文献类型：期刊文献

中文题名：Al_(2)O_(3)取代SiO_(2)对铝硅酸盐玻璃结构和性能影响的分子动力学

英文题名：Effect of Al_(2)0_(3) Substituting SiO_(2) on Structure and Properties of Aluminosilicate Glass via Molecular Dynamics Analysis

作者：王超凡[1];钟聪[1];胡浩[1];曾惠丹[1];祖群[2]

机构：[1]华东理工大学材料科学与工程学院,上海200237;[2]中材科技股份有限公司南京玻璃纤维研究设计院,南京210012

年份：2022

卷号：50

期号：4

起止页码：886

中文期刊名：硅酸盐学报

外文期刊名：Journal of The Chinese Ceramic Society

收录：CSTPCD;;Scopus;北大核心:【北大核心2020】；CSCD:【CSCD2021_2022】；

基金：国家自然科学基金(NSFC51872092,52072122);国家重点研发计划项目(2021YFB3701600)。

语种：中文

中文关键词：碱铝硅酸盐玻璃;分子动力学模拟;微观结构;玻璃模量

外文关键词：alkali aluminosilicate glass;molecular dynamics simulation;microstructure;glass modulus

摘要：采用分子动力学模拟研究了Al/(Al+Si)摩尔比对碱铝硅酸玻璃短中程结构、弹性模量的影响。研究发现:随着Al/(Al+Si)比增大,玻璃网络中非桥氧向桥氧及三键氧转变;其中Al/(Al+Si)比大于0.3时,非桥氧主要转变为三键氧。随着Al/(Al+Si)比增大,结构单元向高聚合度转变,玻璃网络连通性增加,从而玻璃的弹性模量升高。通过模拟计算其弹性模量随Al/(Al+Si)比的增大而增大,与实验数据一致,验证了利用分子动力学模拟来指导高模量玻璃组成设计的可行性。
The influence of Al/(Al+Si)molar ratio on the short-/mid-range structure and elastic modulus of alkali aluminosilicate glass was investigated via molecular dynamics simulation.The results show that the non-bridging oxygen in the glass network transforms to bridging oxygen and triple-bonded oxygen as the ratio of Al/(Al+Si)increases.When the ratio of Al/(Al+Si)>0.3,the non-bridging oxygen mainly changes to triple bond oxygen.The structural units transform to a high degree of polymerization,the connectivity of the glass network increases,and the elastic modulus of the glass increases as the ratio of Al/(Al+Si)increases.The elastic modulus of glass increases with the increase of Al/(Al+Si)molar ratio.The data calculated by the simulation are consistent with the experimental results,thus verifying a feasibility ofusing the molecular dynamics simulation to improve the glass composition.