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Träfflista för sökning "L773:1432 1998 OR L773:0301 0449 "

Sökning: L773:1432 1998 OR L773:0301 0449

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  • Al-Abdalla, A, et al. (författare)
  • Ab initio model potential embedded-cluster study of the ground and lowest excited states of Cr3+ defects in the elpasolites Cs2NaYCl6 and Cs2NaYBr6
  • 1998
  • Ingår i: Journal of Chemical Physics. - : Springer Science and Business Media LLC. - 0021-9606 .- 1089-7690. ; 108, s. 2005-2014
  • Tidskriftsartikel (refereegranskat)abstract
    • In this paper we present the results of an ab initio model potential (AIMP) embedded-cluster study of the ground and lowest excited states of Cr3+ defects in the elpasolites Cs2NaYCl6 and Cs2NaYBr6; complete active space SCF (CASSCF) and averaged coupled-pair functional (ACPF) calculations are performed on CrCl63- and CrBr63- clusters embedded in ab initio model potential representations of the surrounding lattices Cs2NaYCl6 and Cs2NaYBr6. The experimental structural data are revisited and some new results are found which differ significantly from those available in the literature. The calculated local structure parameters and electronic transition energies which can be compared to experiments are found to be very good; new structural and spectroscopic results are produced which have been neither measured nor calculated, which are complementary to the available ones, and whose quality is expected to be high as well. In particular, the question of the competition of the excited-state absorptions with the potential vibronic laser emission has been adressed: A considerable overlap between the broad E-2(g) –> (2)A(1g) excited-state absorption and (4)A(2g) <– T-4(2g) emission bands is predicted in both materials, which must result in a reduction in the emission efficiency. Finally, it is shown that the quantum mechanical embedding effects due to the fact that the external Cs+, Na+, Y3+, Cl-, and Br- ions are not point charges, are non-negligible; lacking of these effects must be one of the reasons which make previous Density Functional Theory calculations show significantly larger discrepancies with the available experiments.
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  • Kifetew, G, et al. (författare)
  • The effect of drying on wood fracture surfaces from specimens loaded in wet condition
  • 1998
  • Ingår i: Wood Science and Technology. - 0043-7719 .- 1432-5225. ; 32:2, s. 83-94
  • Tidskriftsartikel (refereegranskat)abstract
    • The study describes the effect of drying on fracture surfaces of Scots pinePinus silvestris L. Microtomed specimens of isolated and combined early-and latewood, in green and oven-dried/resoaked state were loaded to failure in uniaxial tension parallel to the grain. The fracture surfaces were studied using scanning electron microscopy (SEM). Both green early- and latewood samples showed rough fracture surfaces, which in latewood was dominated by intrawall failure. In the resoaked state, transwall failure dominated and fracture surfaces were more flat, indicating a more brittle fracture process. Although variation in the data was large, the strength of the resoaked samples were generally lower than those of paired green samples. The observations support irreversible cell wall damage formed during drying which severely affects the failure mechanism.
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  • Mannelquist, Anders, et al. (författare)
  • Influence of tip geometry on fractal analysis of atomic force microscopy images
  • 1998
  • Ingår i: Applied Physics A. - : Springer Science and Business Media LLC. - 0947-8396 .- 1432-0630. ; 66:Supplement 1, s. S 891-S 895
  • Tidskriftsartikel (refereegranskat)abstract
    • Fractal analysis of data from atomic force microscopy (AFM) is often necessary for studying surfaces with scale-invariant roughness. However, the fractal parameters are influenced by the finite-sized tip geometry of the AFM stylus. We make an extended study of such little-known effects. The so-called successive random algorithm is used to generate by computer ideal fractal surfaces with known fractal dimensions and varying height magnitudes. Tip-distorted AFM images are simulated from the ideal surfaces for the case of a strictly geometrical interaction between surface and tip. The AFM-induced error, taken as the difference in estimated parameters between ideal and distorted images, is shown to be largest for small scan sizes and high fractal dimensions. The dependence on AFM tip radius and surface height magnitude is analyzed by the structure function, variance and a Fourier method. The latter is shown to be unreliable for analyzing AFM images. We exemplify how the results can be applied to AFM images of real surfaces.
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