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中国物理学会期刊

硅酸盐熔体微结构单元的对称伸缩模的拉曼散射系数

CSTR: 32037.14.aps.54.961

Raman scattering coefficients of symmetrical stretching modes of microstructural units in sodium silicate melts

CSTR: 32037.14.aps.54.961
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  • 通过一种新开发的模拟计算方法,计算了硅酸钠熔体的拉曼谱,及其在高频区代表5种硅氧 四面体(用Qi表示,其中i表示桥氧数)的特征峰的拉曼散射系数Si,发现成分的变化对5 种Qi的特征峰的拉曼散射系数的影响非常小.在此基础上取平均分别得到:S0=1,S1=0 .514,S2=0242,S3=0090和S4=0015然后将计算得到的散射系数应用于二硅酸 钠熔体的实验谱图的定量分析中,得到了该熔体中硅氧四面体单元的分布.同时从计算与试 验谱图的定量解谱中发现,钠系硅酸盐熔体谱中Q0和Q2的ASS模所产生的散射信号 不容忽视.

     

    Quantitative analysis of Raman spectra of vitreous or molten silicate is always one of the key subjects in some fields, e.g. materials science, geological physi cs, etc. But there are many difficulties with this analysis, one of which is the determination of Raman scattering coefficient. Not long ago, we developed a new method for the calculation of Raman spectrum of amorphous silicate. Essentiall y, this method combines the molecular dynamics simulation with wilson's GF matri x method, electro_optical parameter method and bond polarizability model. With t his theoretical method, we have studied the Raman scattering coefficients of sym metrical stretching modes of Qi in sodium silicate melts, and concluded th at these coefficients are independent of composition. Meanwhile, the five values of the coefficients are also given as follows: S0=1, S1=0514, S2=0 242, S3=0090 and S4=0015 In order to apply these quantities to experiments, the Raman spectrum of sodium disilicate melt has been measured and its high_frequency envelope has been deconvolved into three Gaussian bands. Fina lly, the molar fractions of Qi were achieved by dividing the area fraction s of the three Gaussian bands by corresponding scattering coefficients. Addition ally, combining the results of theoretical calculation and quantitative analysis of experimental spectra, we found that the intensities of anti_symmetrical stre tching modes of Q0 and Q2 in sodium silicate melts are so strong tha t they cannot be neglected in the deconvolution process.

     

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