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- W1968584673 abstract "First-principles molecular orbital calculations of model clusters for Si3N4, Si2N2O, SiO2 crystals are made by the discrete variational (DV)-Xalpha method in order to interpret features that appear in the Si-L2,3 edge ELNES spectra. They are understood in terms of interaction among molecular orbitals for their structural units, i.e., [SiX4]n- tetrahedra (X = N, O). Two parameters, i.e., the N/(N + O) ratio, MN, and the number of N atoms included in a unit tetrahedron, XN, are found to determine the spectral features. On the basis of this knowledge, spatially resolved ELNES from intergranular glassy films of high-purity Si3N4-SiO2 ceramics is interpreted. The shift in the first peak by 0.9 eV can be ascribed to MN= 0.43 ± 0.06 in the intergranular film. The N content satisfactorily agrees with that determined by line-profiling of ELNES. Broadening of the first peak can also be explained consistently by considering this amount of N in the glassy film. An example model-cluster of the glassy film, [Si7N13O7]25- is found sufficient to reproduce the ELNES from the glassy film without inclusion of further complexity or inhomogeneity. The presence of N in the intergranular film is proposed to be the result of the topological requirement imposed by the absence of a broken bond. A model structure that may be useful for further structural optimization is given." @default.
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- W1968584673 date "2004-12-21" @default.
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- W1968584673 title "Interpretation of Si-L2,3 Edge Electron Energy Loss Near Edge Structures (ELNES) from Intergranular Glassy Film of Si3N4 Ceramics" @default.
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- W1968584673 doi "https://doi.org/10.1111/j.1151-2916.1999.tb02229.x" @default.
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