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  • 1985-1989  (3)
  • 1989  (3)
Document type
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  • 1985-1989  (3)
Year
  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 7877-7887 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structural characteristics of the β phase of solid nitrogen have been studied for large samples by the molecular-dynamics simulation technique. An effective interatomic potential appropriate to this phase was developed including nonbonded and quadrupole terms. Several properties of the crystal structure have been studied as functions of both temperature and pressure. In particular, a detailed investigation of the molecular orientational order has been made as a function of these parameters. At high temperatures the simulation sample is found to have a hexagonal structure with randomly oriented molecules. As the temperature decreases an orientational ordering transition is found to occur at ≈35 K. The effects of increasing pressure are found to be analogous to those of reducing the temperature. The nature of the local transition in the sample is investigated by calculating correlation parameters which specify twinning and tetrahedral ordering. The variation of the latter indicates that tetrahedral ordering increases strongly with decreasing temperature or increasing pressure, suggesting that the low-temperature phase is a condensation of this arrangement.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 1918-1923 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Phonon dispersion curves have been obtained along the Δ, Σ, and T directions in a single crystal of sym-C6F3Cl3 at 5 K by inelastic neutron scattering measurements. These have been interpreted within the framework of rigid-molecule lattice dynamics. A model intermolecular potential reproduces the overall behavior, but there remains scope for improvement in the model. Other models based on transferable potentials are found to be less satisfactory.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Physics and chemistry of minerals 16 (1989), S. 503-507 
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Neutron powder diffraction measurements of the temperature dependence of superlattice reflections in calcite have shown that there is a continuous phase transition at 1260 K. The change in space group symmetry $$({\text{R}}\overline {\text{3}} {\text{c}} \to {\text{R}}\overline {\text{3}} {\text{m}})$$ and the halving of the unit cell size on heating indicate that this transition is an orientational order/disorder transition. The intensities of the superlattice reflections show that the temperature dependence of the order parameter, Q, is of the form (T c −T)β, where β is 0.25, indicating that the transition is tricritical. The transition is accompanied by a large contraction along the c axis on cooling, defining a spontaneous strain e3 which is related to the order parameter (and hence temperature) via e3 αQ 2. No evidence for critical lowering of the value of β was found. These measurements confirm that, apart from the detailed critical behaviour, the phase transition in calcite is similar to that observed in NaNO3.
    Type of Medium: Electronic Resource
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