燕山大学学报2017，Vol.41Issue(4)：317-322,328,7.DOI:10.3969/j.issn.1007-791X.2017.04.006
Na/Al比对Na2O-Al2O3-SiO2玻璃体系微观结构的分子动力学模拟研究
Molecular dynamics simulation for effects of Na/Al ratio on microstructure in system of Na2O-Al2O3-SiO2
摘要
Abstract
The microstructure of the glass in the Na2 O-Al2 O3-SiO2 system was studied using molecular dynamic simulations employing the potential function of Born-Mayer-Huggins (BMH).Pair distributions functions (PDFs) of the cations to oxygen,bond between three cations ( BAD) ,coordination of the network forming cations (CN) and the number of the bridging oxygen ( Qn ) were calculated.The results indicated that the ratio of Na/Al had few influence on the bond lengths of Si-O、Al-O、O-O, which were 0.1605 nm,0.1765 nm and 0.2625 nm,respectively. However,the bond lengths of Na-O decreased with the radio of Na/Al.The Si-O tetrahedra had the more stable structure than Al-O tetrahedra.When the ratio of Na/Al was low,AlⅥ was absent and AlⅣtricluster is present, while SiⅤ was detected in the system when Na/Al reached 2. With the increase of Na/Al, the average distribution of Al-T and the content of tricluster oxygen decreased.关键词
Na/Al比/分子动力学模拟/玻璃/微观结构Key words
the ratio of Na/Al/molecular dynamics simulation/glass/microstructure分类
化学化工引用本文复制引用
张璐,田英良,李俊杰,李建峰..Na/Al比对Na2O-Al2O3-SiO2玻璃体系微观结构的分子动力学模拟研究[J].燕山大学学报,2017,41(4):317-322,328,7.基金项目
国家重点研发计划资助项目(2016YFB0303701-03) （2016YFB0303701-03）
