钠氟石温致结构变化的拉曼光谱研究  

Temperature Dependent Raman Spectra and Micro-Structure Study of Calcium Sodium Fluoride Silicate

作　　者：马兰[1] 尤静林[1,2,3] 王媛媛[1] 赵婷[1] 汪磊[1] 

机构地区：[1]上海大学材料科学与材料工程学院,上海200072 [2]法国国家科学研究中心高温和辐射研究所,45071 [3]奥尔良大学,奥尔良法国45067

出　　处：《光散射学报》2012年第2期153-158,共6页The Journal of Light Scattering

基　　金：国家自然科学基金重点(50932005);面上项目(20973107;40973046);法国LE STUDIUM机构

摘　　要：本文测定了钠氟石(NaF·2CaO·SiO2)的常温拉曼光谱,并运用Dmol 3密度泛函(DFT)理论对其晶体中主要结构单元的简正振动模式进行了计算。通过实验值与计算值的比较,确定了其特征峰的归属。同时,采用高温拉曼光谱仪原位实测了钠氟石在不同的升温速率下的变温拉曼光谱。研究表明,钠氟石在缓慢升温过程中会分解成NaF和Ca2SiO4;快升至熔点附近,熔化成液态,快冷至室温,仍分解成β-Ca2SiO4。In this paper, room temperature Raman spectrum of calcium sodium fluoride sili- cate （NaF · 2CaO · SiO2） was recorded and Drool3 density functional theory （DFT） simu- lation method was applied to calculate normal vibration modes of NaF ·2CaO · SiO2 crys- tal. By comparing the experimental and calculated results, vibrational modes can be as- signed. High temperature Raman spectroscopy was also used to investigate the tempera ture dependent in situ Raman spectra of calcium sodium fluoride silicate at different rates of heating processing. The results showed that calcium sodium fluoride silicate would be decomposed NaF and Ca2SiO4 while being slowly heated. The crystal can transform into liquid state above its melting point only by being fast heated, however, it was convinced that NaF · 2CaO ·SiO2 finally decomposed into β- Ca2SiO4 after by being fast cooled from its molten state to ambient temperature.

关 键 词：钠氟石 高温拉曼光谱 熔体 分解 

分 类 号：O657.37[理学—分析化学]