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  • Elsevier  (76,158)
  • Oxford University Press  (7,290)
  • International Union of Crystallography (IUCr)
  • 1985-1989  (52,426)
  • 1980-1984
  • 1975-1979  (33,571)
  • 1950-1954
  • 1986  (52,426)
  • 1977  (33,571)
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  • 1985-1989  (52,426)
  • 1980-1984
  • 1975-1979  (33,571)
  • 1950-1954
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  • 1
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 32-36 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The dielectric constants (εr) of several cadmium iodide polytypes have been measured and found to be higher than that of the parent 4H structure. The dielectric constants for several long-period polytypes have been found to lie between 60 and 190 whereas the 4H parent structure has a value in the range of about 15 to 30. In particular, both increasing polytype periodicity and increasing disorder increase the dielectric constant, e.g. from 16 for an ordered 4H structure to 114 for a 32H structure and 67 for a highly disordered 4H structure. In the absence of disorder a particular polytype has its own characteristic dielectric constant value, e.g. the two 14H polytypes which have a common εr value of 63.
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  • 2
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 57-59 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The separation or overlapping of adjacent subgrain images in Berg–Barrett X-ray (reflection) micrographs is described for a reasonably general misorientation between the crystal subgrains. The five crystallographic parameters which describe the diffraction experiment also specify, effectively, the direction of the rotation axis for the misorientation, the amount of the angular misorientation, and the relative orientation of the subgrain boundary interface.
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  • 3
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 62-63 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An effective method for greatly reducing the electron exposure of radiation-sensitive organic or biological specimens while recording their diffraction patterns in a high-voltage (MeV range) electron microscope is described. It involves recording on double-coated screen-type medical X-ray film and backing it with a luminescent radiographic screen which intercepts the transmitted electrons and emits visible light that exposes the bottom emulsion of the film. Values of sensitivity, resolution, and enhancement ratio are tabulated: the latter values range up to 41. Typical patterns taken with l-valine are shown.
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  • 4
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 191-196 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A new procedure for solving the integral equation which connects the crystallite-diameter distribution function pν(D) to the pure diffraction profile is presented here. The representation of pν(D) is based on a polynomial expansion modulated by a generalized Cauchy function. The influence of the truncation of the diffraction profile and of the number of coefficients of the polynomial expansion is studied. This procedure has been applied with success to some catalysts, the granulometry of which is known by other experimental approaches.
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  • 5
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 201-202 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Methylammonium manganese(II) trichloride dihydrate crystallizes with a monoclinic unit cell, a = 7.795 (2), b = 9.154 (2), c = 11.462 (4) Å, β = 91.28 (3)°, space group P21/c. Its structure is related to that of α-RbMnCl3.2H2O.
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  • 6
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 132-132 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Pb3(VO4)2 is monoclinic at low temperatures with space group P21. The lattice constants are a = 15.042, b = 6.106, c = 18.586 Å, β = 111.88°. The indexed powder diagram is given.
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  • 7
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 141-146 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An analysis of thickness variances from an electron-microscope cross-section of myelin sheath shows that the standard deviation varies proportionally to the square root of the number of intervening lamellae. This result implies that the lamellar irregularities are additive and that a paracrystalline stacking model is an appropriate representation for the myelin structure. The X-ray diffraction data from myelin exhibit the characteristics of a paracrystalline material. Both electron microscope and X-ray diffraction evidence suggest that myelin is paracrystalline rather than crystalline.
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  • 8
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 344-348 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The paper refers to a previously described two-dimensional model of crystal-growth disorder in which the type of molecule or atom at a given lattice site is dependent on the previous neighbour in the two crystal directions. It is shown that a special case of the model for which some mathematical and simulation results have been published corresponds to the situation when the statistical properties of the lattice are symmetric to reflection in a plane. This symmetry may be achieved by applying a constraint to the growth probability parameters and, moreover, enables a solution to be found for the statistical properties of the lattices.
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  • 9
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 172-176 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: It is shown that the neutron small-angle scattering of pure polycrystalline metals is strongly connected with surface imperfections in the samples (surface irregularities and oxide layers) rather then with the grain boundaries. It is also shown that the asymptotic form of the scattering cross section of the surface imperfections is q−4 like the Porod law.
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  • 10
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 180-183 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Precision strain-gauge measurements of the basal-plane lattice asymmetry (a−b)/[(a + b)/2] in gallium metal have been made in the temperature range 190 K 〈 T〈 300 K. When analyzed in conjunction with previously published data these results indicate that the asymmetry is positive from the melting point, TM = 303 K, down to at least 2 K. The asymmetry reaches a limiting value of 5750 × 10−6 at low temperatures and is decreasing rapidly toward zero near TM. The extrapolated `tetragonality' temperature is T* ̃354 K.
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  • 11
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 210-210 
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  • 12
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 211-211 
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  • 13
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 212-212 
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  • 14
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 405-411 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Data have been collected from a standard silicon sample with Cu Kβ radiation selected by means of a pyrolytic graphite monochromator mounted in the scattered beam. The peak shapes can be described reasonably well by Lorentz-type functions, but not by a Gaussian function. These results have been applied to the profile refinement of data for rhombohedral La0.75Sr0.25CrO3, a perovskite-type compound which is slightly distorted from the ideal cubic structure. The analysis, which employs a slightly modified version of a neutron profile program [Rietveld (1969), J. Appl. Cryst. 2, 65–71] indicates that the best compromise for the peak shape is a modified Lorentz function of the form A[1 + C(Δ2&thgr;)2]−1.5 fitted over a range of two halfwidths on each side of the Bragg peak position. The results are compared with a similar refinement of neutron data collected from the same sample.
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  • 15
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 415-421 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A new numerical method is presented for simultaneous smoothing, desmearing and Fourier transformation of X-ray and neutron small-angle scattering data. The method can only be applied to scattering curves from dilute particle systems, i.e. for scattering media whose distance distributions are zero beyond a certain value. The distance distribution of the scattering medium is approximated by a linear combination of about 20 to 30 cubic B-splines. These spline functions have a restricted extension in real space. Their coefficients are adjusted by a weighted least-squares operation so that the series, after being Fourier transformed and smeared according to the geometry and wavelength distribution, represents an optimum smoothed approximation of the experimental data. Tendencies towards oscillations in the least-squares operation are suppressed by a new stabilization routine. The method offers a new possibility for the estimation of the radius of gyration, which is generally superior to the Guinier approximation.
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  • 16
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 315-320 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The channel systems of (4-methylpyridine)4Ni(NCS)2 and (4-vinylpyridine)4Co(NCS)2 are described and compared. Much similarity is found and the minimum diameters of free passage are estimated in each case. It is concluded that both complexes are clathrates with notable zeolitic properties.
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  • 17
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 349-350 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Gadolinium molybdate was twinned by irradiating the crystals for a few seconds with a 10.6 μm CO2 laser. Slit-shaped regions were irradiated to produce localized heating, thereby setting up suitably oriented thermal stresses of sufficient size to induce mechanical twinning. Ferroelastic twin patterns are difficult to control by this method because the required slit orientations are not parallel to domain-wall directions.
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  • 18
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 356-356 
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  • 19
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 502-503 
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  • 20
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 503-503 
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  • 21
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 504-504 
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  • 22
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 507-508 
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  • 23
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 508-509 
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  • 24
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 509-510 
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  • 25
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 184-190 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    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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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    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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  • 27
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    Applied crystallography online 10 (1977), S. 203-205 
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    Topics: Geosciences , Physics
    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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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 209-210 
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  • 29
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 10 (1977), S. 211-211 
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  • 30
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    Applied crystallography online 10 (1977), S. 213-219 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    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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    Topics: Geosciences , Physics
    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 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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  • 40
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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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  • 41
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    Applied crystallography online 19 (1986), S. 25-27 
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    Notes: Scattering exponents are discussed for systems of power-law polydisperse surface and mass fractals. It is found that the scattering exponent for power-law polydisperse mass fractals lies on the interval [0, d] and always depends on the mass fractal dimension. The scattering exponent for power-law polydisperse surface fractals lies on [0, d + 1] and is independent of the surface fractal dimension for a large range of the polydispersity exponent.
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  • 42
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    Applied crystallography online 19 (1986), S. 28-33 
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    Notes: This paper describes a powerful preliminary to various least-squares programs for finding the exact crystal orientation for the oscillation method. It is well suited to cases of large initial misorientation. It uses the real-time rotation and clipping capabilities of the high-performance graphics system PS300 from Evans & Sutherland. A program has been written that performs a geometrical inversion of reciprocal space through its origin and manipulates this transformed image in place of the direct one. The Ewald sphere is thus transformed into a plane that can be superimposed on the film. The crossing of any reciprocal-lattice point through the Ewald sphere is then replaced by the crossing of its transform through the film plane. Clipping allows elimination of all the points too far away from this plane, i.e. those that are not in a diffraction condition. Determination of the correct orientation is achieved by superimposing the inverted reciprocal-lattice image on the corresponding transformed image of the observed film.
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  • 43
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    Applied crystallography online 19 (1986), S. 34-38 
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    Notes: The convolution of the various contributions to X-ray intensity distribution curves measured in lattice-parameter determination leads to peak shifts and, hence, to systematic errors in the case that at least one of the contributing curves is asymmetric. For perfect crystals, depending on the collimator divergence, this effect may reach the order of magnitude of the refraction correction. It is caused by the asymmetry of the spectral distribution curve, which includes intrinsic asymmetry, dispersion and angle dependence of intensity (ADI). For imperfect crystals characterized by orientation and interplanar-spacing distributions, the distribution curves should be measured in order to correct accurately the peak shift. Examples of simulation calculations are given for Si, Cu Kα1, Bond method for various reflections of perfect crystals and for crystals having orientation distributions, 444 reflection.
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  • 44
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    Applied crystallography online 19 (1986), S. 51-60 
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    Topics: Geosciences , Physics
    Notes: This paper is an extension of the preceding one and deals with the problem of assessing the potential accuracy of low-resolution crystallographic analyses restricted to the same angular range as solution scattering studies. The mathematical treatment is very similar in the two papers; similarly, the final result takes the form of a curve relating the normalized variances of the positional and chromatic structure parameters. In the absence of `small-angle' data – these are utterly disregarded in routine protein crystallographic analyses – an ideal experiment performed on a low-density serum lipoprotein, under conditions similar to those that prevailed in the experimental study of methionyl t-RNA synthetase, is used as an illustration. The potential accuracy estimated for this putative crystallographic analysis is found to be quite close to that assessed for the solution scattering experiment. In the case of protein crystallographic analyses, the projection information associated with the `small-angle' reflections is estimated and it is shown that it amounts to a substantial fraction of the whole of the experimental information. More precisely, the average information per reflection is almost 40 times larger for the `small-angle' than for the other reflections. The conclusion is reached that 'small-angle' reflections should be involved in protein crystallographic analyses and it is suggested that in the early stage of the phasing process `small-angle' crystallographic data and solution scattering experiments be combined together to locate and orient the molecule(s) in the cell and to draw the molecular envelope.
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  • 45
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    Applied crystallography online 19 (1986), S. 39-50 
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    Topics: Geosciences , Physics
    Notes: The aim of this paper is to assess the potential accuracy of structure analyses based upon solution X-ray scattering experiments, before the structure problem is solved. In other words, an algorithm is sought expressing accuracy in terms of the experimental observations and associated errors, independently of the value of the structure parameters. The mathematical treatment involves five steps: (a) Data reduction, namely the definition in experimental space of the degrees of freedom of the problem and the determination of their probability law. (b) Choice of representation of the structure consistent with the coarse resolution of solution scattering experiments; a set of sharp pseudo-atoms is adopted, so that the degrees of freedom in real space are the position and electron density of each pseudo-atom. (c) Introduction to a `virtual experiment' defined by a noise distorting the structure parameters, and determination of the corresponding probability law in the experimental space. (d) Comparison of the real and the virtual experiments, or more precisely of the probability laws of the degrees of freedom in experimental space, yielding a relation between the variances of the position and electron density uncertainties, the number of the pseudo-atoms and the value of the structure parameters. (e) Attenuation of the structure dependence via the introduction of a hypothesis of quasi-spherical symmetry, whose effect is to reduce the expression of the variances to a function of the experimental observations, independent of the knowledge of the structure of the particle. This analysis is applied to solution X-ray scattering experiments at variable contrast, interpreted within the framework of the invariant volume hypothesis. The final result takes the form of a curve relating the variances of the position and electron density uncertainties, divided by the number of pseudo-atoms. The example of a low-density serum lipoprotein is used to illustrate these results.
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  • 46
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    Applied crystallography online 19 (1986), S. 63-64 
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    Notes: The Voigt function is now recognized to be one of the best mathematical descriptions of the symmetrical component of the peak shape in constant-wavelength X-ray and neutron powder diffraction. The simpler pseudo-Voigt function has been used previously to provide an empirical fit to observed peak shapes. In this paper, a parameterization of this function is obtained to make it, to a very good approximation, equivalent to a Voigt function, and, additionally, it is described by the half-width parameters of the Gaussian and Lorentzian components of that Voigt function. This new construction allows for greater flexibility in peak-shape description and, in particular, allows for a more straightforward convolution of additional functional contributions into the `Voigt' component of a peak shape description.
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  • 47
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    Applied crystallography online 19 (1986), S. 61-62 
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    Notes: Screen-less oscillation photography is the method of choice for recording three-dimensional X-ray diffraction data for crystals of biological macromolecules. The geometry of an oscillation camera is extremely simple. However, the manner in which the reciprocal lattice is recorded in any experiment is fairly complex. This depends on the Laue symmetry of the reciprocal lattice, the lattice type, the orientation of the crystal on the camera and to a lesser extent on the unit-cell dimensions. Exploring the relative efficiency of collecting X-ray diffraction data for different crystal orientations prior to data collection might reduce the number of films required to record most of the unique data and the consequent amount of time required for processing these films. Here algorithms are presented suitable for this purpose and results are reported for the 11 Laue groups, different lattice types and crystal orientations often employed in data collection.
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  • 48
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    Applied crystallography online 19 (1986), S. 80-85 
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    Notes: The structures of the metastable phase Mn2Ga0.5As0.5 (m) and the stable phases Fe3GaAs and Co2Ga0.5As0.5 are isotypic with Ni2In. X-ray powder diffraction data are reported. Lattice constants and macroscopic densities were measured in the entire range of homogeneity. Crystal chemical parameters of these ternary phases and of the quasi-homologous isovalent phases are compared and discussed from the point of view of the valence-electron concentration and of the number of atoms in the unit cell. It is concluded that the valence-electron concentration is a very important but not a sufficient energetic factor for the stability of phases with the Ni2In structure.
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  • 49
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    Applied crystallography online 19 (1986), S. 86-89 
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    Notes: An accurate value of the lattice parameter of the spinel ferromagnetic semiconductor HgCr2Se4 has been determined at different temperatures, ranging from 298 to 770 K, by X-ray powder diffraction. The data have been used to evaluate the coefficient of thermal expansion, α, at various temperatures. The temperature dependence of the coefficient of expansion can be represented by the equation α = 10.059 × 10−6 − 1.862 × 10−8 T + 3.017 × 10−11 T2, where T is the temperature in K. The diffraction pattern of HgCr2Se4, obtained at 785(5) K, was completely different from that at room temperature. The high-temperature phase persisted up to 900 K, and above this the compound decomposed. Furthermore, the new phase was retained when the sample was cooled from 900 K to room temperature. These results suggest an irreversible structural phase transformation in HgCr2Se4 at 785 K. An attempt is made to explain this interesting high-temperature thermal behaviour of HgCr2Se4 in relation to its structure and other physical properties.
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    Applied crystallography online 19 (1986), S. 90-91 
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    Notes: The efficient use of crystallographic databases necessitates the use of statistical techniques. CAMAL is a library of Fortran subroutines for performing simple and multivariate statistical calculations. The library is intended for use with the Cambridge Structural Database and is distributed by the Cambridge Crystallographic Data Centre.
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  • 51
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    Applied crystallography online 19 (1986), S. 101-104 
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    Notes: An interactive graphics program for the Evans & Sutherland PS330 has been written to display and index screenless X-ray oscillation films from macromolecular crystals with unit-cell edges of at least 500 Å. ALIGN, a Fortran program which works in conjunction with M. G. Rossmann's program OSCMGR, accurately displays densitometered reflection intensities, provides the required transformation between predicted and observed reflection coordinates, and is useful in determining crystal mosaicity and detecting unit-cell changes.
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    Applied crystallography online 19 (1986), S. 123-130 
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    Notes: Ni–Ti multilayers were fabricated in an r.f. sputtering system. Reflectivities of the multilayers were measured with a neutron beam having a beam divergence of 0.29 mrad and a beam width of 0.32 mm. Reflectivities of the multilayers and their diffraction properties were compared with results obtained from the dynamical theory for perfect multilayers. Attempts were then made to minimize the imperfections in multilayers and obtain good-reflectivity multilayers with small d spacings. Multilayers with d spacings from 60 Å up could be fabricated with reflectivities between 0.95 and 1.00.
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    Applied crystallography online 19 (1986), S. 131-133 
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    Notes: A rotation function is formulated in terms of a Fourier–Bessel-series expansion of the Patterson coefficients of the search model. The function provides an efficient algorithm for performing rotational analyses of small molecules on computers with limited memory and storage requirements.
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  • 54
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    Applied crystallography online 19 (1986), S. 134-139 
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    Notes: `Post-refinement' is a technique used to compare the intensity of partially recorded reflections on oscillation photographs with their full intensity observed elsewhere on the same or a different film. A reflection's partiality depends on crystal orientation, crystal cell dimension and crystal mosaicity, and post-refinement is a very sensitive tool for the refinement of these parameters. A previous paper [Rossmann, Leslie, Abdel-Meguid & Tsukihara (1979). J. Appl. Cryst. 12, 570–581] describes how post-refinement can be applied to data derived from a set of oscillation films. In this paper the technique has been extended to the refinement of anisotropic beam divergence and wavelength dispersion as is normally found on synchrotron sources. In an example it is shown that post-refinement is sufficiently sensitive to detect small wavelength variations due to changes in temperature of the monochromating crystal.
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    Applied crystallography online 19 (1986), S. 140-141 
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    Notes: Long dislocations with Burgers vectors along 〈111〉 are unusual in f.c.c. lattices. X-ray topographs have been obtained of as-grown GaAs crystals doped with 1020 atoms cm−3 of In, where the usual extinction criterion g.b = 0 leads to this type of defect. However, for several g satisfying the condition g.b = 0 with b = a [111], the images of these dislocations were still clearly visible. Comparison between experimental and computer-simulated X-ray topographic sections of these defects confirms the existence of Burgers vectors along 〈111〉.
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  • 56
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    Notes: The indexed X-ray diffraction powder data of 1,4-epoxy-4-[(4-nitrophenyl)methyl]-1-phenyl-1H-2,3-benzodioxepin-5(4H)-one (OZONO, C22H15NO6) and 1,4-epoxy-4-[(4-bromophenyl)methyl]-1-phenyl-1H-2,3-benzodioxepin-5(4H)-one (OZOBR, C22H15BrO4) are reported. OZONO and OZOBR crystallize in the monoclinic space groups P21/c and P21/a, respectively. The cell constants are a = 8.200 (4), b = 14.574 (6), c = 15.908 (7) Å, β = 100.30 (3)°, V = 1870.5 Å3, Dm = 1.36 (1), Dx = 1.38 Mg m−3 for OZONO and a = 12.217 (5), b = 8.945 (2), c = 17.062 (5) Å, β = 96.85 (2)°, V = 1851.2 Å3, Dm = 1.49 (1), Dx = 1.52 Mg m−3 for OZOBR. The quantitative figures of merit (FN) are F20 = 62(0.007, 48) and F26 = 28(0.016, 58) deg−1, respectively. The JCPDS Diffraction File No. for OZONO is 36-1988 and for OZOBR 36-1989.
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    Applied crystallography online 19 (1986), S. 143-143 
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    Applied crystallography online 19 (1986), S. 144-144 
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    Applied crystallography online 19 (1986), S. 181-187 
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    Notes: A model is proposed for calculating the Rayleigh-wave velocity as obtained by an acoustic lens, taking into account the anisotropy of the material under study and the profile of the miniature acoustic probe. The results obtained by this model on different `cuts' of single-crystal silicon agree with both those published in the literature and our own experimental results. In addition, the model has been applied to the non-destructive thickness measurement of opaque thin films deposited on different anisotropic substrates. More significantly, using the model and experimental acoustic material signature (AMS) curves obtained with this acoustic measurement system, the thickness of tungsten thin films deposited on silicon (100) have been measured. The results are in good agreement with measurements made using a Rutherford back-scattering technique.
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    Applied crystallography online 19 (1986), S. 188-194 
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    Notes: The diffuse scattering in a volume in reciprocal space from NbC0.72 was measured on an absolute scale at two synchrotron sources (in the US and in Japan) and with a high-intensity rotating-anode source (in Japan). The shape and actual absolute intensities agreed to a few percent. Special problems associated with such measurements at a synchrotron are noted, especially with an insertion device. The high resolution possible at such sources reduces the need for an evacuated sample chamber. Detailed measurements can be completed in 1–2 d, making such studies much more accessible than is possible with sealed-tube X-ray generation.
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    Applied crystallography online 19 (1986), S. 202-202 
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    Notes: The powder data for p-bromochlorobenzene/p-dibromobenzene mixed crystals [pBCB]x[pDBB]1 − x at 293 K are reported; their thermal stability at 293 K is given. Vertical diffractometer, graphite monochromator, Cu Kα, λ = 1.54056 Å. They are all isomorphous, monoclinic, P21/a with Z = 2. a = 15.176(6), b = 5.847(3), c = 4.078(2) Å, β = 112.57(3)°, V = 334.2 Å3, Dx = 1.947 Mg m−3 for [pBCB]0.90[pDBB]0.10; JCPDS No. 36-1975. a = 15.222 (7), b = 5.847 (3), c = 4.083(2) Å, β = 112.60(3)°, V = 335.5 Å3, Dx = 1.984 Mg m−3 for [pBCB]0.80[pDBB]0.20; JCPDS No. 36-1974. a = 15.260(5), b = 5.839(2), c = 4.084(2) Å, β = 112.57(1)°, V = 336.1 Å3, Dx = 2.024 Mg m−3 for [pBCB]0.70[pDBB]0.30; JCPDS No. 36-1973. a = 15.298(4), b = 5.845(3), c = 4.091(2) Å, β = 112.60(2), V = 337.7 Å3, Dx = 2.058 Mg m−3 for [pBCB]0.60[pDBB]0.40; JCPDS No. 36-1972. a = 15.340(4), b = 5.844(2), c = 4.092(2) Å, β = 112.60(2)°, V = 338.7 Å3, Dx = 2.096 Mg m−3 for [pBCB]0.50[pDBB]0.50; JCPDS No. 36-1971. a = 15.370(5), b = 5.843(2), c = 4.097(2) Å, β = 112.62(2)°, V = 339.6 Å3, Dx = 2.134 Mg m−3 for [pBCB]0.40[pDBB]0.60; JCPDS No. 36-1970. a = 15.404(6), b = 5.840(2), c = 4.100(2) Å, β = 112.67(2)°, V = 340.4 Å3, Dx = 2.172 Mg m−3 for [pBCB]0.30[pDBB]0.70; JCPDS No. 36-1969. a = 15.437(5), b = 5.842(2), c = 4.103(2) Å, β = 112.66(2)°, V = 341.4 Å3, Dx = 2.209 Mg m−3 for [pBCB]0.20[pDBB]0.80; JCPDS No. 36-1968. a = 15.468(4), b = 5.838(2), c = 4.104(2) Å, β = 112.70(2)°, V = 341.9 Å3, Dx = 2.249 Mg m−3 for [pBCB]0.10[pDBB]0.90; JCPDS No. 36-1967.
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    Applied crystallography online 19 (1986), S. 222-223 
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    Notes: The treatment of the angular errors arising in a four-circle diffractometer from the displacement of the detector slit and collimator from the equatorial plane is described. The method affords an accurate means of assessing and correcting the displacement from measured setting angles.
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    Applied crystallography online 19 (1986), S. 208-213 
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    Notes: Apparatus for collecting X-ray diffraction data from protein crystals at pressures up to 0.2 GPa is described. The modified techniques required for crystal mounting, determination of crystal orientation in the beryllium pressure cell, and centering in the X-ray beam are described. Special attention is required for intensity absorption corrections due to the marked attenuation (90%) of the beam. Data have been collected from tetragonal hen egg white lysozyme crystals at 1000 atm to 2.0 Å nominal resolution using Cu Kα radiation (1 atm = 1.01325 × 105 Pa). The crystals, crystallized in 0.86 M NaCl, require 1.4 M NaCl in the stabilizing solution to prevent cracking at several hundred atmospheres and higher. The crystals show no measurable hysteresis when cycled through several 1 to 1000 atm transitions. Altered intensities relaxed to their new value within 1 min on pressurization, but required about 90 rain to recover their starting values on pressure release. The unit-cell volume decreases 1.1% at 1000 atm.
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    Applied crystallography online 19 (1986), S. 217-221 
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    Notes: Quantitative phase analysis of a system of n phases can be effected without the need for calibration standards provided at least n different mixtures of these phases are available. A series of linear equations relating diffracted X-ray intensities, weight fractions and quantitation factors coupled with mass balance relationships can be solved for the unknown weight fractions and factors. Uncertainties associated with the measured X-ray intensities, owing to counting of random X-ray quanta, are used to estimate the errors in the calculated parameters utilizing a Monte Carlo simulation. The Monte Carlo approach can be generalized and applied to any quantitative X-ray diffraction phase analysis method. Two examples utilizing mixtures of CaCO3, Fe2O3 and CaF2 with an α-SiO2 (quartz) internal standard illustrate the quantitative method and corresponding error analysis. One example is well conditioned; the other is poorly conditioned and, therefore, very sensitive to errors in the measured intensities.
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    Applied crystallography online 19 (1986), S. 377-381 
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    Notes: It is shown that in fixing the crossed Nicols positions a systematic error must invariably be introduced caused by the parasitic ellipticities of the polarizer and analyzer and the refraction of the light beam by the specimen. A method has been derived by which this systematic error can be removed from the original HAUP method. The improved method has been successfully applied to the measurement of the temperature dependence of the gyration-tensor component g23 of [N(CH3)4]2ZnCl4, although it is as small as 10−7. The study of optical activity shows directly that the order parameter of the incommensurate phase of the (NH4)2SO4 family is complex and that a phason exists in this phase. It can be shown that the optical activity of the incommensurate phases can be classified into three types, [N(CH3)4]2ZnCl4 corresponding to the case where the nearly commensurate domains are optically active. The extensive usefulness of optical activity to the study of phase transitions is suggested.
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    Applied crystallography online 19 (1986), S. 382-389 
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    Notes: Optical diffraction patterns are presented which illustrate the effect of multi-site correlations on the diffraction pattern of a model disordered alloy consisting of different sized atoms placed on a simple square lattice. Monte Carlo methods were used to apply size-effect distortions to a number of example lattices containing various multi-site correlations. The presence of a four-site correlation between the four sites of the unit square resulted in correlations between the atomic displacements transverse to the correlation direction, and this resulted in clearly discernible extra diffuse peaks. Even though the magnitude of the four-site correlation was close to the physical limit for such a term the effect on the diffraction pattern was relatively small, the major component still being the sinusoidal modulations of the simple `size effect' which depend purely on the two-site correlations. The introduction of a three-site correlation between three of the four sites of the unit square, on the other hand, resulted in a substantial contribution to the scattering in the form of additional sinusoidal modulations along a diagonal direction.
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 390-394 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Instrumentation has been developed for collection of three-dimensional X-ray and neutron diffraction data at temperatures below the boiling point of liquid nitrogen. A closed-cycle two-stage refrigerator has been mounted on the φ shaft of a four-circle goniometer. The sample crystal is attached to the nominal 10 K station. The refrigerator mount functions as a goniometer head without arcs. The x−y−z centering device has a range of ± 5 mm for the z direction along the φ axis and ± 2 mm along x and y. Dovetails and eccentrics with narrow tolerances allow a precise firmly lockable centering of the crystal. The whole refrigerator unit undergoes all the normal φ, χ and ω movements during data collection without any rotating vacuum seals. These are usually integral vulnerable parts of existing liquid-helium-temperature cryocoolers. When refrigeration is not required, the cryo-unit can be dismounted in a few minutes and replaced by a device for mounting an ordinary goniometer head for room-temperature data collection. Thus, the system is simple, robust and easy to operate, both at room temperature and at cryogenic temperatures. Furthermore, the use of a closed-cycle refrigerator makes the system more economical than comparable cryocooler systems based on flow cryostats.
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 484-485 
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    Topics: Geosciences , Physics
    Notes: The lattice expansion of four Ag–Al alloys of different composition has been determined by X-ray measurements. The alloys, which contain 5.8, 9.2, 15.8 and 18.2 at.% Al, have been investigated in the temperature range 303–928 K. αav for the four compositions are 20.41, 19.69, 19.93 and 20.37 × 106 K−1.
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 482-484 
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    Topics: Geosciences , Physics
    Notes: The standard procedure for indexing oscillation photographs makes use of the partial reflections from two Laue photographs of a crystal taken with the incident beam parallel to any two principal axes of the crystal. A procedure is described using a graphics terminal of a microcomputer to display the calculated and observed diffraction patterns for an oscillation photograph and to examine visually all necessary rotations to get the best orientation matrix for the crystal. This method is particularly useful when the crystal is sensitive to X-rays and not easily amenable to setting photographs or Laue photographs.
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 486-486 
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    Topics: Geosciences , Physics
    Notes: Guinier powder patterns [λ(Cu Kα1) = 1.5406 Å] of UPO5 and UAsO5 have been indexed. UPO5 is triclinic. The cell dimensions are: a = 5.472(2), b = 5.646(2), c = 7.027(1) Å, α = 87.39(2), β = 93.39(2), γ = 106.51(1)°, V = 207.7 Å3, Z = 2, Dx = 5.58 g cm−3. The new compound UAsO5 appears monoclinic. The unit cell has dimensions: a = 8.833(2), b = 6.858(1), c = 7.151(1) Å, β = 96.88(1)°, V = 430.1 Å3, Z = 4, Dx = 6.07 g cm−3. The space group is P21/c. The data show the presence of a strong triclinic C subcell: a = 5.591(1), b = 5.591(1), c = 7.151(1) Å, α = 84.57(1), β = 95.43(1), γ = 104.35(1)°, which suggests that both compounds are structurally related. The JCPDS Diffraction File No. for UPO5 is 37-1462 and for UAsO5 37-1461.
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 486-488 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The restrained least-squares refinement procedure of Hendrickson & Konnert [Hendrickson (1985). Methods in Enzymology, Vol. 115, edited by H. W. Wyckoff, C. H. W. Hirs & S. N. Timasheff, pp. 252–270. Orlando: Academic Press] has been implemented on a Digital Equipment Corporation VAX 11/780 equipped with a 30 MFLOP (million floating point operations per second) Numerix MARS-432 array processor. The modified program executes in only one twentieth of the time required for the unmodified version on the same VAX and an estimated half of the time required for execution on an IBM 3081.
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 491-491 
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 488-491 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A program is presented that solves crystal structures completely using Patterson function, symmetry minimum function, atomic minimum superposition and advanced Fourier methods. The program works most efficiently for structures with one or several heavier atoms in the asymmetric unit.
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 19 (1986), S. 491-492 
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    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 42 (1986), S. 821-823 
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    Acta crystallographica 42 (1986), S. 838-840 
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    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 42 (1986), S. 847-849 
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    Acta crystallographica 42 (1986), S. 853-856 
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    Acta crystallographica 42 (1986), S. 856-860 
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    Acta crystallographica 42 (1986), S. 862-864 
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    Acta crystallographica 42 (1986), S. 864-866 
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    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 42 (1986), S. 915-917 
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    Acta crystallographica 42 (1986), S. 1868-1870 
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    Acta crystallographica 42 (1986), S. 1870-1872 
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    Acta crystallographica 42 (1986), S. 1856-1859 
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    Acta crystallographica 42 (1986), S. 1872-1874 
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    Acta crystallographica 42 (1986), S. 1884-1886 
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    Acta crystallographica 42 (1986), S. 1878-1880 
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    Acta crystallographica 42 (1986), S. 1887-1889 
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    Acta crystallographica 42 (1986), S. 1886-1887 
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    Acta crystallographica 42 (1986), S. 1889-1890 
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    Acta crystallographica 42 (1986), S. 1875-1876 
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    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 42 (1986), S. 1876-1878 
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 685-685 
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    Notes: This report lists nomenclature recommendations resulting from a six-year study of problems common to the disciplines of mineralogy and crystallography. The recommendations include definitions of polytypism, topotaxy, syntaxy, and epitaxy, certain criteria for mineral names, preferred format for chemical formulae, and preferred symbols for crystallographic axes and repeat distances. Two recommended systems of structural symbols to be used to differentiate polytypes are presented.
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    Acta crystallographica 33 (1977), S. 685-686 
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 687-689 
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    Notes: A faulted 4H structure of CdI2 gives a diffraction pattern composed of sharp spots and diffuse streaks. The structure was solved by assuming that the sharp spots come from the 'average structure' and the diffuse streaks from one-dimensional disorder.
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 697-701 
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    Notes: It is assumed that a crystal structure P1 is fixed and that the 31 non-negative numbers R1, R2, . . ., R6; R12, R13, . . ., R56; R123, R124, . . ., R156 are also specified. The random variables (vectors) h, k, 1, m, n, p are assumed to be uniformly and independently distributed in the regions of reciprocal space defined by and |Eh| = R1, |Ek| = R2, . . . , |Ep| = R6; (1) |Eh + k| = R12, |Eh + l| = R13, . . . , |En + p| = R56; (2) |Eh + k + l| = R123, |Eh + k + m| = R124, . . . , |Eh + n + p| = R156; (3) and h + k + l + m + n + p = 0. (4) Then the structure invariant φ = φh + φk + φl + φm + φn + φp, as a function of the primitive random variables h, k, l, m, n, p, is itself a random variable, and its conditional probability distribution, given (1), (2) and (3), is derived from the main result of the previous paper [equation (3.1); Fortier & Hauptman (1977). Acta Cryst. A33, 694-696.] and compared with the distribution when only (1) is given. The distribution leads to estimates for cos φ in terms of the 31 magnitudes (1), (2) and (3).
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