Electronic glasses are a family of high-tech products used in electronics, microelectronics, optoelectronics field. With the increasing demand for electronic products, ultra-thin electronic glasses have become the focus of studies. In the present work, the microstructure and diffusion behaviors of alkali metal ions in sodium silicate silicate and high alkali aluminosilicate glass were studied by classical molecular dynamics.The radial distribution functions of the two types of electronic glasses were simulated.The simulated Si-O and Al-O bond length is about 0.161 and 0.174 nm, consistent with the literature values.The results show that the interaction between cations and O follows the order of Si>Al>Mg>Ca>Na>K. The SiO4 and AlO4 tetrahedron are deformed by network modifiers and, in particular, the deformation of AlO4 is much greater due to the weaker force between Al-O compared with Si-O.The alkali-high aluminosilicate glasses are found to have more bridging oxygen and more complete network compared with silicate glasses.High content of Al provides more diffusion channels, and the diffusion coefficient of alkali metal ions are enhanced, and the values of about 4.22×10-11 and 0.76×10-11 m2/s are achieved for Na+ and K+ at 700 K.%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Si>Al>Mg>Ca>Na>K;网络外体使[SiO4]四面体和[AlO4]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.[SiO4]四面体和[AlO4]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 m2/s,K+约为0.76×10-11 m2/s.
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