硅酸盐学报

基于拉曼光谱数据挖掘的石英玻璃均化机制

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周利生 ¹ , 孙元成 ¹ , 杜秀蓉 ¹ , 王思雨 ¹^,² , 刘星 ¹ , 陈志威 ¹^,³ , 孙鹏博 ¹ , 杨雅楠 ¹ , 李莹江 ¹ , 李星宇 ¹

硅酸盐学报 | 先进玻璃材料技术与产业发展专题—研究论文 2025,53(10): 2830-2840

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硅酸盐学报 |先进玻璃材料技术与产业发展专题—研究论文 2025 , 53 (10) : 2830 -2840

基于拉曼光谱数据挖掘的石英玻璃均化机制

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周利生¹, 孙元成¹, 杜秀蓉¹, 王思雨¹^,², 刘星¹, 陈志威¹^,³, 孙鹏博¹, 杨雅楠¹, 李莹江¹, 李星宇¹

作者信息

^1．中国建筑材料科学研究总院，北京 100024

^2．武汉理工大学材料与微电子学院，武汉 430070

^3．武汉理工大学材料科学与工程学院，武汉 430070

通讯作者:

孙元成（1984—），博士，正高级工程师。

作者简介:

周利生（2001—），男，硕士研究生。

Homogenizing Mechanism of Silica Glass via Data Mining of Raman Spectra

Lisheng ZHOU¹, Yuancheng SUN¹, Xiurong DU¹, Siyu WANG¹^,², Xing LIU¹, Zhiwei CHEN¹^,³, Pengbo SUN¹, Yanan YANG¹, Yingjiang LI¹, Xingyu LI¹

Affiliations

^1.China Building Materials Academy, Beijing 100024, China

^2.School of Materials and Microelectronics, Wuhan University of Technology, Wuhan 430070, China

^3.School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, China

Corresponding Author:

SUN Yuancheng (1984-), male, Ph.D., Professor. E-mail: sunych@foxmail.com

ZHOU Lisheng (2001-), male, Master candidate. E-mail: 18656220740@163.com

出版时间: 2025-10-20 doi: 10.14062/j.issn.0454-5648.20250294

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摘要

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石英玻璃作为光电子领域的关键基础材料，其微观结构状态及分布对使用性能至关重要。通过对石英玻璃样品高温均化处理，利用拉曼光谱表征均化前后的结构变化，并借助主成分分析（PCA）进行数据分析。结果表明，均化前样品峰中心离散，表面结构不均一；均化后数据点分布集中，结构均一性增强，拉曼位移数据离散程度显著降低，各峰指标标准差减小，其中对D2峰相关指标影响最大。同时利用PCA算法进行数据降维可视化，对于峰中心及半峰宽的变化分析结果，在整个均化过程中，D2峰的变化是引导整个数据发生变化的主要因素。本工作揭示了均化工艺对材料热应力分布与微观结构的空间异质性调控机制，为获取准确物质结构和成分信息、优化材料性能提供了依据。

关键词

石英玻璃 / 均化 / 拉曼散射 / 主成分分析 / 结构

Abstract

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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.

Key words

quartz glass / homogenization / Raman scattering / principal components analysis / microstructure

引用本文

周利生, 孙元成, 杜秀蓉, 王思雨, 刘星, 陈志威, 孙鹏博, 杨雅楠, 李莹江, 李星宇. 基于拉曼光谱数据挖掘的石英玻璃均化机制. 硅酸盐学报, 2025 , 53 (10) : 2830 -2840 . DOI: 10.14062/j.issn.0454-5648.20250294

Lisheng ZHOU, Yuancheng SUN, Xiurong DU, Siyu WANG, Xing LIU, Zhiwei CHEN, Pengbo SUN, Yanan YANG, Yingjiang LI, Xingyu LI. Homogenizing Mechanism of Silica Glass via Data Mining of Raman Spectra[J]. Journal of the Chinese Ceramic Society, 2025 , 53 (10) : 2830 -2840 . DOI: 10.14062/j.issn.0454-5648.20250294

基金

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中国建材总院自立科研项目(ZT-20)

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2025年第53卷第10期

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文章信息

doi: 10.14062/j.issn.0454-5648.20250294

接收时间：2025-04-15
首发时间：2026-10-21
出版时间：2025-10-20

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收稿日期：2025-04-15
修回日期：2025-05-30

基金

中国建材总院自立科研项目(ZT-20)

作者信息

^1．中国建筑材料科学研究总院，北京 100024

^2．武汉理工大学材料与微电子学院，武汉 430070

^3．武汉理工大学材料科学与工程学院，武汉 430070

通讯作者:

孙元成（1984—），博士，正高级工程师。

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2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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