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A New Method for the Raman Spectra Calculation of Vitreous or Molten Silicate |
| WU Yong-Quan;JIANG Guo-Chang;YOU Jing-Lin;HOU Huai-Yu;CHEN Hui |
| Shanghai Enhanced Laboratory of Ferro-metallurgy, Shanghai
University, Shanghai 200072 |
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| Cite this article: |
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WU Yong-Quan, JIANG Guo-Chang, YOU Jing-Lin et al 2002 Chin. Phys. Lett. 19 1880-1883 |
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Abstract A new method is deduced to calculate the Raman spectra of vitreous or molten silicate. This method includes five steps: (i) molecular dynamics simulation to generate thousands of vitreous or molten configurations in equilibrium; (ii) decomposing the configurations into five kinds of defined tetrahedral units; (iii) normal vibrational analysis with Wilson's GF matrix method for the eigen frequencies and eigen vectors of each tetrahedral unit; (iv) Raman intensities calculation for each vibrational mode by utilizing the electro-optical parameter method and bond polarizability model; (v) accumulating the data of frequencies and corresponding intensities to form the partial Raman spectral line of each defined tetrahedral unit and finally the envelope.
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| Keywords:
78.30.Cp
61.20.Ja
61.20.Lc
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Published: 01 December 2002
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