硅酸盐学报2025，Vol.53Issue(10)：2830-2840,11.DOI:10.14062/j.issn.0454-5648.20250294
基于拉曼光谱数据挖掘的石英玻璃均化机制
Homogenizing Mechanism of Silica Glass via Data Mining of Raman Spectra
摘要
Abstract
Introduction Quartz glass is a type of inorganic amorphous material prepared by ultra-clean high-temperature melting process with high-purity natural quartz or synthetic silicon compounds as raw materials,having an outstanding physical and chemical property.This material possesses superior optical performance,extreme thermal stability,ultra-low thermal conductivity,and superior dielectric properties.In the development of optoelectronic technology industry in China,quartz glass with its unique synergy of physical and chemical parameters becomes a strategic basic material in the field of optoelectronic devices.The feature size of devices is in a hundred-micron scale based on the iterative evolution of microelectromechanical systems and wafer-level packaging technologies,further demanding a deeper analysis of the surface structure of quartz glass. Methods The glass was firstly prepared in a deposition furnace,and then heated in a high-temperature homogenization furnace at 1800 ℃ for 2 h.Afterwards,the glass was cooled to room temperature and discharged.The glass before and after homogenization was cut and polished to obtain glass samples with the sizes of 200 mm×200 mm×5 mm.Starting from the first point position in the upper left corner,some points were taken at intervals of 20 mm in all the directions(i.e.,up,down,left,and right)for the analysis of Raman spectroscopy.In addition,the PCA algorithm was utilized for data dimensionality reduction and visualization,and the results of the changes in peak center and half-peak width were also analyzed. Results and discussion Before homogenization,the standard deviations of LO_FWHM and D2_FWHM are 15.43 cm-1 and 11.73 cm-1 respectively,which are relatively larger than those of other indicators.The fluctuation range of the two sets of data is also larger,with the mean values of 114.13 cm-1 and 47.30 cm-1,respectively.The standard deviation of D1_center is only 0.18 cm-1,indicating that the data for this indicator are concentrated,with small differences between each data point.The difference between the maximum and minimum values is also similar.For instance,the maximum value of LO_FWHM is 178.79 cm-1 and the minimum value is 100.28 cm-1;the maximum value of D2_FWHM is 115.58 cm-1 and the minimum value is 42.77 cm-1.This further indicates that the dispersion before homogenization of the two sets of data is large. After homogenization,the standard deviation of D2_center is 0.39 cm-1,which is decreased by 79％,compared to that before homogenization.The standard deviation of D2_FWHM is 0.82 cm-1,which is decreased by 93％,compared to that before homogenization.The standard deviation of LO_FWHM is 8.03 cm-1,which is decreased by 48％,compared to that before homogenization.The data fluctuations between different positions significantly reduce,and the standard deviation statistics for each indicator also show a certain degree of reduction.Among them,the influence of D2 peak is dominant,and the influence of D1 peak is subordinate.The D1 peak and D2 peak are respectively related to the tetra-siloxane ring and tri-siloxane ring in the structure.This indicates that on the same sample surface,the homogenization process has a dominant impact on the tri-siloxane ring in the silicon-oxygen structure.The tri-siloxane ring is expected in quartz glass because their Si—O—Si angle is less than the lowest energy(most likely)angle in the glass.The estimation of the energy required to generate such rings is more likely to reach the distribution of the D2 tri-siloxane ring.Also,the silicon—oxygen bond angles of all rings tend to be averaged,and the overall is more normalized. Conclusions The Raman spectroscopy could precisely characterize the microscopic structural differences of quartz glass before and after homogenization via detecting the vibration modes of atoms in the silicon-oxygen network(i.e.,Si-O-Si bond angles and ring structure defects).For the analysis of structural uniformity,some parameters such as peak center dispersion and half-width were used to quantify the structural uniformity of the glass surface and bulk phase,and to identify high-strain areas(i.e.,the regions with concentrated trimer ring defects).In the study of defect mechanisms,the D1 peak(tetramer ring)and D2 peak(trimer ring)defect characteristic peaks were utilized to reveal the migration and recombination laws of defects during homogenization,and to clarify the influence of thermal stress release on structural relaxation.Finally,combined with the data mining technology of the PCA algorithm,a correlation between the Raman parameters and homogenization processes was established,thus providing a theoretical support for precisely regulating the microscopic structure of quartz glass.关键词
石英玻璃/均化/拉曼散射/主成分分析/结构Key words
quartz glass/homogenization/Raman scattering/principal components analysis/microstructure分类
化学化工引用本文复制引用
周利生,李星宇,孙元成,杜秀蓉,王思雨,刘星,陈志威,孙鹏博,杨雅楠,李莹江..基于拉曼光谱数据挖掘的石英玻璃均化机制[J].硅酸盐学报,2025,53(10):2830-2840,11.基金项目
中国建材总院自立科研项目(ZT-20). （ZT-20）
