A New Method for the Raman Spectra Calculation of Vitreous or Molten Silicate

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.