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A Method of Incorporating the Composition into the Calculation of the Si Kβ X-ray Emission Spectrum of the SiO2 — CaO Binary Glass with the DV-X α Molecular Orbital Calculation

Published online by Cambridge University Press:  15 February 2011

M. Morishita ,
K. Koyama  and
T. Kikko
M. Morishita
Affiliation:
Dept. Mater. Sci. & Eng, Himeji Inst. Tech., 2167 Shosha, Himeji 671-2201, Japan
K. Koyama
Affiliation:
Dept. Mater. Sci. & Eng, Himeji Inst. Tech., 2167 Shosha, Himeji 671-2201, Japan
T. Kikko
Affiliation:
Former Graduate Student of Himeji Inst. Tech.
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Abstract

Si KB X-ray emission spectra of SiO2—CaO binary glasses simulated with the DV-X α molecular orbital calculation were compared with ones measured by EPMA. The composition of the glass has been incorporated in the calculation of the Si 3p partial density of states (PDOS). The Si 3p PDOS, as a function of the CaO content, agreed well with the measured Si Kβ X-ray emission spectra of the 62.4mol%SiO2 – 37.6mol%CaO and 43.3mol%SiO2 – 56.7mol%CaO binary glasses. The present method was found to provide a very useful means of clarifying the change in the ionic configuration of the glass with the metal oxide content.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 579: Symposium B – The Optical Properties of Materials , 1999 , 261
Copyright
Copyright © Materials Research Society 2000

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References

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