that obtained by Schmidt's transform technique. With Glatter's procedure, the deviations from the exact distributions are comparable to those from this improved transform technique, but the use of Glatter's program requires a large computer, whereas the new method has the advantage of being suitable for a small computer. Vonk's program also requires a large computer, and the deviations obtained are larger than those produced by other methods. The experimental scattering curve of the Ludox sample was also evaluated by assuming a log-normal distribution for the particles. The parameters μ and σ of this function were determined from a set of small-angle X-ray scattering structural parameters. The resulting log-normal distribution is significantly different from the size distribution calculated by our method.
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    The structural chirality and optical activity of α-LiIO3 (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 237-240 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: It is shown by anomalous X-ray scattering that the absolute configuration of LiIO3, originally determined by Li Yin-yuan, Fan Hai-fu & Chia Shou-chuan [Sci. Sin. (1973), 16, 130–135], is incorrect, in accordance with the prediction of Glazer & Stadnicka [(1985). Submitted to J. Appl. Cryst.]. Measurements of the optical rotatory dispersion are also reported.
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    Parameterizations of scattering intensities and values of the angularities and of the interphase surfaces for three-component amorphous samples (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 219-229 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Different functional parameterizations of the radiation intensity scattered by an N-component amorphous sample are considered. Each parameterization is such that (i) it depends only on the areas and on the angularities of the samples' interphase surfaces, (ii) it fulfils all the known physical constraints and (iii) it yields a rather simple algebraic expression both for the correlation function and for the scattered intensity. The parameterizations have been used for analysing the scattering data relevant to some three-component catalysts. Provided the volume fraction of the metal is not very small, the best fit yields satisfactory results only for some of the considered parameterizations. In this way, the determination of both the areas and the angularities of catalysts appears possible.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010184
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    A comparison of the merits of isotopic substitution in neutron small-angle scattering and anomalous X-ray scattering for the evaluation of partial structure functions in a ternary alloy (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 230-236 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Solute partitioning during decomposition of a ternary alloy may be evaluated through the inversion of a system of linear equations, obtained by performing at least three independent small-angle scattering experiments. The merits of neutron scattering (with isotopic contrast) and of anomalous X-ray scattering (near the absorption edges) are compared. It appears that neutron scattering, although having good contrast, is not suited to these studies since slight structural differences between the three samples may lead to erroneous results. On the other hand, the use of the same sample in anomalous scattering avoids this problem, but with the drawback of a more ill-conditioned system. Nevertheless, the possibility of performing more than three anomalous experiments may improve the results and a new analysis of data is proposed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010196
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  • 83
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    Some geometrical problems related to the rotation camera. I. X-ray diffraction pattern generation (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 253-257 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An algorithm for a safe generation of the table of expected reflections in the Arndt–Wonnacott rotation camera is given. It relies upon classic quadratic matrix algebra. Some mathematical theorems are recalled. This algorithm is part of a series of programs developed at Orsay for the treatment of rotation-camera photographs.
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  • 84
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    Lissage d'un profil de raie de diffraction pour analyse de Fourier (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 248-252 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The fast Fourier transform algorithm commonly used for line profile analysis requires a list of values of the diffracted intensity with constant sinθ step; raw data are usually obtained at constant 2θ step; to interpolate between the measured values an analytic expression of the profile function is very useful. Statistical estimation is used to fit an analytic function to data; the only assumption made is the continuity of this function and no critical initialization is needed. Three different expressions are used: a Fourier sum for the peak and two polynomials of a suitable variable for the tails; the algorithm provides continuity for the function and its first derivative. Simulated examples using a Lorentzian and a Gaussian function are given and several criteria of goodness of fit are examined. The program runs on a PDP 11/03 Digital computer with only 45 kbytes available memory.
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  • 85
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    The model resolution function – a technique for estimating the quality of approximation of particles by models in small-angle X-ray or neutron scattering (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 241-247 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Although the quality of a structure model obtained from small-angle X-ray or neutron scattering curves for polymers can be determined qualitatively by comparing the isotropic scattering curve calculated for the model with the experimental scattering data for a solution of polymer molecules, other methods are needed for a more precise evaluation. A model resolution function has been defined to permit quantitative comparisons. With this function, the quality of the approximation can be assessed, and the structure resolution can be determined. An overinterpretation of scattering curves by use of complex but uniform-density models can thus be avoided. Furthermore, the value of the Porod volume calculated from the scattering data has been found to depend strongly on the interval in which the scattering data are recorded or selected for evaluation. The calculations with the atomic model curves showed that it is impossible to compute physically meaningful values of the hydration of the molecules from the Porod volume and the dry volume by use of extrapolated scattering curves with an insufficient resolution. The theory of the model resolution function and the interpretation of the Porod volume have been verified and tested with experimental scattering curves from solutions of RNA molecules.
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  • 86
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    XTAL: a program system for crystallographic calculations (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 263-263 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010251
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  • 87
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    STRUPLO84, a Fortran plot program for crystal structure illustrations in polyhedral representation (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 258-262 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: STRUPL084 is a Fortran plot program for drawing crystal structures in polyhedral or skeletal representation. All data are read in free format by standard Fortran routines. Atomic positions are also accepted in formats compatible with the input for the programs SHELX and ORFLS. The structure can be rotated by three rotation angles applied to the orthogonal axes. Instead of giving the rotation angles a view direction can be specified. The output includes a list of direct and orthogonal coordinates and tables with interatomic distances and angles. Atoms that were found to form coordination polyhedra are listed separately. The program is `user friendly' inasmuch as an acceptable plot can be achieved with minimum input by making use of the default options. Atoms not belonging to any polyhedra can be drawn as circles with specified radii.
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    Crystallographers (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 264-264 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 89
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    GENEV, GENSIN, GENTAN: phase determination within the XTAL system (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 263-264 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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  • 90
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    Industrial crystallization edited by Grootscholten Jancic P. A. M. (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 264-265 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 91
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    Industrial crystallization 84 edited by S. J. Jancic and E. J. de Jong (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 265-265 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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  • 92
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    Current topics in materials sceince. Vol. 10 edited by E. Kaldis (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 265-266 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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  • 93
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    X-ray diffraction by cathodically charged austenitic stainless steel (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 267-271 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The diffraction pattern of cathodically charged austenite consists of broad diffraction bands, often composed of more than one maximum and located close to the position of the regular diffraction peak of the f.c.c. austenitic lattice. The source of these bands was attributed to a nonuniform spatial distribution of hydrogen within the thin surface layer of the material. Calculated diffraction profiles are in good qualitative agreement with the observed profiles. Measurements of the shift of the centroid of the diffraction band were used to estimate the effective diffusion coefficient of hydrogen in austenite.
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  • 94
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    Parallel-beam geometry for single-crystal diffraction (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 272-274 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Reflection from a perfect crystal is used to produce a parallel beam of Kα1 radiation. The losses due to large distances, which are needed for elimination of the Kα2 component, are compensated by a totally reflecting guide tube. The measured flux of Kα1 from a Cu-target X-ray tube at 40 kV and 40 mA was 5 × 105 counts s−1 on an area of 0.5 mm2, when an Si(220) monochromator and a glass guide tube were used. It is estimated that 1 × 107 counts s−1 are available with a Ge(111) monochromator and a gold-plated guide tube. The angular resolution is about 0.1 mrad.
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    Growth defects in quartz druses, 〈a〉 pseudo-basal dislocations (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 275-278 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Growth defects were studied by X-ray topography in a succession of plates cut parallel to the basal planes of two quartz crystals from an Italian druse (Rocca dei Cristalli, Val Malenco, Italy). Growth bands, dislocations and precipitates are the dominant defects. Defect configurations, Burgers vectors and orientations of line defects were found to be similar in both crystals. Distinctive growth marks characterize the growth history of the druse: in particular, characterization was made of unreported dislocations with 〈a〉 Burgers vectors, whose line orientations deviate from the basal plane by an angle of about 10°. These dislocations, referred to here as pseudo-basal dislocations (p.b.d.), were found to be perpendicular to the x {51{\bar 6}1} faces.
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    Synchrotron X-radiation protein crystallography: CEA film absorption factor as a function of wavelength 0.3≤λ≤2Å (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 296-300 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The film absorption factors for CEA Reflex 25 X-ray film have been estimated by three different methods as a function of wavelength in the range 0.3 ≤ λ ≤ 2 Å. This wavelength range encompasses many absorption edges of interest in X-ray crystallography to optimize anomalous dispersion, those wavelengths used to reduce protein crystal absorption (λ ≤ 1 Å), and the spectral range utilized for protein crystal Laue diffraction at synchrotron radiation sources. The value of the film factor at a given λ is important to many protein structural projects.
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    URL: http://dx.doi.org/10.1107/S0021889885010354
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  • 97
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    Odd-order O.D.F. expansion coefficient determination. Case of diffraction strain measurements on cubic materials under macrostress loading (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 279-295 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Diffraction intensity pole figures are often used for the determination of orientation distribution function (o.d.f.) expansion coefficients. The intensity can be seen as a convolution of the o.d.f. times unity with respect to one rotation angle (about the direction of measurement). The `normal' polycrystalline diffraction experiment only yields the even-order o.d.f. coefficients. The experiment itself imposes a centre of inversion even upon non-centrosymmetric crystals. Crystals may exhibit a centre of inversion themselves. The hkl and {\bar h}{\bar k}{\bar l}contributions to the intensity are indistinguishable then owing to the centre of inversion. As a consequence, the odd-order coefficients cannot be determined. The mean value of a general physical property determined by means of diffraction can be taken as a convolution of the o.d.f. times the single-crystal value of the physical property with respect to the rotation angle mentioned before. The dependency of the physical property on the rotation angle leads to more information being extracted from the o.d.f. in the property's mean-value pole figure. Then, all o.d.f. coefficients may be present in the mean value, i.e. the measurement. Consequently, diffraction-line-shift strain pole figures exhibit even- and odd-order o.d.f. coefficients, present or induced centres of inversion notwithstanding. If the dependency of the single-crystal strain on the rotation angle is known no model of elastic polycrystal coupling is needed. However, this does not occur in practice. The present state of the art does not allow the Kröner model to be used for textured materials. In this paper the Reuss model is used. If the (applied) macrostresses are known, the o.d.f. coefficients can be obtained from the formulae presented.
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    Calculation of diffraction line profiles in the case of a major size effect: application to boehmite AlOOH (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 301-307 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A method allowing the calculation of the diffraction line profiles of a powder, whose crystallites are convex polyhedrons, is described. The decomposition of the crystallite volume into elementary prisms distinguishes three cases. The analytical expression of the results allows their derivation in the case of a linear size distribution. With instrumental broadening causes taken into account, an application of this method is given in restoring the whole X-ray diffraction pattern of samples of finely divided powders of boehmite, AlOOH.
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  • 99
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    Error analysis of a smeared SAXS curve of polystyrene in benzene (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 308-315 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An error analysis is performed for a slit-length-smeared SAXS curve of polystyrene in benzene. The desmearing and further calculations are done by indirect Fourier transformation. Four different functions are considered. The results are compared and the different error propagation properties of the chosen functions are discussed.
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    URL: http://dx.doi.org/10.1107/S0021889885010378
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  • 100
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    Programmed crystal growth on a diffractometer with focused heat radiation (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 316-319 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: To improve the growing of single crystals for structural analysis, especially those of low-melting-point materials, a new technique and the appropriate apparatus have been developed. The heat radiation of a halogen lamp of adjustable intensity is focused by a parabolic mirror on the sample capillary, which is mounted on a diffractometer and cooled by a gas stream at a controlled temperature. The focus can be moved along the length of the capillary in any direction, for horizontal or vertical miniature zone melting or Bridgman techniques. The heat source and the movable mirror are controlled by a microprocessor, which allows systematic and software-supported search and reproduction of suitable experimental growing conditions.
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    URL: http://dx.doi.org/10.1107/S002188988501038X
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