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  • 1
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 493-497 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A computer-based method of X-ray quantitative phase analysis which utilizes the whole powder diffraction pattern including overlapping diffractions is described. The measured intensities are compared with those obtained from the calculations based on single-crystal investigations. Three examples are included showing the analyses of artificially prepared mixtures of quartz, micas, chlorites, carbonates and kaolinite.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 20 (1987), S. 320-322 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The lattice parameter of the title compound was found from X-ray Rietveld refinement to be 12.5755(1) Å; in addition to the diffractometer zero point, the specimen surface displacement was also varied. The estimated atomic positions of O and H atoms obtained from several refinements are in agreement with the values reported previously either from neutron or X-ray data. The degree of serial correlation in residuals was evaluated using the Durbin–Watson d statistic.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 26 (1993), S. 140-141 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A new version of the program DIFK [Weiss, Krajícek, Smrcok & Fiala (1983). J. Appl. Cryst. 16, 493–497] has been developed for use on an IBM-compatible personal computer (PC). The main strengths of the program are (i) calculation of the diffraction patterns of mixtures of up to five phases, (ii) searching for real maxima resulting from the coincidence of several diffractions, (iii) modelling the influence of preferred orientation and (iv) the performance of these calculations for different diffraction geometries. Besides a standard printout the program also produces files in the HPGL format.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    s.l. ; Stafa-Zurich, Switzerland
    Materials science forum Vol. 378-381 (Oct. 2001), p. 600-605 
    ISSN: 1662-9752
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 48 (1992), S. 1831-1832 
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 6
    ISSN: 1432-2021
    Keywords: Key words Ab initio ; Periodic HF ; Layer silicates ; Lizardite ; Cronstedtite
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract  A 2-D periodic ab initio Hartree–Fock LCAO study was performed on Fe-substituted 1:1 sheet silicate, lizardite. The atomic orbitals were described by large-core pseudopotentials (Fe atoms) and a sp basis set (the other atoms). Calculated atomic charges and the results of bond population analysis indicate that the Fe-O bond was as ionic as the Mg-O. This hypothesis was supported by calculated density of states and electron density maps. Increasing Fe for Mg substitution changed the shape of projected density of states (PDOS) of O(p) orbitals.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Physics and chemistry of minerals 21 (1994), S. 401-406 
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Periodic ab initio Hartree-Fock LCAO calculations have been carried out on the two dimensional sheet of SiO4 tetrahedra, representing one of the basic constituting units of layer silicates, using Huzinaga's DZP basis sets. The influence of the basis set on the chemical bonding picture is characterized by Mulliken atomic charges and by electron density maps. Silicon atomic charges ∼ +1.6 ¦e¦ are more realistic than those ∼ +2.4 ¦e¦ reported for smaller basis sets. The silicon d orbital population is found to be 0.6 in close agreement with molecular data. Electron density maps indicate the absence of charge density in the center of the ditrigonal cavity. The charge buildup of nonbonding basal oxygen orbitals is directed mainly downwards perpendicular to the sheet plane.
    Type of Medium: Electronic Resource
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  • 8
    ISSN: 1573-4803
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract The phase transformation of δAl2O3 occurring in Saffil fibres during their infiltration with molten Mg-8 wt% Li alloy was studied by secondary ion mass spectroscopy, X-ray diffraction and infrared spectroscopy methods. It has been shown, that lithium penetrates very quickly into the whole fibre volume, attaining up to Li/Al ≈ 0.25–0.30 ion ratio. The metastable spinel-like compound, γ(Li), was formed by incorporation of Li+ ions into the δAl2O3 lattice in which the basic spinel structure unit has been assigned by the formula Al8 [Al(40−x)/3□(8−2x )/3]Li x ]O32. During long-term annealing, a further transformation γ(Li) → LiAl5O8 proceeded, and LiAlO2 aluminate was also identified in Saffil fibres with high Li/Al concentration ratio values. In parallel with lithium, magnesium also penetrated the Saffil fibres within an infiltration period; however, the incorporation of magnesium into the spinel lattice has not been observed.
    Type of Medium: Electronic Resource
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