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Medium range structure and dynamics of glass and molten glass

玻璃和熔融玻璃的中程结构和动力学

基本信息

批准号：
10450332
负责人：
YOKO Toshinobu
金额：
$ 9.02万
依托单位：
KYOTO UNIVERSITY
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B).
财政年份：
1998
资助国家：
日本
起止时间：
1998 至 2000
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-10450332/
关键词：
Medium range structure Glass melt Fragility of glass Pair function method Local atomic structure Thermal expansion Molecular dynamics X-ray radial distribution function analysis 高温X線回折ガラス構造短距離秩序動径分布解析 Unixプログラム

项目摘要

In this study, structural analysis of glass melts at high temperatures (〜1600℃) by means of X-ray diffraction has been dealt with. First, the principle and procedures of X-ray radial distribution function (RDF) analysis are described in detail. Second, the advantages of a pair function method and a molecular dynamics (MD) calculation method are also mentioned in detail, when they are used to interpret the obtained experimental RDF data. The X-ray diffraction apparatus used in this work is stated especially emphasizing that the photon counter with a high energy resolution such as Si(Li) solid state detector (SSD) should be used in order to obtain highly resolved RDF curves.The results obtained are as follows. First, the common computer programs written in C-language which made it possible to process the raw data and to calculate the RDF curves were developed using a Sun Ultra 5 workstation which is a UNIX machine. These programs are available on demand to anyone who wants to use them. S … More econd, structure analysis has been performed on SLS(16Na_2O 10CaO 74SiO_2) glass which is a model glass of commercial green glass pane in order to check the programs developed in this work. A well-resolved RDF curve was obtained for the room-temperature glass. Each peak was assigned to corresponding atomic pairs : Si-O at 0.164 nm, Na-O, Ca-O around 0.23 nm, O-O at 0.27 nm, Si-O-Si at 0.31〜0.32 nm and so on. It has been confirmed that they work perfectly. Then, the structure of SLS glass melt placed on a ZrO_2-dispersed Pt-10%Rh ribbon-heater(FKS16, Furuya Metals Co.) was analyzed at 1500℃ using a high temperature furnace in a similar way to that of the same glass at room temperature. Both the X-ray RDF analysis and MD calculation revealed that there is no distinct structural difference between the glass and melt, in other words, the network structure consisting of SiO_4 tetrahedra remains basically unchanged on melting. In this respect, the present soda-lime silicate glass can be classified into the "strong glass". It is also found from the MD calculation that the peaks due to the Na-O and Ca-O pairs become very broad and expand to the longer distance on melting, while the Si-O bondlength and the Si-O-Si bond angle remain almost unchanged. This result clearly indicates that the thermal motion of Na^+ and Ca^<2+> ions becomes remarkable at higher temperatures, leading to the thermal expansion. We can say that the thermal expansion of soda-lime silicate glasses is mainly governed by the thermal motion of Na^+ ions. Less

本文用X射线衍射法对高温（~ 1600℃）玻璃熔体进行了结构分析。首先，详细介绍了X射线径向分布函数（RDF）分析的原理和步骤。其次，对函数方法和分子动力学（MD）计算方法的优点也被详细提到，当他们被用来解释所获得的实验RDF数据。本文着重介绍了所用的X射线衍射装置，并强调为了获得高分辨的RDF曲线，应使用具有高能量分辨率的光子计数器，如Si（Li）固体探测器（SSD）。首先，使用Sun Ultra 5工作站（UNIX机器）开发了用C语言编写的通用计算机程序，该程序使得处理原始数据和计算RDF曲线成为可能。这些程序可按需提供给任何想使用它们的人。S ...更多信息其次，对商业绿色玻璃的模型玻璃SLS（16Na_2O10CaO74SiO_2）玻璃进行了结构分析，以验证本文所编制的程序。一个很好的解决RDF曲线，获得了室温玻璃。每一个峰都对应于相应的原子对：0.164 nm处的Si-O，0.23 nm附近的Na-O，Ca-O，0.27 nm处的O-O，0.31 ~ 0.32 nm处的Si-O-Si等，证实了它们都能很好地工作。然后，在FKS 16型铂-铑（Pt-10%Rh）带式加热器（Furuya Metals Co.，Ltd.）在1500℃下使用高温炉以类似于相同玻璃在室温下的方式进行分析。X射线RDF分析和MD计算均表明，玻璃与熔体之间没有明显的结构差异，即由SiO_4四面体组成的网络结构在熔化过程中基本保持不变。在这方面，本发明的钠钙硅酸盐玻璃可被分类为“强玻璃”。分子动力学计算还发现，Na-O和Ca-O对的峰在熔化时变得很宽，并向更远的距离扩展，而Si-O键长和Si-O-Si键角几乎不变。这一结果清楚地表明，Na^+和Ca^<2+>离子的热运动在较高温度下变得显著，导致热膨胀。可以说，钠钙硅酸盐玻璃的热膨胀主要受Na^+离子热运动的控制。少