电子玻璃中碱金属离子扩散行为的分子动力学研究

发布时间：2018-05-20 04:27

本文选题：电子玻璃 + 经典分子动力学　；参考：《燕山大学学报》2017年04期

【摘要】：电子玻璃是应用于电子、微电子、光电子领域的一类高技术产品,随着电子产品的轻薄化需求越来越高,超薄电子玻璃的研究成为国内外研究重点。本文利用经典分子动力学对比研究了钠钙硅酸盐玻璃和高碱高铝硅酸盐玻璃的微观结构和碱金属离子的扩散行为。模拟统计了两种电子玻璃中的径向分布函数,Si-O键长约为0.161 nm,Al-O键长约为0.174 nm,与文献值对比验证了模拟结果的可靠性。键长键角分析结果表明,玻璃体系中阳离子与O的作用力大小顺序为SiAlMgCaNaK;网络外体使[SiO_4]四面体和[AlO_4]四面体发生变形,由于Al-O之间的作用力稍弱,变形程度更大。[SiO_4]四面体和[AlO_4]四面体的连接能够提供更宽的离子扩散通道,高碱高铝硅酸盐玻璃模拟计算700 K时Na~+的扩散系数约为4.22×10~(-11)m~2/s,K~+约为0.76×10~(-11)m~2/s。
[Abstract]:Electronic glass is a kind of high-tech products applied in the fields of electronics, microelectronics and optoelectronics. With the increasing demand for the thinning of electronic products, the research of ultra-thin electronic glass has become the research focus at home and abroad. In this paper, the microstructure and diffusion behavior of alkali metal ions in sodium calcium silicate glass and high alkali high aluminum silicate glass have been studied by means of classical molecular dynamics. The radial distribution function (RDF) Si-O bond length of two kinds of electronic glasses is estimated to be about 0.161 nm and the length of Al-O bond is about 0.174 nm. The bond angle analysis results show that the order of interaction force between cation and O in glass system is SiAlMgCaNaK, and the external network causes deformation of [SiO_4] tetrahedron and [AlO_4] tetrahedron. The connection between [SiO_4] tetrahedron and [AlO_4] tetrahedron can provide a wider ion diffusion channel, and the diffusion coefficient of Na ~ (2 +) is about 4.22 脳 10 ~ (-1) ~ (-1) ~ (-1) ~ (-1) ~ (-1) (K ~ (~) ~ 0.76 脳 10 ~ (-1) ~ (-11) m ~ (2) 路s ~ (-1) for high alkali-high aluminosilicate glasses at 700K.
【作者单位】：浙江大学材料科学与工程学院;浙江大学硅材料国家重点实验室;
【基金】：“十三五”国家重点研发计划资助项目(2016YFB0303700)
【分类号】：TQ171.7

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