Interpretation of Si-L2,3 Edge Electron Energy Loss Near Edge Structures (ELNES) from Intergranular Glassy Film of Si3N4 Ceramics
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 orbital...
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| Autor*in: |
Yoshiya, Masato [verfasserIn] Adachi, Hirohiko [verfasserIn] Tanaka, Isao [verfasserIn] |
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| Format: |
E-Artikel |
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| Erschienen: |
Westerville, Ohio: American Ceramics Society ; 1999 |
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| Umfang: |
Online-Ressource |
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| Reproduktion: |
2004 ; Blackwell Publishing Journal Backfiles 1879-2005 |
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| Übergeordnetes Werk: |
In: Journal of the American Ceramic Society - American Ceramic Society ; GKD-ID: 6113X, Oxford [u.a.] : Wiley-Blackwell, 1918, 82(1999), 11, Seite 0 |
| Übergeordnetes Werk: |
volume:82 ; year:1999 ; number:11 ; pages:0 |
| Links: |
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| DOI / URN: |
10.1111/j.1151-2916.1999.tb02229.x |
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NLEJ243480156 |
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| 520 | |a 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. | ||
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10.1111/j.1151-2916.1999.tb02229.x doi (DE-627)NLEJ243480156 DE-627 ger DE-627 rakwb Yoshiya, Masato verfasserin aut Interpretation of Si-L2,3 Edge Electron Energy Loss Near Edge Structures (ELNES) from Intergranular Glassy Film of Si3N4 Ceramics Westerville, Ohio American Ceramics Society 1999 Online-Ressource nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier 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. 2004 Blackwell Publishing Journal Backfiles 1879-2005 |2004|||||||||| Adachi, Hirohiko verfasserin aut Tanaka, Isao verfasserin aut In American Ceramic Society ; GKD-ID: 6113X Journal of the American Ceramic Society Oxford [u.a.] : Wiley-Blackwell, 1918 82(1999), 11, Seite 0 Online-Ressource (DE-627)NLEJ243927835 (DE-600)2008170-4 1551-2916 nnns volume:82 year:1999 number:11 pages:0 http://dx.doi.org/10.1111/j.1151-2916.1999.tb02229.x text/html Verlag Deutschlandweit zugänglich Volltext GBV_USEFLAG_U ZDB-1-DJB GBV_NL_ARTICLE AR 82 1999 11 0 |
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10.1111/j.1151-2916.1999.tb02229.x doi (DE-627)NLEJ243480156 DE-627 ger DE-627 rakwb Yoshiya, Masato verfasserin aut Interpretation of Si-L2,3 Edge Electron Energy Loss Near Edge Structures (ELNES) from Intergranular Glassy Film of Si3N4 Ceramics Westerville, Ohio American Ceramics Society 1999 Online-Ressource nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier 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. 2004 Blackwell Publishing Journal Backfiles 1879-2005 |2004|||||||||| Adachi, Hirohiko verfasserin aut Tanaka, Isao verfasserin aut In American Ceramic Society ; GKD-ID: 6113X Journal of the American Ceramic Society Oxford [u.a.] : Wiley-Blackwell, 1918 82(1999), 11, Seite 0 Online-Ressource (DE-627)NLEJ243927835 (DE-600)2008170-4 1551-2916 nnns volume:82 year:1999 number:11 pages:0 http://dx.doi.org/10.1111/j.1151-2916.1999.tb02229.x text/html Verlag Deutschlandweit zugänglich Volltext GBV_USEFLAG_U ZDB-1-DJB GBV_NL_ARTICLE AR 82 1999 11 0 |
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10.1111/j.1151-2916.1999.tb02229.x doi (DE-627)NLEJ243480156 DE-627 ger DE-627 rakwb Yoshiya, Masato verfasserin aut Interpretation of Si-L2,3 Edge Electron Energy Loss Near Edge Structures (ELNES) from Intergranular Glassy Film of Si3N4 Ceramics Westerville, Ohio American Ceramics Society 1999 Online-Ressource nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier 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. 2004 Blackwell Publishing Journal Backfiles 1879-2005 |2004|||||||||| Adachi, Hirohiko verfasserin aut Tanaka, Isao verfasserin aut In American Ceramic Society ; GKD-ID: 6113X Journal of the American Ceramic Society Oxford [u.a.] : Wiley-Blackwell, 1918 82(1999), 11, Seite 0 Online-Ressource (DE-627)NLEJ243927835 (DE-600)2008170-4 1551-2916 nnns volume:82 year:1999 number:11 pages:0 http://dx.doi.org/10.1111/j.1151-2916.1999.tb02229.x text/html Verlag Deutschlandweit zugänglich Volltext GBV_USEFLAG_U ZDB-1-DJB GBV_NL_ARTICLE AR 82 1999 11 0 |
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10.1111/j.1151-2916.1999.tb02229.x doi (DE-627)NLEJ243480156 DE-627 ger DE-627 rakwb Yoshiya, Masato verfasserin aut Interpretation of Si-L2,3 Edge Electron Energy Loss Near Edge Structures (ELNES) from Intergranular Glassy Film of Si3N4 Ceramics Westerville, Ohio American Ceramics Society 1999 Online-Ressource nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier 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. 2004 Blackwell Publishing Journal Backfiles 1879-2005 |2004|||||||||| Adachi, Hirohiko verfasserin aut Tanaka, Isao verfasserin aut In American Ceramic Society ; GKD-ID: 6113X Journal of the American Ceramic Society Oxford [u.a.] : Wiley-Blackwell, 1918 82(1999), 11, Seite 0 Online-Ressource (DE-627)NLEJ243927835 (DE-600)2008170-4 1551-2916 nnns volume:82 year:1999 number:11 pages:0 http://dx.doi.org/10.1111/j.1151-2916.1999.tb02229.x text/html Verlag Deutschlandweit zugänglich Volltext GBV_USEFLAG_U ZDB-1-DJB GBV_NL_ARTICLE AR 82 1999 11 0 |
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10.1111/j.1151-2916.1999.tb02229.x doi (DE-627)NLEJ243480156 DE-627 ger DE-627 rakwb Yoshiya, Masato verfasserin aut Interpretation of Si-L2,3 Edge Electron Energy Loss Near Edge Structures (ELNES) from Intergranular Glassy Film of Si3N4 Ceramics Westerville, Ohio American Ceramics Society 1999 Online-Ressource nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier 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. 2004 Blackwell Publishing Journal Backfiles 1879-2005 |2004|||||||||| Adachi, Hirohiko verfasserin aut Tanaka, Isao verfasserin aut In American Ceramic Society ; GKD-ID: 6113X Journal of the American Ceramic Society Oxford [u.a.] : Wiley-Blackwell, 1918 82(1999), 11, Seite 0 Online-Ressource (DE-627)NLEJ243927835 (DE-600)2008170-4 1551-2916 nnns volume:82 year:1999 number:11 pages:0 http://dx.doi.org/10.1111/j.1151-2916.1999.tb02229.x text/html Verlag Deutschlandweit zugänglich Volltext GBV_USEFLAG_U ZDB-1-DJB GBV_NL_ARTICLE AR 82 1999 11 0 |
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Interpretation of Si-L2,3 Edge Electron Energy Loss Near Edge Structures (ELNES) from Intergranular Glassy Film of Si3N4 Ceramics |
| 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. |
| abstractGer |
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. |
| abstract_unstemmed |
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. |
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11 |
| title_short |
Interpretation of Si-L2,3 Edge Electron Energy Loss Near Edge Structures (ELNES) from Intergranular Glassy Film of Si3N4 Ceramics |
| url |
http://dx.doi.org/10.1111/j.1151-2916.1999.tb02229.x |
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| author2 |
Adachi, Hirohiko Tanaka, Isao |
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Adachi, Hirohiko Tanaka, Isao |
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| doi_str |
10.1111/j.1151-2916.1999.tb02229.x |
| up_date |
2024-07-06T05:35:45.671Z |
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