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  • 1
    Online Resource
    Online Resource
    Chemistry and Physics of Terrestrial Planets. (1986)
    New York, NY :Springer,
    Details
    Keywords: Planets. ; Electronic books.
    Type of Medium: Online Resource
    Pages: 1 online resource (416 pages)
    Edition: 1st ed.
    ISBN: 9781461249283
    Series Statement: Advances in Physical Geochemistry Series ; v.6
    URL: https://ebookcentral.proquest.com/lib/geomar/detail.action?docID=6562380
    DDC: 551
    Language: English
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    GEOMAR EBL
  • 2
    Electronic Resource
    Electronic Resource
    Hydrogen bonding in the crystalline state. Crystal structure of CaHAsO4.3H2O (1973)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 29 (1973), S. 90-96 
    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/S0567740873002025
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Calculation of elastic constants by the method of crystal static deformation (1985)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 41 (1985), S. 494-500 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The contribution of homogeneous lattice deformations (neglecting internal strains) to elastic properties of crystals with triclinic or higher symmetry is examined. The deformed lattice constants are expressed as functions of the components of the finite Lagrangian strain tensor, and their derivatives are calculated. Thus equations are obtained that relate the second-order elastic constants to first and second partial derivatives of the static crystal energy with respect to unit-cell parameters. With the assumption of a two-body Born-type interatomic potential, the energy derivatives were calculated analytically, and a rigid-body approximation was introduced to account for molecular groups in the crystal structure. Test computations of elastic constants were performed for MgF2 (rutile-type), benzene and naphthalene, using literature potential parameters optimized on structural data; results are discussed with respect to adequacy of the potentials and of the approximations of the model used.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767385001052
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    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Crystal elasticity and inner strain: a computational model (1989)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 45 (1989), S. 20-25 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The internal strain induced in a crystal structure by lattice deformation was considered. A suitable rotationally invariant representation was introduced and the corresponding contribution to the elastic constants was calculated. The method is based on the use of crystallographic rather than Cartesian atomic coordinates as variables of energy derivatives, with full exploitation of space-group symmetry and no constraint on the lattice geometry. A two-body Born interatomic potential was assumed, for both ionic and molecular crystals; energy derivatives of electrostatic lattice sums were calculated with the Ewald series. Molecular groups are treated within a rigid-body scheme based on Eulerian angles and translations as inner strain variables. Results of computations of Mg2SiO4 (forsterite) are reported, and the importance of optimizing the potential parameters against experimental data is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767388008748
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    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Crystal structure of Ca5(HAsO4)2(AsO4)2.9H2O (guérinite) (1974)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 1789-1794 
    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/S0567740874005814
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Generalization of Baur's correlations between bond length and bond strength in inorganic structures (1973)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 29 (1973), S. 2006-2009 
    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/S0567740873005947
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    Paper (German National Licenses)
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  • 7
    Electronic Resource
    Electronic Resource
    Hydrogen bonding in the crystalline state. NaH2PO4, a crystal structure with a short symmetrical hydrogen bond (1974)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 1-6 
    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/S0567740874002111
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    Paper (German National Licenses)
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  • 8
    Electronic Resource
    Electronic Resource
    DTA study for clarifying the role of silver in the formation of Bi-2223 phase in Ag-Sheathed tapes (1994)
    Springer
    Il nuovo cimento della Società Italiana di Fisica 16 (1994), S. 1665-1670 
    Details
    ISSN: 0392-6737
    Keywords: Superconducting magnets and magnetic levitation devices ; superconducting cables and conductors ; Superconducting perovskites and related structures ; Conference proceedings
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Summary The role of silver in catalysing and promoting the textured growth of 2223 phase in Ag-sheathed (Powder In Tube) tapes, starting from a precursor «bi-component» powder, constituted by Bi-2212 and other mixed oxides, was investigated in detail by means of DTA and X-ray analyses at the different stages of the annealing of the tapes. By monitoring the reaction it was possible to show how the presence of silver modifies the thermal behaviour of the reactants. The reduction of the temperature at which a liquid phase is formed is believed to be the key mechanism through which the presence of silver enhances the overall conversion to 2223 phase. This temperature decrease was shown (for the first time, to our knowledge) to be active only as long as some precursor (unreacted) powder was present, and not on fully reacted 2223 phase. Further investigation on 2212 phase and the other mixed oxides, separately analysed by DTA, clarified that only the thermal behaviour of the former was modified by the presence of silver. An explanation based on oxygen unbalancing in the material possibly induced, at the annealing temperature, by the presence of silver, is suggested: as a consequence of the very high solubility of oxygen in silver at high temperature, O2 would be «pumped off» the superconducting 2212 phase, with the result of lowering its melting point.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02462157
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    Paper (German National Licenses)
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  • 9
    Electronic Resource
    Electronic Resource
    Interatomic potentials for CaCO3 polymorphs (calcite and aragonite), fitted to elastic and vibrational data (1992)
    Springer
    Physics and chemistry of minerals 19 (1992), S. 80-87 
    Details
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Calcite and aragonite have been modeled using rigid-ion, two-body Born-type potentials, supplemented by O-C-O angular terms inside the CO3 groups. A shell model has also been developed for calcite. Atomic charges, repulsive parameters and force constants have been optimized to reproduce the equilibrium crystal structures, the elastic constants and the Raman and infrared vibrational frequencies. The rigid-ion potential RIM (atomic charges:z O= -0.995e,z C = 0.985e,z Ca = 2.0e) fitted to calcite properties is able to account for those of aragonite as well. Experimental unit-cell edges, elastic constants, internal and lattice frequencies are reproduced with average relative errors of 2.1, 5.5, 2.4, 15.1% for calcite and of 0.2, 19.4, 2.5, 11.8% for aragonite, respectively. The RIM potential is suitable for thermodynamic and phase diagram simulations in the CaCO3 system, and is discussed and compared to other potentials.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00198605
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    Paper (German National Licenses)
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  • 10
    Electronic Resource
    Electronic Resource
    Quantum-mechanical Hartree-Fock study of calcite (CaCO3) at variable pressure, and comparison with magnesite (MgCO3) (1993)
    Springer
    Physics and chemistry of minerals 20 (1993), S. 104-110 
    Details
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract The static crystal energy of calcite and its structure configuration as functions of pressure were determined by ab initio all-electron periodic Hartree-Fock calculations (CRYSTAL code). Ca, O and C atoms were represented by 22, 18 and 14 atomic orbitals, respectively, in form of contracted Gaussian-type functions. Comparison between theoretical and experimental data was performed for binding energy, equilibrium unit-cell and bond lengths, bulk modulus and C 33 and C 11 + C 12 elastic constants, and vibrational frequency of the symmetrical C-O stretching mode. The agreement is generally satisfactory. A larger compressibility is observed for structural parameters of calcite than for those of magnesite coming from a similar calculation. The Ca-O and C-O chemical bonding was characterized by electron density maps and by Mulliken atomic charges; these are discussed and compared to values determined by empirical fitting of Born-type interatomic potentials.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00207203
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    Paper (German National Licenses)
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