燕山大学学报2018，Vol.42Issue(2)：134-139,6.DOI:10.3969/j.issn.1007-791X.2018.02.006
网络修饰体对铝硅酸盐系玻璃微观结构的影响:第一性原理分子动力学模拟
Effects on structure of aluminosilicate glass with type of network modifier cations:ab-initio molecular dynamic simulations
摘要
Abstract
Aluminosilicate glass plays an important role in the glass industry, due to its good chemical stability, mechanical strength, and low coefficient of expansion. The microstructure of aluminosilicate glass with different network modifier cations were studied by ab-initio molecular dynamic simulations. It is found that when the modifier cations M/Al=1/2 or R/Al=1(M=Ca2+、Mg2+, R=K+、Na+),aluminium atoms have almost transformed into [AlO4] tetrahedrons, but there is a certain number of non-bridging oxygens existed, which is not consistent with previous theory. Based on the analysis of the radial distribution function, the bond angle distribution, coordination number and Qnetc., the effects of local environmental properties of Si/Al from network modifier are discussed. The results show that the electric field strength(z/r2) of the network modifier is the main factor influencing the microstructure of aluminosilicate glass. When the network modifier provides free oxygen to break up the network, it also has the effect of attracting broken bonds, and the stronger the electric field is, the stronger the accumulation is, and the better the coherence of the network.关键词
铝硅酸盐玻璃/网络修饰体/第一性原理分子动力学模拟/微观结构Key words
aluminosilicate glass/network modifier cations/ab-initio molecular dynamic simulation/microstructure分类
化学化工引用本文复制引用
龚海明,宋斌,赵高凌,汪建勋,韩高荣..网络修饰体对铝硅酸盐系玻璃微观结构的影响:第一性原理分子动力学模拟[J].燕山大学学报,2018,42(2):134-139,6.基金项目
"十三五"国家重点研发计划资助项目(2016YFB0303700) （2016YFB0303700）
