【作者】 马进进； 尤静林； 王建； 王敏； 龚晓晔； 王永春；

【Author】 MA Jin-jin;YOU Jing-lin;WANG Jian;WANG Min;GONG Xiao-ye;WANG Yong-chun;State Key Laboratory of Advanced Special Steel & Shanghai Key Laboratory of Advanced Ferrometallurgy & School of Materials Science and Engineering,Shanghai University;

【机构】 省部共建高品质特殊钢冶金与制备国家重点实验室上海市钢铁冶金新技术开发应用重点实验室上海大学材料科学与工程学院；

【摘要】 研究了CaO-SiO₂二元系晶体和玻璃的拉曼光谱,依据CaO和SiO₂摩尔比为1:2和1:1分别制备了Ca₂SiO₄和CaSiO₃晶体,同时又按照CaO的摩尔分数为0.50,0.40,0. 33和0.25分别制备了C50S（CaO50·SiO₂）,C40S,C33S,C25S玻璃,采用共焦拉曼光谱仪测定了拉曼光谱,运用基于Materials Studio软件的CASTEP（Cambridge Serial Total Energy Package）模块对CaSiO₃和Ca₂SiO₄晶体的拉曼光谱进行了密度泛函理论计算,并运用量子化学从头计算法模拟研究了CaO-SiO₂二元系硅酸盐玻璃团簇的结构类型、振动波数及散射截面。根据理论计算对两种晶体的振动模式进行了归属,并且在CaO-SiO₂二元系玻璃的拉曼谱图中,较强谱峰主要集中在两个区域:低波数区(500～600 cm^-1)和高波数区(800～1200 cm^-1),低波数区以弯曲振动为主,高波数区则以伸缩振动为主。更多还原

【Abstract】 In the present work,crystals and glasses of binary CaO-SiO₂ system was studied by Raman spectroscopy.The crystals of Ca₂ SiO₄ and CaSi03 were prepared,according to the CaO and SiO₂ molar ratio of 1:2 and 1:1.In addition,C50 S（CaO50·SiO₂）,C40 S,C33 S and C25 S glasses were prepared,in which the mole fraction of CaO was 0.50,0.40,0.33 and 0.25 respectively.Raman spectra of these samples were measured by confocal Raman spectroscopy,and CASTEP（Cambridge Serial Total Energy Package） based on density functional theory with the plane-wave pseudopotential method was applied to calculate the Raman wavenumber and intensity of various vibration modes of CaSiO₃ and Ca₂ SiO4 crystals.The structure,vibrational wavenumber and scattering cross sections of silicate glass clusters of CaO-SiO2 system were simulated by ab initio calculation.According to the theoretical calculation,the vibration modes of the two crystals are assigned.Vibrational modes of the glasses of binary CaO-SiO₂ system appear in two regions:the low wavenumber region(500～600 cm^-1) and the high wavenumber region(800～1 200 cm^-1),the low wavenumber region is dominated by bending vibration,and the high wave number region is dominated by stretching vibration.更多还原