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NASA NTRS1989

Structures of cyano-biphenyl liquid crystals

The structures of p-alkyl- p'-cyano- bicyclohexanes, C(n)H(2n+1) (C6H10)(C6H10) CN (n-CCH), and p-alkyl- p'-cyano- biphenyls, C(n)H(2n+1) (C6H4)(C6H4) CN (n-CBP), were studied. It is convenient to use an x ray image intensification device to search for symmetric x ray diffraction patterns. Despite the similarities in molecular structures of these compounds, very different crystal structures were found. For the smectic phase of 2CCH, the structure is close to rhombohedral with threefold symmetry. In contrast, the structure is close to hexagonal close-packed with two molecules per unit cell for 4CCH. Since intermolecular forces may be quite weak for these liquid crystals systems, it appears that crystal structures change considerably when the alkyl chain length is slightly altered. Different structures were also found in the crystalline phase of n-CBP for n = 6 to 9. For n = 7 to 9, the structures are close to monclinic. The structures are reminiscent of the smectic-A liquid crystal structures with the linear molecules slightly tilted away from the c-axis. In contrast, the structure is quite different for n = 6 with the molecules nearly perpendicular to the c-axis.

Chu, Yuan-Chao↗

NASA NTRS1986

The barium iron ruthenium oxide system

In the system BaFe(1-x)Ru(x)O(3-y), three phases, separated by immiscibility gaps, are present: an Fe-rich phase (x = 0 to 0.75) with hexagonal BaTiO3 structure (6H; sequence (hcc)2), a Ru-rich phase (x = 0.9) of hexagonal 4H-type (sequence (hc)2), and the pure Ru compounds BaRuO3 with rhombohedral 9R structure (sequence (hhc)3). By vibrational spectroscopic investigations in the 6H phase a transition from n-type semiconduction (Fe-rich compounds with complete O lattice) can be detected. The 4H and 9R stacking polytypes are good, metal-like conductors. The lattice parameters are given.

Kemmler-Sack, S.↗

NASA NTRS1983

Calculation of high-pressure phase transitions in solid N2 and the pressure dependence of intramolecular mode frequencies

A calculation that minimizes the energy of solid N2 with respect to a rhombohedral distortion of the Pm 3n structure shows that a low-temperature phase transition occurs into the R 3c calcite structure at P = 19.2 kbar with a volume change of 0.125 cu cm/mole. This transition agrees with recent Raman scattering measurements. Another transition from R 3c into R3(bar)m is predicted at P = 67.5 kbar, with a volume change of 0.1 cu cm/mole. The pressure dependence of the intramolecular mode frequencies for the R 3c structure are in reasonably good agreement with the two main branches observed experimentally.

Chandrasekharan, V.↗

NASA NTRS1989

The crystalline phases present in carbon cathodes of discharged Li/SOCl2-LiAlCl4 cells

The X-ray diffraction patterns of 100 percent discharged Schawinigan black cathodes from Li/SOCl2-LiAlCl4 cells were obtained using a high resolution Guinier camera. The previous assignments of the diffraction lines to Li2O2 and rhombohedral sulfur are all found to be incorrect; all sharp Bragg diffraction lines not assignable to anhydrous LiCl can be assigned to LiCl.H2O.

Williams, R. M.↗

NASA NTRS2000

Mineralogical Studies of Experimentally Shocked Dolomite: Implications for the Outgassing of Carbonates

Common rock-forming rhombohedral carbonates - calcite and dolomite - constitute a considerable fraction of terrestrial sediments that may be shocked during hypervelocity impacts, such as during the Cretaceous-Tertiary (K/T) event or at the Haughton structure. The relatively modest temperatures needed to decompose carbonates and to release their CO2 are easily attained during such impacts. However, detailed and quantitative understanding of the CO2 release of carbonates as a function of shock stress is still the subject of controversy, as are a number of other reactions and phase transitions that were suggested for carbonates. The first devolatilization studies of carbonates in the early 1980s suggested that incipient devolatilization of calcite and/or dolomite commences at modest pressures, in the range < 10-18 GPa (amounting to 0.03-0.3% CO2 loss), with massive decarbonation (30-40% CO2 loss) occurring at shock pressure of 20 GPa and above. However, most later studies revealed that both calcite and dolomite are unexpectedly stable under shock conditions and no significant outgassing has been observed at pressures as high as 40 GPa for calcite and 60 GPa for dolomite. Despite these uncertainties, the calculations of O'Keefe and Ahrens (and others) serve to illustrate that the K/T bolide liberated sufficient CO2 that a substantial temperature increase of the global atmosphere is possible due to CO2-triggered greenhouse effects. The quantitative understanding of the devolatilization of carbonates as a function of shock stress is obviously critical to refine such calculations. Additional information is contained in the original extended abstract.

Skala, R.↗