枪晶石变温拉曼光谱及其固液相微结构研究  

Temperature Dependent Raman Spectra and Micro-Structure Study of Cuspidine in Solid and Liquid Phases

作　　者：牛玉静[1] 尤静林[1] 王媛媛[1] 王志超[1] 戴苏娟[1] 徐建伦[1] 郑少波[1] 

机构地区：[1]上海市现代冶金和材料制备重点实验室,上海大学材料科学与工程学院,上海200072

出　　处：《光谱学与光谱分析》2010年第12期3228-3231,共4页Spectroscopy and Spectral Analysis

基　　金：国家自然科学基金重点项目(50932005);面上项目(20973107,40973046);上海市教育委员会科研创新项目(08YZ11)资助

摘　　要：枪晶石在传统冶金连铸保护渣中起着十分重要的作用。采用紫外激光光源和电荷耦合器件（CCD）探测器,测定了枪晶石晶体和高温拉曼光谱（温度范围：298~1 723 K）,观察了其在变温状态（升温和降温过程）下的特征谱变化。谱图结果显示,枪晶石熔态微结构单元与固态的相比更为多元化,表明熔体状态下多种团簇结构共存。同时,利用枪晶石晶胞结构模型,通过Dmol3密度泛函（DFT）理论计算了其分子振动频率,将其与实验值相结合,确定了特征谱峰的归属,为进一步采用拉曼光谱法原位研究保护渣中枪晶石的结构变化与行为特征提供了重要依据。Cuspidine plays an important role in conventional metallurgical continuous casting mould flux.An UV laser source was used to record its ambient and high temperature Raman spectra（temperature range： 298-1 723 K） combined with a charge coupled device（CCD） detector.Both increasing and decreasing processes as well as characteristic spectra and shifts in wavenumber were observed.Micro-structure of cuspidine in liquid state is not unitary and different from that in solid state,suggesting multi clusters coexisting.Density functional theory（DFT） simulation method was applied to calculate its wavenumbers of Raman active vibrations by introducing the crystal spatial configuration model of cuspidine.Thus the experimental vibrational wavenumbers of the characteristic peaks could be assigned.This will help study physical and chemical behavior of cuspidine in continuous casting mould flux and provide an unique in-situ method under varying temperature with Raman spectroscopic technique.

关 键 词：高温拉曼光谱 熔体 枪晶石 俦硅酸盐 

分 类 号：O641.2[理学—物理化学]