燕山大学学报2017，Vol.41Issue(4)：304-310,7.DOI:10.3969/j.issn.1007-791X.2017.04.004
电子玻璃中碱金属离子扩散行为的分子动力学研究
Molecular dynamics simulation on diffusion behaviors of alkali metal Ions in electronic glasses
摘要
Abstract
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.关键词
电子玻璃/经典分子动力学/玻璃微观结构/离子扩散Key words
electronic glass/classical molecular dynamics/glass microstructure/ion diffusion分类
化学化工引用本文复制引用
赵亚贤,刘涌,乔旭升,韩高荣..电子玻璃中碱金属离子扩散行为的分子动力学研究[J].燕山大学学报,2017,41(4):304-310,7.基金项目
"十三五"国家重点研发计划资助项目(2016YFB0303700) （2016YFB0303700）
