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  • 1
    Electronic Resource
    Electronic Resource
    Crystal Structures of Fast Ion Conductors (1982)
    Palo Alto, Calif. : Annual Reviews
    Annual Review of Materials Research 12 (1982), S. 351-376 
    Details
    ISSN: 0084-6600
    Source: Annual Reviews Electronic Back Volume Collection 1932-2001ff
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1146/annurev.ms.12.080182.002031
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  • 2
    Electronic Resource
    Electronic Resource
    PROMETHEUS. A program system for investigation of anharmonic thermal vibrations in crystals (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 358-358 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: PROMETHEUS is a Fortran IV program system for investigation of anharmonic thermal vibrations in crystals, using elastic X-ray or neutron data. Three different anharmonic temperature-factor equations can be used, one of them up to sixth-order terms. The corresponding probability densities and mean effective atomic potentials can be calculated. Programs for correction of isotropic thermal diffuse scattering and of isotropic and anisotropic extinction are included. Fast averaging of symmetrically equivalent reflections combined with extended reflection statistics is possible. Calculations of Fourier syntheses and their errors and of Patterson functions can be carried out and the corresponding contour maps can be plotted.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889883010560
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  • 3
    Electronic Resource
    Electronic Resource
    Influence of high hydrostatic pressure on the crystal structure of BaFCl in the pressure range up to 6.5 GPa (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 401-404 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768183002633
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  • 4
    Electronic Resource
    Electronic Resource
    A uniaxial stress apparatus for single-crystal X-ray diffraction on a four-circle diffractometer: application to silicon and diamond (1982)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 15 (1982), S. 148-153 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An apparatus for applying uniaxial stress to a single-crystal has been constructed. The stress is produced by turning a differential screw and is measured by a strain gauge. The device fits on a goniometer of a four-circle diffractometer and can rotate around all three axes of the goniometer without restrictions. The lattice constants of Si stressed along [111] were measured and compared with ultrasonically measured elastic constants. The internal stress parameter ξ was calculated from changes of the intensity of the 600 reflection: ξ = 0.74 ± 0.04, larger than the value generally accepted (ξ = 0.64 ± 0.04). The implications of this unexpected result are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889882011698
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  • 5
    Electronic Resource
    Electronic Resource
    Anharmonic thermal vibrations and atomic potentials in lead fluoride (β-PbF2) as a function of temperature (1982)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 729-733 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Bragg intensities of β-PbF2 (with the cubic fluorite structure) have been measured in the step-scan mode up to sin θ/λ = 1.17 Å-1 at 295, 461 and 625 K by X-ray diffraction: a = 5.925 (2), 5.952 (2), 5.982 (4) Å, respectively; R = 0.013 for 103 reflections, 0.015 for 103 reflections, 0.018 for 106 reflections, respectively. The intensities were used for the refinement of anharmonic temperature factors up to third order for F- and up to sixth order for Pb2+. The temperature-factor formalism was based on the Gram-Charlier expansion. The probability density function (p.d.f.) of the F- and Pb2+ ions were calculated from the coefficients of the anharmonic temperature factors. The p.d.f. maps gave clear evidence that the Pb2+ ions do not carry out isotropic thermal motion. The atomic potentials of the Pb2+ ions (derived from the p.d.f. maps) indicate that the thermal motion of the excited Pb2+ ions is strongly influenced by the repulsion terms along the Pb2+-F- bonds. The F- ions carry out their largest thermal vibrations along 〈111〉 towards the centre of the elementary cell.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739482001466
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  • 6
    Electronic Resource
    Electronic Resource
    Strukturverfeinerung von Sodalith, Na8Si6Al6O24Cl2 (1967)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 23 (1967), S. 434-436 
    Details
    ISSN: 0001-5520
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0365110X67002920
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  • 7
    Electronic Resource
    Electronic Resource
    Statistical approaches for the treatment of anharmonic motion in crystals. I. A comparison of the most frequently used formalisms of anharmonic thermal vibrations (1982)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 563-568 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Several statistical approaches to anharmonic motion are known, but there exists no comparison between different formalisms. Therefore the most common formalisms (potential, Edgeworth and Gram-Charlier expansions and α formalism) are compared with each other in part I of this series of papers. Mathematical shortcomings of the potential and Edgeworth expansions may lead to doubtful interpretations of the corresponding probability densities and the potentials. The a formalism works inefficiently in conventional crystallographic refinement programs; it tends to converge badly and its computation is very time consuming. The best results of all are obtained for the Gram-Charlier expansion, which can be easily expanded to tensors up to sixth rank.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739482001211
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  • 8
    Electronic Resource
    Electronic Resource
    Anharmonic potentials and pseudo potentials in ordered and disordered crystals (1984)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 668-675 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: An extension of existing structure-factor formalisms for anharmonic thermal motion in crystals and the corresponding one-particle potentials is presented and applied to ordered and disordered structures. A generalized probability density function (joint p.d.f.) is introduced and it is first shown that anharmonic temperature factors ('thermal motion') and split positions ('disorder') are mathematically equivalent in describing electron or nuclear densities. When probability densities are interpreted in terms of an effective one-particle potential, however, ordered and disordered structures show different behaviour. For ordered structures the effective one-particle potentials are found to be almost independent of temperature; for disordered structures one obtains a temperature-dependent pseudo potential. The different temperature dependence can be used to distinguish between order and disorder. Pseudo potentials are calculated for several types of disorder and compared with potentials derived from X-ray or neutron diffraction experiments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767384001379
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  • 9
    Electronic Resource
    Electronic Resource
    Investigation and interpretation of diffuse X-ray scattering in Li3N (1981)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 37 (1981), S. 219-226 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Diffuse X-ray scattering in Li3N has been investigated in the range 293 to 880 K with monochromatic Mo Kα radiation. Crystal and film were fixed during the exposure. Diffuse intensity in the form of rods and discs was found. It increased with increasing temperature but without change of its features. The diffuse intensity distribution was calculated for various temperatures on the basis of an anisotropic shell model. Good agreement with the experimental results was achieved. The anharmonic effects detected in the difference electron density were studied taking into account split positions for the Li ions. This simulation leads to only minor changes in the calculated intensity distribution which indicates that the diffuse intensity of Li3N is mainly caused by harmonic lattice vibrations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S056773948100051X
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  • 10
    Electronic Resource
    Electronic Resource
    Statistical approaches for the treatment of anharmonic motion in crystals. II. Anharmonic thermal vibrations and effective atomic potentials in the fast ionic conductor lithium nitride (Li3N) (1982)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 568-576 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Results of X-ray diffraction experiments on lithium nitride (Li3N) in the temperature range between 294 and 888 K show strong anharmonic effects. The deviations from harmonicity cannot be interpreted by interstitial sites or split positions. The application of an anharmonic temperature factor which is based on the Gram-Charlier expansion leads to an excellent fit of the data, whereas an anharmonic temperature factor, based on the Edgeworth series expansion, cannot fit the measurements in a satisfactory way. The corresponding anharmonic probability densities and the effective one-particle potentials are presented. The activation energy of the ionic conduction in Li3N perpendicular to the c axis and the thermal expansion of the lattice constant are derived from the potentials. These results agree well with results obtained by other experimental techniques. Therefore it is concluded that the potentials derived from elastic scattering experiments are physically meaningful.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739482001223
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