ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Physics and chemistry of minerals 19 (1993), S. 472-479 
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract A quasi-harmonic model has been used to simulate the thermodynamic behaviour of the CaCO3 polymorphs, by equilibrating their crystal structures as a function of temperature so as to balance the sum of inner static and thermal pressures against the applied external pressure. The vibrational frequencies and elastic properties needed have been computed using interatomic potentials based on two-body Born-type functions, with O-C-O angular terms to account for covalency inside the CO3 molecular ion. A good agreement with experimental data is generally shown by simulated heat capacity and entropy, while the thermal expansion coefficient seems to be more difficult to reproduce. The results obtained for aragonite are less satisfactory than those of calcite, but they are improved by using a potential specifically optimized on properties of that phase itself.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Physics and chemistry of minerals 19 (1992), S. 80-87 
    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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Physics and chemistry of minerals 19 (1992), S. 196-202 
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract A microscopic model is introduced to discuss the modulated structure of mullite. The oxygen vacancies of this aluminosilicate are known to play a central role. In particular, a single vacancy strongly orders its surrounding Al/Si tetrahedral sites. It is shown in this work that if two oxygen vacancies approach too closely to one another, their Al/Si “dressing” overlap. This situation results in repulsive interaction. The field of interaction between the vacancies is estimated with the use of an atomistic computer simulation. We use a Bragg-Williams type of theory to dicuss the ordering pattern of the vacancies. Due to “frustration” between the two dominant repulsive interactions, our model predicts a modulated phase transition in agreement with observation.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Physics and chemistry of minerals 24 (1997), S. 423-431 
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract  The structure and electronic properties of trigonal and orthorhombic boric oxide (B2O3) are studied using periodic ab initio Hartree-Fock method. The optimised structural parameters for two B2O3 polymorphs are in good agreement with experimental data. The analyses of their electronic structures provide insights into the chemical nature of the B–O bond and the way in which it changes with the coordination number around boron and oxygen. Our quantum-chemical study suggests that the orthorhombic form is more ionic than the trigonal form and that the coordination number of boron around oxygen plays a more dominant role than that of oxygen around boron in B2O3 crystals.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Physics and chemistry of minerals 27 (2000), S. 332-341 
    ISSN: 1432-2021
    Keywords: Key words Forsterite ; Atomistic simulation ; Adsorption of water ; Surface reactivity ; Morphology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract  We describe the application of atomistic simulation techniques to investigate the effect of associative and dissociative adsorption of water on the structures and stabilities of the low-index surfaces of forsterite. All surfaces are amenable to associative adsorption of water, while dissociative adsorption is energetically favourable on all but the non-dipolar {1 0 0} surface. Often, otherwise unstable (dipolar) surfaces are stabilised to a large extent by hydration, e.g. the dipolar {0 1 0} surface. However, on thermodynamic grounds we do not expect associatively adsorbed water to dissociate on all surfaces, as the energies released for dissociative adsorption of water on the non-dipolar {0 1 0} and {1 0 0} surfaces are less than those released for associative adsorption. As such, there is no energetic incentive for the associatively adsorbed water molecules to dissociate. The stabilities of the two terminations of the {0 1 0} surface, the main cleavage plane of forsterite, are reversed when hydroxylated, indicating that some dissolution of the magnesium ions may occur upon hydration, which is shown to be an exothermic process for both surface terminations. The equilibrium morphology was calculated as a way of assessing the change in surface energies. The experimental morphology of forsterite is adequately reproduced, suggesting that the relative stabilities of the surfaces, both unhydrated and hydroxylated, are calculated correctly.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Physics and chemistry of minerals 10 (1984), S. 236-243 
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract A mechanism for the solid state replacement of clinopyroxene by pyroxenoids has been derived from consideration of the crystal structures. The mechanism involves the propagation of partial dislocations, with Burgers vectors of 1/4 $$[2\bar 3\bar 1]$$ , through the clinopyroxene matrix to generate a resultant shear; the passage of one dislocation gives rise to a single chain-repeat unit of wollastonite in each silicate chain. Pyroxenoids may thus be formed from clinopyroxene by the periodic introduction of these dislocations on parallel slip-planes, and pyroxenoid to pyroxenoid inversions may proceed by the introduction and removal of such shears by the propagation of the correct combination of partial dislocations. The Burgers vectors for these dislocations in each of the pyroxenoid mineral structures has been calculated. A two step mechanism is proposed for clinopyroxene to bustamite, and pyroxenoid to bustamite inversions, which utilises the same shear as above which generates a wollastonite structure. The second step is a shear of 1/2[001] on the plane $$(1\bar 10)$$ of this wollastonite intermediate, to give a bustamite structure.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Physics and chemistry of minerals 18 (1991), S. 7-18 
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Infrared and Raman spectra of the quartz, rutile and amorphous forms of GeO2 have been recorded under pressure and/or temperature, in order to study the crystalline to crystalline — or amorphous — transformations of this compound in the solid state. X-ray diffraction data shown that crystalline quartz-GeO2 subjected to high pressure amorphizes. Infrared data are consistent with a gradual amorphisation of this compound at static pressures between 6 to 12 GPa at 300 K. With increasing pressure, the Ge-O distance appears to remain constant and amorphization is associated with a progressive change in the coordination of germanium atoms from fourfold to sixfold. This apparent change in coordination is not quenchable at room pressure. On decompression, the Ge in the amorphous form returns to tetrahedral coordination. The anharmonic parameters for the Raman modes of the quartz and rutile forms of GeO2, have also been estimated from pressure and temperature shifts. These data have been used to calculate heat capacities and entropies of the two polymorphs at different pressures, with the Kieffer vibrational model. The calculated heat capacities at room pressure are within 1% of the experimental values between 20 and 1500 K. The calculated entropies are used to estimate the phase boundary in the (P, T) plane. The slope of the curve at room pressure (17 bar/K) is in good agreement with experimental values.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 8
    Electronic Resource
    Electronic Resource
    Springer
    Physics and chemistry of minerals 18 (1992), S. 373-378 
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Computer simulation is used to investigate the short range ordering around an isolated oxygen vacancy in sillimanite. The static lattice energy with the use of empirical potentials is calculated, for different Al/Si distributions around a vacancy in a supercell of sillimanite. A parametrisation of the total energy is built up and used to deduce the best Al/Si ordering around the oxygen vacancy. It is found that a strong ordering about the vacancy occurs. In the ab-plane two sets of aluminium cluster are found besides the vacancy, surrounded above and below by silicon atoms, a configuration that promotes local charge balance. By placing two vacancies on sites directly adjacent to the same oxygen, the central oxygen site is bonded to four cations: this situation is found to be energetically unfavourable.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 9
    Electronic Resource
    Electronic Resource
    Springer
    Contributions to mineralogy and petrology 69 (1979), S. 355-359 
    ISSN: 1432-0967
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences
    Notes: Abstract Transmission electron microscopy revealed that optically homogenous pleonastes occurring in titanomagnetites had been oxidised. The pleonastes had decomposed by a discontinuous mechanism to give an intergrowth of a spinel and an intermediate phase, whose structure was based on a spinel superlattice. The intermediate phase was similar to one previously found in oxidised chromites from Rhum.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Contributions to mineralogy and petrology 71 (1979), S. 211-218 
    ISSN: 1432-0967
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences
    Notes: Abstract Electron microscopy of the minerals in, and adjacent to the black veins of the Tenham meteorite reveals that the minerals have undergone varying degrees of shock. The orthopyroxenes of the bulk of the meteorite have been transformed to clinopyroxenes in areas adjacent to the veins, and to majorite in the black vein itself. The majorite, which occurs in both equant and dendritic habit, is associated with a glassy phase from which it crystallized, and with a microcrystalline clinopyroxene aggregate produced from the majorite upon the release of pressure. The olivines of the meteorite are also deformed, and some have been transformed to the high pressure spinel polymorph. The spinel has subsequently partially inverted to the β-phase polymorph.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...