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  • American Institute of Physics  (75,625)
  • Copernicus
  • International Union of Crystallography (IUCr)
  • 1990-1994  (56,840)
  • 1975-1979  (33,333)
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  • 101
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 508-509 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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  • 102
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 509-510 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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  • 103
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 466-472 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The density-contrast method, commonly used in X-ray (and neutron) small-angle scattering studies of macromolecules in solution, can yield a wealth of information if; (a) the solute is monodisperse and the solution is ideal: (b) each macromolecule in solution has a volume associated with it inside of which the density distribution is independent of the density of the solvent. More specifically it has been pointed out that in this case an expression of the molecular weight can be obtained which does not involve the partial specific volume, provided that the X-ray experiments are performed on an absolute scale. On the other hand, it is well known that X-ray scattering experiments on an ideal solution of identical macromolecules can yield the molecular weight for any composition of the solvent, provided solute, solvent and partial specific volumes are defined and measured at constant chemical potential. Therefore a combination of X-ray scattering and densimetry experiments allows one to verify to what extent condition (b) holds true. Such a set of experiments has been performed on Rhesus monkey low-density serum lipoproteins, the solvent being water containing variable amounts of NaBr. It is concluded that in this case condition (b) is fulfilled. Moreover several important aspects of the analysis of the X-ray scattering curves can be verified.
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  • 104
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 479-482 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The theory of the technique currently in use for measuring distances between subunits in macromolecular aggregates by neutron small-angle scattering is outlined. It is shown that estimates for the radii of gyration of subunits within aggregates can be extracted from neutron distance data, in addition to the distances themselves. The current status of efforts to apply these methods to determine the structure of the E. coli ribosome is discussed.
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  • 105
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 8 (1975), S. 329-332 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Kyanite phases Al2SiO5 (I), Al2GeO5 (II) and Cr2GeO5 (III) were synthesized at 20 kb/1000°C (I, II) and at 1 atm/1150°C (III). Powder X-ray patterns for II and III are presented in comparison with that of I. Triclinic lattice constants are a0 = 7.127 (7.253, 7.422), b0 = 7.858 (8.011, 8.244), c0 = 5.570 (5.649, 5.815) Å, α = 89.99 (89.97, 90.58), β = 101.22 (101.23, 101.10), γ = 106.04 (106.05, 106.01)°, and V0 = 293.6 (308.9, 339.9) Å3 for the kyanite phases I (II, III, respectively). Infrared absorption spectra of I (II, III) were measured between 1400 and 200 cm−1. Band shifts produced by the isomorphous substitutions allow tentative band assignments of the Al2SiO5-kyanite spectrum: 1032, 1009, 940 cm−1 ν3 (SiO4); 898 cm−1 ν1 (SiO4); 720, 438 cm−1 ν4, ν2 (SiO4) ?; banes between 674 and 505 cm−1 and at 467 cm−1 are mainly due to octahedral Al–O vibrations.
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  • 106
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 483-484 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Neutron-scattering studies of chromatin core particles in solutions containing various mixtures of D2O/H2O and small molecules (glycerol) show that the water closely associated (or bound) with the particles is largely in the outer DNA-rich regions. This confirms the fact that the particles contain a core composed of the hydrophobic regions of histone proteins.
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  • 107
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 8 (1975), S. 343-344 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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  • 108
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 8 (1975), S. 343-343 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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  • 109
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 8 (1975), S. 352-355 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An attractive use of a convergent-beam camera is described. Its advantages, with respect to classical methods, are pointed out. The short exposure time provided by this device is very useful in the selection and detailed study of polytypic crystals. Some X-ray photographs obtained from a titanium sulphide polytypic crystal are displayed.
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  • 110
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 8 (1975), S. 365-371 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Solids characterized by lamellar structure are often made from ribbon or lath-shaped sheets. Such a morphology has been observed in phyllosilicates (hectorite or nontronite, for example) and in carbon fibres. This contribution aims to show that elongated planar sheets can be detected from the profile of the X-ray diffraction bands yielded by the powdered solid. The numerical technique originally developed by Brindley & Méring [Acta Cryst. (1951). 4, 441–447] for isometric layers, has been extended to ribbon or lath-shaped elementary layers. An example of application is given when the sheet is a carbon layer.
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  • 111
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 8 (1975), S. 380-385 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: About fifty X-ray powder diagrams were recorded in the range 15 to 295 K, by means of a prototype diffractometer and a high-efficiency cryostat, so that a very precise study of the anisotropic structural evolution of ferrocene could be made. The cell parameters and volume have been computed. These parameters present a discontinuity at 164 K; the cell is triclinic below and monoclinic above this temperature. The transition is first order. The principal thermal expansion coefficients have been computed and their evolution, in terms of temperature, has been related to the anisotropic change of the intermolecular contacts in the crystal. Assumptions about the mechanism of transition and about the ferrocene configuration in the ordered phase are expressed.
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  • 112
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 8 (1975), S. 388-389 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A graphical construction on the Wulff net permits corrections on both arcs and the dial to be determined even if neither of the arcs is parallel to the film and/or the outer arc reading is large. The procedure requires that the orientation errors be multiplied by an arbitrary common factor smaller than ten, while the biggest multiplied error should be less than ten degrees: the corrections are obtained graphically and divided by the factor. Corrections thus obtained are within 10% of their true values.
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  • 113
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 8 (1975), S. 398-400 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Tl2Mo7O22 is monoclinic with space groupe C2/c or Cc and with a = 20,512 (6); b = 5,526 (2); c = 19,460 (6) Å; β = 125,20 (3)°: Z = 4. Tl2Mo4O13 is orthorhombic with space group Pbca and with a = 7,583 (3); b = 15,409 (3); c = 18,798 (3) Å; Z = 8. Tl7Mo2O7 is monoclinic with a = 8,427 (2); b = 5,690 (2); c = 7,935 (2) Å; β = 108,90 (2)°; Z = 2. The indexed powder diagrams are given.
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  • 114
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 8 (1975), S. 402-402 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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  • 115
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 8 (1975), S. 403-403 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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  • 116
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 514-519 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The use of the polymers tagged with heavy atoms in random positions along the chains (randomly tagged polymers) in small-angle X-ray scattering is proposed as a new method for measuring the chain conformations in concentrated solutions and in bulk polymers. The experimentally determined excess scattering from the tagged chains dispersed in the system is shown to be proportional to the scattering function of the hypothetical chains that have no tags but have the conformation of the tagged chains when the heavy atoms have sufficiently large scattering power. It has been experimentally verified that the effect of the tags on the chain conformation can be eliminated by the extrapolation of the apparent values, measured for a series of tagged polymers with various tag content, to zero tag content. The radii of gyration of the polystyrene chains (M = 1.1 × 105) in the bulk and in concentrated solutions in a good solvent and a θ-solvent have been determined. The chain dimension in a good solvent (toluene at 25°C) decreases rapidly first and then gradually approaches the unperturbed dimension with increasing polymer concentration. The dimension in a θ-solvent (trans-decalin at 21.2°C) is independent of the polymer concentration. The conformation of the polystyrene chains in the bulk was found to be a Gaussian coil.
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  • 117
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 525-530 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Small-angle X-ray scattering from oriented mats and random suspensions of polyethylene single crystals has been studied. A modification of the Guinier equation for platelets was derived to accommodate the two-phase nature of polymer lamellae. This modification also permitted the modelling of various degrees of interaction between lamellae and suspending media. Dried crystal mats show an increase in fold period on contact with potential solvents. Crystals which have never been dried show no evidence of penetration of the fold surface by the same liquids. Apparently the drying process causes a reorganization of the surface of the lamellae. Since the fold surfaces of crystals in suspension are unaffected by the liquids used, it is reasonable to assume a `tight' fold surface model. Crystallinities calculated with this model are in excellent agreement with recent differential scanning calorimetric data on crystals kept in suspension.
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  • 118
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 519-523 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The study of semi-dilute polyelectrolyte solutions by small-angle neutron scattering shows that the correlation function S(q) of all the chains presents a peak for a value q = qh of the scattering vector q. This is taken as evidence for some organization among the elongated polyions. This phenomenon has been observed for a fraction of polymethacrylic acid of very low molecular weight. The experiments show essentially: (1) the progressive vanishing of the peak with the addition of a neutral salt at constant polyelectrolyte concentration; (2) the variation of qh with the polyelectrolyte concentration c, qh ∝ c1/2; (3) the decrease of the peak intensity as the charge density of the chain increases. These results, which indicate the important role of the electrostatic interactions on this organization phenomenon, are discussed in terms of a lattice model and a recently proposed isotropic model.
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  • 119
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 535-539 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The concept of interface distribution functions [Ruland (1977). Colloid Polym. Sci. 255, 417–427] has been applied to the evaluation of the small-angle scattering of a series of polyethylene samples. The results indicate that the statistics of the lamellar stacking is not necessarily determined by next-neighbor interactions and that non-negligible volume fractions of amorphous domains outside the lamellar systems are observed in a number of samples.
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  • 120
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 551-557 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Crystallization of a linear polyethylene from the melt was followed in situ with the ORNL 10-meter SAXS camera [Hendricks (1978). J. Appl. Cryst. 11, 15–30]. Specimens were rapidly cooled in the X-ray beam in tandem birdcage furnaces from 1̃80°C to temperatures between 115 and 126°C, and scattering patterns were recorded for 30 s in 50 s intervals. Because of this relatively high-speed data acquisition rate, it was possible to obtain data in time periods which were short compared to the rate of change of the scattering patterns. The SAXS curves showed shapes which changed continuously during crystallization. The scattering curves are the superposition of a zero-angle peak and a Bragg maximum. Guinier plots of the zero-angle peak manifest scattering by lamellae of constant thickness. The thickness value is nearly that expected for crystallites at these crystallization temperatures. A model in which skeletal spherulites form and then later fill in is consistent with these results. Decreasing SAXS intensity and changing Bragg peak intensities indicate crystal thickening during cooling to room temperature.
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  • 121
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    Applied crystallography online 11 (1978), S. 558-563 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The microdomain structure of polystyrene-polyisoprene A-B type block copolymers was analysed by small-angle X-ray scattering (SAXS) as an ideal model system for a pseudo two-phase solid structure. The structure was analysed in terms of spatial distribution, size, and the interracial structure of the dispersed domains of one component (A segments) in the matrix of the other (B segments). The SAXS analyses were performed with two collimating systems, a Rigaku Denki camera (essentially a four-slit system with the addition of Soller slits) and a Kratky camera, which had widely different slit-length and slit-width weighting functions and was used to investigate instrumental effects, especially the role of the Soller slits in the obtaining of reliable desmeared intensity data in the tail of the SAXS curve. Comparison of the results indicated that the Soller slits facilitate the accurate evaluation of the interfacial thickness from the desmeared intensity data in the tail. The accuracy of the infinite slit-height approximation and the effect of truncating the higher-order terms in Ih (the intensity associated with the interphase) on the estimated interfacial thickness are discussed. The infinite slit-height approximation leads to values 25–35% smaller than the exact value (23 Å), and the truncation also leads to a value of the interfacial thickness smaller (19 Å) than the value (23 Å) based on the full analysis. The value obtained is in good agreement with the values predicted from the statistical-mechanical theories of block copolymers in bulk.
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  • 122
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 572-577 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Isothermal decomposition of a Au-60 at.% Pt alloy, quenched from the solid as well as the liquid state, has been studied with the D11 neutron small-angle scattering spectrometer at ILL, Grenoble. An incident neutron wavelength of 6.7 Å was used and measurements were carried out in the range of scattering vector [β = 4πsin θ/λ] from 2.8 × 10−2 to 21 × 10−2 Å−1. The preliminary results indicate that decomposition of this alloy at 550°C takes place by a spinodal mode, although deviations were observed from linear spinodal theory, even at very early times. Slower aging kinetics were observed in liquid-quenched alloy as compared with solid-quenched. Liquid quenching is more efficient in suppressing quench clustering than is solid quenching. However, liquid quenching yields an extremely fine-grained material, which thereby enhances discontinuous precipitation at grain boundaries, competing with decomposition in the bulk. A Rundman–Hilliard analysis was used for the early stages of the spinodal reaction to obtain an interdiffusion coefficient of the order of 10−16 cm2 s−1 at 550°C for the solid-quenched alloy.
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  • 123
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 564-568 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Two methods for performing small-angle electron scattering (SAES) experiments in transmission electron microscopes are described: the long-camera-length method and the selected-area-diffraction method. It is shown experimentally that angular resolutions of a few microradians and a few tenths of milliradians, respectively, are easily obtained by these two methods. A number of examples of the application of SAES to problems in materials science are presented. The use of new high-brightness electron sources is expected to produce significant increases in angular resolution, and the use of electron-energy analyzers will permit the separation of most of the inelastic contribution to the SAES intensity distribution.
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  • 124
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    Applied crystallography online 11 (1978), S. 583-588 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The creep properties in high-temperature alloys are dependent on the presence of second and higher phase components. In particular in the nimonic group of alloys the size distribution and concentration of the γ′ phase are crucial factors in the resistance to creep. A possible mechanism for degradation of creep resistance is the Ostwald ripening of the γ′ phase. A sample of Nimonic 105 (Trademark of Henry Wiggin and Co. Ltd) was subjected simultaneously to a stress of 500 MPa and a temperature of 800°C in situ in the beam using a specially developed cell on the small-angle scattering facility (D 11A) at the Institut Laue Langevin. Scattering patterns were taken continuously and spectra were recorded every ̃20 min; the macroscopic creep was also recorded. Measurements were taken up to the point of fracture. A peak in the intensity was observed at a scattering vector κ (= 4π sin θ/λ) of 0.005 Å−1 which is believed to be the lowest value at which such an effect has been observed in alloys. The observed variation in the scattering after treatment for multiple scattering and absorption corrections is discussed in terms of particle size and size distribution.
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  • 125
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    Applied crystallography online 11 (1978), S. 658-661 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A double-mirror monochromator in which one of the mirrors is considerably longer than conventionally employed has been used to collect diffraction data from crystalline tobacco mosaic virus (TMV) protein (unit cell: 224 × 228 × 174 Å). Considerable improvements in speed of data collection are observed over both customary focusing optics and pinhole collimation. Quantitative comparisons are made of the quality of data collected from TMV protein by this method and by the use of nickel-filtered radiation.
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  • 126
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    Applied crystallography online 11 (1978), S. 654-657 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Correlation between the symmetry of the two-dimensional flux-line lattice (FLL) and the real crystal lattice (CL) has been studied in a superconducting niobium sphere by means of small-angle neutron diffraction. A double-perfect-silicon-crystal diffractometer enabled precise determination of the three interfluxoid distances corresponding to the FLL basic cell. A systematic study of the anisotropic behavior was made as a function of temperature and magnetic field amplitude for fields parallel to a few high-symmetry CL axes in the (1{\bar 1}0) plane. In addition, at T = 4.30 K progressive deformation of the FLL was studied as the sample was rotated in the (1{\bar 1}0) and (100) planes. The FLL was found to be hexagonal only for fields parallel to the threefold CL axis. Twofold symmetry prevailed for other CL directions in these planes except near the fourfold axis, where either of two distorted triangular lattices existed, preserving the reflection symmetry in composite, but not individually. When compared to current models for fluxoid-CL interactions, the present results show that no theory predicts the observed behavior quantitatively under general conditions, but some models agree well for certain high-symmetry CL axes.
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  • 127
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    Applied crystallography online 11 (1978), S. 669-669 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Some multiplicities for the Laue class \bar 31m are not correct in several standard texts.
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  • 128
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    Applied crystallography online 11 (1978), S. 650-653 
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    Notes: The double-perfect-crystal small-angle diffraction technique enables measurement of scattering angles to within an accuracy of 0.3′′ of arc. At a wavelength of 2.55 Å, this provides a resolution of 3 × 10−6 Å−1 in the scattering vector. This technique has been used to study the anisotropic behavior of the critical parameters B0 and Hc1, characteristic of the first-order magnetic phase transition which occurs in low-κ type II superconductors. Magnetic fields were applied parallel to several crystal axes in the (1{\bar 1}0) and (100) planes of a large single-crystal sphere of pure niobium, resulting in well defined flux-line lattices (FLL). Measurement of the FLL cell area in the intermediate, mixed-state-field region gives the equilibrium flux density B0, which results from an attractive interaction between fluxoids. In addition, field variation of the scattered neutron intensity allows measurement of the transition field between the mixed state and intermediate mixed state. This transition field is related to the lower critical field Hc1 and enables its determination to a precision of 0.2%. Data at T = 4.3 K display a small anisotropic effect of about 2% in B0 and 1% in Hc1. Although orientation effects of this magnitude are difficult to resolve by bulk measurements, the neutron data are in accord with magnetization data. The temperature dependence of these parameters is found to be in qualitative but not quantitative agreement with current theoretical models.
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  • 129
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    Applied crystallography online 11 (1978), S. 669-669 
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    Notes: An amendment to a computer program for determining multiplicities of powder reflections [Rouse & Cooper (1977). J. Appl. Cryst. 10, 134–135] has been made to correct an error in the multiplicity values given for some reflections for space groups with {\bar 3}1m Laue symmetry, which exists in some of the standard texts.
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  • 130
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    Applied crystallography online 11 (1978), S. 662-668 
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    Notes: A method is described for precision measurement of lattice parameters in cubic crystals, interplanar spacings and angles between crystallographic directions for single crystals of any system. The minimum measurable values of angle between crystallographic directions, Δd/d and Δa/a have been found to be ̃105 rad, ̃3 × 10−5, and ̃5 × 10−5, respectively.
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  • 131
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    Applied crystallography online 9 (1976), S. 370-370 
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  • 132
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    Applied crystallography online 9 (1976), S. 371-371 
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  • 133
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    Applied crystallography online 11 (1978), S. 670-671 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The cell constants of recrystallized diphenylsilanediol were refined from precision powder data taken with Cr Kα1 (2.28962 Å): a = 14.493 (5); b = 15.012 (6); c = 9.897 (6) Å; α = 100.84 (9); β = 100.01 (5); γ = 120.77 (5); U = 1721.6 Å3; Z = 6; Dm (25°C) = 1.255 (3); Dx = 1.252 g cm−3.
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    Applied crystallography online 11 (1978), S. 671-671 
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    Applied crystallography online 11 (1978), S. 673-674 
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  • 136
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    Applied crystallography online 11 (1978), S. 675-680 
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    Notes: The simulation of the photography remains the worst part in the calculation of transmission electron micrographs and X-ray topographs. Storage displays have been used to enhance this part of the process and the different possibilities of these screens studied. The quality of all simulations has been substantially increased by using these displays, which are now in common use.
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  • 137
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    Applied crystallography online 11 (1978), S. 684-687 
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    Topics: Geosciences , Physics
    Notes: A high-resolution energy-dispersive diffractometer is described, which uses a synchrotron source and a scanning channel-cut silicon crystal. The technique is demonstrated with a powdered sample of BaTiO3 and analysis of the profiles demonstrates the anomalous particle-size effect reported by Anliker, Brugger & Känzig [Helv. Phys. Acta (1954), 27, 99–124].
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  • 138
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    Applied crystallography online 9 (1976), S. 416-416 
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  • 139
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    Applied crystallography online 9 (1976), S. 417-417 
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    Applied crystallography online 9 (1976), S. 418-418 
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    Applied crystallography online 9 (1976), S. 418-418 
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  • 142
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    Applied crystallography online 9 (1976), S. 424-428 
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    Notes: In the computer indexing of powder diffraction patterns, an advance estimate of the volume of the unit cell is extremely valuable. This paper describes a method for estimating it directly from powder-pattern data for the case of triclinic materials. The method involves an easily prepared graphical plot, the slope of which is proportional to the unit-cell volume. First, the diffraction lines are numbered consecutively, starting with the largest d value (N = 1). A plot is then made of 1/N versus d3. Theoretically, the resulting line has a slope of 3/(2πV) = 0.4775/V for triclinic compounds, where V is the unit-cell volume. Examination of the graphs plotted for a number of triclinic materials where the experimental data are of high quality shows that the slope consistently falls around 0.60/V. Hence, the volume of the unit cell and/or the calculated density can be estimated. In addition, this analysis gives a numerical measure of the fraction of possible diffraction lines actually observed.
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    Applied crystallography online 9 (1976), S. 444-453 
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    Notes: A description is given of the computer-controlled triple-axis neutron spectrometer system installed at the PLUTO reactor at Harwell. Following the operation of the original system for several years a number of major improvements have been made which have resulted in a highly reliable system which provides the users with very powerful and extensive facilities. Following a general description of the modified spectrometer, details are given of the new computerized control system which utilizes a CAMAC modular interface and the functions of the various programs which are now available to the users are described.
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    Applied crystallography online 11 (1978), S. 719-720 
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    Applied crystallography online 11 (1978), S. 720-720 
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  • 146
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    Applied crystallography online 12 (1979), S. 1-9 
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    Notes: Two-dimensional X-ray diffraction patterns may be recorded quantitatively by means of X-ray-to-electron converters which are scanned in a television-type raster scan. Detectors of this type are capable of operating over the whole range of counting rates from very low to higher than those with which other types of converters can deal. The component parts of an X-ray television detector are examined and the limits to the precision of the measurements are analysed.
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    Applied crystallography online 12 (1979), S. 19-24 
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    Notes: X-ray holography schemes are analyzed. It is shown that they have a very low aperture ratio, and this limits the size of objects from which a hologram can be recorded. It is indicated that holography schemes can be constructed on the basis of the methods of X-ray diffraction optics.
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    Applied crystallography online 12 (1979), S. 42-48 
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    Notes: The Fourier transform values are obtained by multiplying the integrated intensities by the correction factor C(h). The problem of calculating the correction factor for biological specimens which have a multilayered structure is treated. Allowance is made for the transverse size of the specimen, the disorientation in the specimen (ω), the divergence of the X-ray beam (ε), the size of the repeating unit and the curvature of the sphere of reflection. The correction factor C(h) is given by C(h) = Ω[1 + 2γh2]1/2 exp (πδ2)exp (−Ω2[1 + 2γh2]), where γ = (ω2 + ε2)/2(Ω2d2) and where Ω is the diameter of the hth order disc when ω = ε = 0. The formula for C(h) applies to specimens which remain stationary during the X-ray experiment.
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    Applied crystallography online 12 (1979), S. 54-56 
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    Notes: The transition temperature of ferro- and antiferroelectric crystals can be simply determined by continuous pyroelectric temperature analysis (PTA) of unsintered pressed powder. In order to avoid excessive stored charge the samples were not previously treated by a polarizing electric field. Experiments performed with (NH4)2SO4, KH2PO4 and NH4H2PO4 showed the transition points with a precision of 1°C.
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    Applied crystallography online 12 (1979), S. 57-59 
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    Notes: Five new PbI2 polytypes, 8H(1232), 10H(11112112), 10H(112222), 22H[11(22)5] and 30R[111313]3, were solved by the X-ray diffraction method. It was found on polytypic change that (a) the 2H polytype is changed into various polytypes on heating at 130°C and most of these further change to 12R[13]3 on heating at 260°C; (b) the polytypes 4H, faulted 4H, 14H, 22H, 26H and 30R with layer structures similar to the 12R[13]3 are fairly stable at high temperatures; (c) the 2H-30R [111313]3 transformation occurs reversibly.
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    Applied crystallography online 12 (1979), S. 66-69 
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    Notes: The reactivity of hematite depends among other factors on the morphology of the crystal. The choice of the orientation of the reference axes has been made with the help of stereographic projection combined with the morphology of the etch figures on the different faces of the crystal. That the most stable face of a crystal corresponds to the composition plane is shown for crystals of hematite from Elba.
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    Applied crystallography online 12 (1979), S. 70-77 
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    Notes: The lattice defects of beryl single crystals from Brazil and Madagascar have been studied by X-ray topography. Two types of linear defects are observed: channels and grown-in dislocations. Slip systems and Burgers-vector moduli are determined. Some calculations of directions of minimum dislocation energy are given and they are in quite good agreement with the observations.
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    Applied crystallography online 12 (1979), S. 60-65 
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    Notes: At present, over 30 000 powder diffraction patterns are available as references. It is proposed that the patterns on file as well as new patterns submitted for publication be assigned quantitative quality factors. A simple-to-use figure of merit, FN, covering both accuracy in the measurement of the positions of the diffraction lines and completeness of the pattern, has been derived: FN = (1/|{\bar \Delta 2 \theta}|) (N/Nposs), where Nposs is the number of independent diffraction lines possible up to the Nth observed line and |{\bar \Delta 2 \theta}| is the average absolute discrepancy between observed and calculated 2θ values. This figure of merit provides a rapid evaluation of powder patterns, in much the same way as the R factor provides a rating for single-crystal structure determinations. This figure of merit also provides a means to assess the reliability of a unit derived solely from powder data. At present FN ranking scheme is shown to be superior to de Wolff's M20 for ranking patterns. It is recommended that use of the latter be discontinued for that purpose. Guidelines are given on the use and implementation of the FN rating of powder diffraction patterns.
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  • 154
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    Applied crystallography online 10 (1977), S. 184-190 
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    Notes: A new method for unfolding X-ray diffraction profiles is reported. The procedure is based on the minimization of an economical function defined as the sum of the squared relative differences between the experimental function and a calculated profile. The latter is numerically computed from the convolution equation by fitting the pure diffraction profile with a damped polynomial. The influence of the truncation and the width of the instrumental function is studied; some results are given concerning the evaluation of a constant background for both the experimental and instrumental functions and its influence on the precision of the results. Finally, the perturbation produced by the simulation of statistical noise is discussed.
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    Applied crystallography online 10 (1977), S. 200-200 
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    Notes: The tetrapolyphosphate (NH4)2GeP4O13 is triclinic (P{\bar 1}), with a unit cell: a = 15.08 (1), b = 7.763 (5), c = 4.914 (5) Å, β = 98.18 (1), β = 96.53 (1), γ = 84.04 (1)° and Z = 2. This salt is isotypic with the corresponding salt of silicon: (NH4)2SiP4O13, previously described by the author.
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    Applied crystallography online 10 (1977), S. 203-205 
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    Notes: Cell data for cubic solid electrolytes RbAg4I5 (i) and KAg4I5 (ii) are accurately given: (i) a = 11.235±0.006 Å, (ii) a = 11.143±0.006 Å. Precise crystal data are also shown for orthorhombic Rb2AgI3 (a = 19.957 + 0.006, b = 10.227±0.003, c = 4.896±0.003 Å) and K2AgI3 (a = 19.522±0.009, b = 10.011± 0.003, c = 4.775±0.003 Å). Crystallographic behaviour with respect to the value of x for (RbxK1−x)Ag4I5 and (RbxK1−x)2AgI3 solid solutions is described.
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    Applied crystallography online 10 (1977), S. 209-210 
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    Applied crystallography online 10 (1977), S. 211-211 
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    Applied crystallography online 10 (1977), S. 213-219 
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    Notes: In directionally solidified Pb–Sn eutectic, prepared by the Bridgman technique, it has been found that it is possible to obtain grains of nearly perfect lamellar structure and stable at elevated temperatures. The interlamellar spacing λ is 1 μm and the mean distance \bar D between fault lines 20 λ whereas they are respectively 1.5 μm and 7 λ in neighbouring grains. The orientation relation is: growth direction || [2\bar 11]Pb and ⊥ (12\bar 1)Sn, lamellar interfaces || (47\bar 1)Pb and (523)Sn. The spacing between planes perpendicular to the growth direction is the same in both phases. By studing the orientation relation with Bollmann's theory, zero planes and interfaces are found to be parallel. The coherent interphase boundary can explain the particularities of these grains. Their origin is discussed and related to the nucleation conditions.
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    Applied crystallography online 10 (1977), S. 220-227 
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    Notes: The intensity distribution observed in neutron diffraction experiments in Zr–20% Nb alloys is analyzed in terms of the essential anharmonicity in the free energy, believed to be important in the Group IVb transition metals. It is found that a second-order approximation in the atomic displacements for calculating the diffuse intensity readily accounts for the main features of the intensity distribution. In particular, the observed ratio of intensities between certain superlattice reflections is shown to be related in a straightforward manner to the ratio of harmonic to anharmonic free-energy coefficients. Furthermore. in order to describe the observed curvature in the diffuse streaking in some Ti and Hf alloys, the displacement field of a localized ω-like particle is obtained by adding longitudinal displacement plane waves with wave vectors distributed on one octant of a spherical surface centered at the 〈111〉 octahedral site of the reciprocal lattice, and passing through point km ∼ 0.71 [ 111 ]. Computer-generated patterns of dots simulating such displacement fields were Fourier-transformed optically, yielding diffuse intensity' in excellent agreement with the circular streaking found experimentally in electron diffraction patterns of certain Ti and Hf alloys.
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    Applied crystallography online 10 (1977), S. 256-261 
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    Notes: An X-ray diffraction method has been used to study the influence of solute concentration on molecular associations in aqueous solutions of urea. Calculations, from experimental intensities, of unsharpened electronic radial distribution functions (RDF) are presented for the range of urea concentration from 0.83 to 16.8 mol Kg−1 (5 to 100% solutions). The changes in RDF with increasing urea concentration are complex. Unequivocal interpretation of the distribution functions is not possible, but the major effect of the relatively bulky urea molecules on the water structure appears to be caused by distortion of the water matrix. At urea concentrations of 50% and 100%, features of the RDF not visible in the RDF's at lower concentrations indicate the presence of long-range (over a distance of about 8 Å) structural relationships possibly due to urea–urea interactions: such an interpretation would make urea–urea hydrogen-bonded associations unlikely at lower urea concentrations.
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    Applied crystallography online 10 (1977), S. 277-280 
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    Notes: A technique for including all neutrons scattered by the specimen in the refinement procedure is described. This eliminates the sensitivity of atomic parameters to the choice of background level which occurs when only the profile is used in the refinement.
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    Applied crystallography online 10 (1977), S. 281-286 
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    Notes: The contrast of dislocations in X-ray topographs taken in the Guinier–Tennevin mode with synchrotron radiation has been studied. In reflections where high orders were insignificant, dislocation images appeared very similar to those in Lang topographs taken with characteristic radiation. At large specimen-to-plate distances orientation contrast is important in the direct image. The sense of the Burgers vector of dislocations showing double contrast can be deduced.
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    Applied crystallography online 10 (1977), S. 308-314 
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    Notes: Aluminium single crystals have been elongated at 78 K along an axis close to 〈110)〉. During the recrystallisation process new crystals appear in the vicinity of the deformation bands (deformation heterogeneities) and have only two orientations. The mechanism of the single and double Rowland transformations of the matrix may be responsible of these orientations. It is also found that the double Rowland transformation may account for the change between the initial and final orientations of the matrix (after an 80° elongation). The correspondence between the slip deformation of the matrix and a deformation, due to the double Rowland transformation which may be localized in the deformation bands, is established.
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    Applied crystallography online 12 (1979), S. 126-126 
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    Notes: A standard Debye–Scherrer camera can be readily converted to operate in the Gandolfi mode by the addition of a simple attachment. The attachment replaces the usual camera cover; no changes to the original powder camera are required and its inherent accuracy is preserved.
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    Applied crystallography online 12 (1979), S. 129-130 
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    Notes: The title compound was recognized from the new and unexpected powder pattern of aged precipitates obtained by mixing solutions of excess silver nitrate and sodium thiosulphate under specified conditions. The possible crystalline impurities were identified and conditions were established to yield a pure product. The brown microcrystalline material is tetragonal with a = b = 7.201; c = 10.220 Å. It is a solid electrolyte, has an irreversible transition point at 246°C and melts at 405°C. Method of preparation and powder data are given.
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    Applied crystallography online 12 (1979), S. 133-134 
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    Notes: Two Fortran programs have been written. The first determines the coordinates of points on a standard stereographic projection, and the second plots these points. The programs may also be used to draw pole figures of so-called `ideal' sheet textures.
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    Applied crystallography online 12 (1979), S. 131-132 
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    Notes: Powder data for a previously unreported dehydration product of fluorapophyllite (KCa4Si8O20F.8H2O) are presented. The reflexions are indexed on the basis of a tetragonal cell with a = 6.937 ± 0.003 and c = 8.488 ± 0.004 Å, (c/a = 1.2235 ± 0.0008). The d spacings and intensities correspond to the unindexed data for CaF2.SiO2 in the JCPDS file (Card No. 20-1050) and the refined cell dimensions are identical, to within the experimental error. Single-crystal data have not yet been obtained for this phase.
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    Applied crystallography online 12 (1979), S. 134-134 
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    Notes: A computer program has been written for the evaluation of integrated intensities from X-ray diffractometer data. It has been compiled for IBM 360/65 and HP 2100A. The Lehmann–Larsen profile-analysis method [Lehmann & Larsen (1974). Acta Cryst. A30, 580–584] has been used. For weak reflections, profiles obtained from well defined, neighbouring reflections are employed.
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    Applied crystallography online 12 (1979), S. 135-135 
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    Applied crystallography online 12 (1979), S. 136-136 
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    Applied crystallography online 12 (1979), S. 135-136 
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    Applied crystallography online 12 (1979), S. 137-137 
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    Applied crystallography online 12 (1979), S. 137-138 
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    Applied crystallography online 12 (1979), S. 138-138 
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    Applied crystallography online 12 (1979), S. 138-138 
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    Applied crystallography online 12 (1979), S. 138-138 
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    Applied crystallography online 12 (1979), S. 138-139 
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  • 179
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    Applied crystallography online 10 (1977), S. 412-414 
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    Notes: Polystyrene latex spheres of 1.011 and 0.234 μm diameter were used to observe low-angle X-ray scattering. For particles of about 1 μm in diameter the central scattering has not been observed accurately with characteristic X-rays such as Cu Kα and Mo Kα radiations, because it is strongly affected by the primary beam and the parasitic scattering of the slits. The present results show that the central scattering of particles of this size can be measured within 22′ without such influences by the use of C Kα radiation (wavelength 44.7 Å).
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    Applied crystallography online 10 (1977), S. 422-425 
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    Notes: The average radius of platelet-like defects in crystals may be estimated by the non-destructive technique of X-ray topography of `spike' diffuse reflections, applicable to platelet radii several orders of magnitude smaller than the resolution limit of conventional X-ray topographic techniques. With the most favourable diffraction geometry, the diffuse topograph image may be regarded simply as the convolution of the platelet number density projected along the diffracted beam direction with the Airy diffraction intensity pattern appropriate to the radius of individual platelets. Different integrals of the Airy diffraction intensity profile are involved in photometric traverses of `spike' section topographs and of `spike' projection topographs. The required integrals are evaluated and discussed.
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    Applied crystallography online 10 (1977), S. 431-438 
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    Notes: The special features of X-ray energy-dispersive powder and single-crystal diffraction using synchrotron radiation are discussed on the basis of experiments performed at the Deutsches Elektronen-Synchrotron, DESY. The method is shown to be of particular value for fast structure identifications, experiments for which large scattering vectors are important, studies of phase transformations and chemical reactions at elevated temperatures and high-pressure studies. Studies of time-dependent phenomena using pulsed external fields are discussed.
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    Applied crystallography online 10 (1977), S. 458-464 
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    Notes: A new method of texture analysis is presented that possesses the main advantages of both the Bunge–Roe and Williams methods. The general relations between pole densities and orientation distribution are given as well as an example of the result that can be obtained when only a single incomplete pole figure is available.
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    Applied crystallography online 10 (1977), S. 450-457 
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    Notes: A computer-controlled diffractometer has been built which permits intensity measurements to be made in any direction in reciprocal space in the diffraction plane with step sizes down to 0.01′′ of arc. Three examples illustrate the performance and application of the instrument: (a) perfect silicon, (b) gadolinium gallium garnet with growth striations and (c) niobium with low-angle grain boundaries.
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  • 184
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    Notes: In all organisms the multi-subunit enzyme DNA-dependent RNA polymerase catalyses the first basic step in gene expression, the transcription of DNA into RNA. The neutron small-angle scattering effects were studied in the Guinier region by applying the contrast-matching technique. Isotopic labelling was realised by culturing fully deuterated E. coli cells in a heavy-water medium containing deuterated substrates. One or two completely deuterated components (subunits) of polymerase holoenzyme (composition formula α2ββ′σ, molecular weight 497000) were recombined with the remaining natural (`hydrogenated') subunits for these neutron measurements. Measurements are presented of radii of gyration R, overall shapes, and pair distances d, of three components (subunits α2β,β′) in RNA polymerase of E. coli. The subunits β′, β and α2 are obviously rather elongated in situ and exhibit (as scattering-equivalent prolate ellipsoids) axial ratios of about 7:1 up to 9:1. The intersubunit centre of gravity distances were analysed to be 7.3 ± 0.8 nm for β−β′, 8.2 ± 1.2 nm for α2−β′ and 7.0 ± 1.7 nm for α2−β.
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    Applied crystallography online 12 (1979), S. 186-191 
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    Notes: It is demonstrated experimentally that the well known spin-selective deflection of neutrons transmitted through a static magnetic field region with triangular geometric boundaries combined with the high angular resolution of a non-dispersive double-crystal arrangement can be used to polarize a thermal neutron beam to a degree close to unity at reasonably low laboratory fields of 1.0 to 1.5 T.
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    Applied crystallography online 12 (1979), S. 192-200 
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    Notes: A long-wavelength neutron scattering facility at the SAFARI-1 reactor is described. Neutrons of wavelength between 5 and 15 Å can be selected. Features of the facility are the use of microwave guides as neutron conductors, flexible guide-pipe configuration and automatic sequential sample changing. Examples are given of measurements on radiation-induced voids in copper, aluminium, Al-0.4%Si and Al-0.1%In after neutron irradiation and magnetic scattering in US and in 80US-10UC-10UC2.
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    Applied crystallography online 12 (1979), S. 201-204 
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    Notes: The development is critical in recording X-ray topographs since it takes a long time and determines the final quality of the pictures. It is shown that, in most cases, it is possible to decrease both exposure time and development time and still obtain pictures of good quality. Standard conditions of development should be used to achieve higher resolution only. This new standard may be of great use with the modern high-power sources.
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    Applied crystallography online 12 (1979), S. 205-208 
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    Notes: The doping method in quantitative X-ray diffraction phase analysis is described. The method involves the addition to the investigated system of known amounts of the components, the weight fractions of which are to be simultaneously determined. The weight fraction of a component is related to the intensities diffracted by that component and by any non-added component, before and after doping. The method can also be applied to systems containing unidentified components by analysing for only those components of interest, as well as for amorphous-content determination.
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    Applied crystallography online 12 (1979), S. 209-220 
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    Notes: A method for quantitative determination of local curvature in elastically bent perfect crystals is described. The method is based on X-ray intensity measurements, and a comparison of experimentally determined values with those derived from diffraction theory gives satisfactory agreement. The method was applied to determine the strain gradient and strain concentration in the vicinity of the notch of an elastically bent crystal. The experimental results were compared with those derived from a similar model based on continuum mechanics. Possible applications of the X-ray method are discussed to obtain experimental solutions to strain analyses which, when approached by continuum mechanics, pose formidable mathematical obstacles.
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    Applied crystallography online 12 (1979), S. 239-239 
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    Notes: 1,5-Dichloroanthraquinone undergoes a solid-state transformation at 470 K. The two modifications are very similar, except that a is greater than b above the transition temperature and the inverse is true at room temperature.
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    Applied crystallography online 12 (1979), S. 221-224 
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    Notes: A film-type X-ray high-temperature (up to about 2250 K) powder camera using the Guinier focusing principle in transmission is described. Use is made of a germanium monochromator. The powder specimen is spread without adhesive on a horizontal supporting film of refractory material, and rotates about a vertical axis. The support is surrounded by a cylindrical furnace of thin tantalum sheet enclosed in a chamber which can be evacuated or filled with an inert gas. The X-radiation enters and leaves the chamber through beryllium windows. The film holder is situated outside the chamber. The sample temperature is measured by thermocouples and optical pyrometry. Problems due to the coating by evaporated material of the silica glass window used to observe the specimen are obviated by the use of a transparent shield which can be rotated to give fresh surfaces when needed.
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    Applied crystallography online 12 (1979), S. 241-242 
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    Notes: Cs2[Pd(CN)4].H2O and Cs2[Ni(CN)4].H2O were found to be isotypic with the known hexagonal Pt compound which shows an unusual helical chain of six [Pt(CN)4]2− groups in the unit cell, space group P61 or P65. The crystal data are a = 9.559 (2) and c = 19.308 (4) Å, Dm = 2.87 (4), Dx = 2.912 Mg m−3 for the Ni compound, and a = 9.704 (2), c = 19.388 (4) Å, Dm = 3.12 (4), Dx = 3.115 Mg m−3 for the Pd compound. X-ray powder data are given.
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    Applied crystallography online 12 (1979), S. 244-244 
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    Notes: Na3Mg2P5O16 is monoclinic, P21/c, Z = 2, with unit-cell parameters a = 5.177 (1), b = 6.853 (1), c = 18.628 (5) Å, β = 90.00 (4)°.
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    Applied crystallography online 12 (1979), S. 262-262 
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    Applied crystallography online 12 (1979), S. 267-274 
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    Notes: The filter theory allows one to compare the efficiencies of smoothing procedures widely used in the field of small-angle X-ray scattering. This method is demonstrated for polynomial fitting and modified frequency filtering. Optimized and objective smoothing parameters are determined for both procedures through the knowledge of variance reduction factors, transfer functions of the filters, the largest value of the spatial frequencies of the scattering curve and the distortions caused by the smoothing procedures. The comparison of the efficiency of polynomial fitting and frequency filtering clearly shows the superiority of the latter; therefore, this method has to be preferred.
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    Applied crystallography online 12 (1979), S. 332-338 
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    Notes: The influence of orientation on the powder diagrams produced by lamellar structure systems is studied in the case where the bidimensional lattice is very limited and where the layer structure is complex. The orientation distribution must be included in the numerical integration which leads to the line diffraction profile. The technical measurement of the real experimental orientation is discussed. An example is given showing the influence of the orientation on the interference function in the absolute scale.
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    Applied crystallography online 12 (1979), S. 339-345 
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    Notes: Defocusing errors associated with the use of a one-dimensional position-sensitive proportional counter on a powder diffractometer are considered. These errors are small in the measurement of residual stress and it is not necessary to apply mathematical corrections, especially if the X-ray tube is aligned properly. Correspondingly, these errors are small for high-angle peaks in any reflection experiment compared with the present detector resolution. The equations presented allow for an evaluation of this error in most equipment configurations.
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    Applied crystallography online 12 (1979), S. 351-356 
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    Notes: A method is described whereby the complete distribution of first-nearest-neighbor atomic configurations can be determined from experimental short-range order coefficients for binary substitutional f.c.c. alloys. The process involves the computer simulation of the structure represented by the experimental αi by a Gehlen–Cohen-type procedure, followed by the classification of each atom of a given species in the model as one of the 144 crystallographically distinct nearest-neighbor types. These simulation and searching procedures are then used to demonstrate the consistency of the information one can expect to obtain from a given set of αi by `close fitting' to different numbers of coordination shells. It is shown, for example, that a six-shell close fit to a selected set of αi can yield a solution with a mean relative deviation of about five per cent for the nearest-neighbor configuration concentrations.
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    Applied crystallography online 12 (1979), S. 357-359 
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    Notes: Simple methods of aligning four-circle diffractometers with crystal reflections are devised. They provide the methods to check (1) perpendicularity of χ plane to the incident beam, (2) zero point of 2θ and linearity of focus-χ center-receiving aperture and (3) zero point of χ.
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    Applied crystallography online 12 (1979), S. 399-400 
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    Notes: Experimental values of the cross sections of Al, Si, Cu, Zn, Ge, Pb and Bi at room temperature for several neutron energies between 2 × 10−3 and 10−1 eV, are reported. The measurements were repeated for a Bi single crystal at T = 80 K.
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