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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, the Raman spectra of sodium fluoride (NaF · 2CaO · SiO2) were measured at room temperature and the simple vibration modes of the main structural units in the crystal were calculated by using Dmol 3 density functional theory (DFT). Through the comparison between the experimental value and the calculated value, the attribution of the characteristic peak is confirmed. At the same time, high temperature Raman spectroscopy was used to measure the temperature-dependent Raman spectra of sodium fluorite at different heating rates. The results show that sodium fluorite decomposes into NaF and Ca2SiO4 during the slow heating process; rapidly rises to near the melting point, melts into a liquid state, rapidly cools to room temperature and still decomposes into β-Ca2SiO4.