文献类型：期刊文献

中文题名：Na_(2)O–Li_(2)O–Al_(2)O_(3)–SiO_(2)–P_(2)O_(5)玻璃的结构与性能的分子动力学模拟

英文题名：Structure and Properties of Na_(2)O–Li_(2)O–Al_(2)O_(3)–SiO_(2)–P_(2)O_(5)Glasses via Molecular Dynamics Simulations

作者：陈春雨[1];胡浩[1];钟聪[1];刘学良[1];曾惠丹[1]

机构：[1]华东理工大学材料科学与工程学院,上海200237

年份：2022

卷号：50

期号：2

起止页码：378

中文期刊名：硅酸盐学报

外文期刊名：Journal of The Chinese Ceramic Society

收录：CSTPCD;;EI(收录号：20220811678445);Scopus;北大核心:【北大核心2020】；CSCD:【CSCD2021_2022】；

基金：国家自然科学基金项目(51872092,52072122)。

语种：中文

中文关键词：磷硅酸盐玻璃;分子动力学;模拟;结构性质;扩散行为;网络聚合度

外文关键词：phosphosiliate glass;molecular dynamics;simulation;structure properties;diffusion behavior;network polymerization

摘要：磷硅酸盐玻璃因有着良好的生物活性和光学性能,已广泛用于生物材料、光纤等领域。运用分子动力学模拟方法研究Li_(2)O含量对Na_(2)O–Al_(2)O_(3)–SiO_(2)–P_(2)O_(5)玻璃的微观结构以及扩散性能影响,着重讨论了其微观结构与维氏硬度,扩散系数之间的关系。结果表明:玻璃的磷网络聚合度(Qp)随着Li_(2)O逐渐替代Na_(2)O而增加,硬度随着Qp的增加而增大。体系中Li^(+)的自扩散系数比Na^(+)大,即Li^(+)比Na^(+)更易扩散。Li^(+)的势垒随着Li2O增加而逐渐变小,Li_(2)O对Na_(2)O取代有益于Li^(+)扩散。
Phosphosilicate glasses are widely used in optical fiber,biological materials and other fields because of their excellent optical properties and biological activity.The influence of Li_(2)O content on the microstructure and diffusion properties of Na_(2)O–Al_(2)O_(3)–SiO_(2)–P_(2)O_(5)glass was investigated via molecular dynamics simulation,and the relationship among the microstructure,Vickers hardness and diffusion coefficient was analyzed.The results show that the degree of phosphorus network polymerization(Q^(P))increases with the substitution of Li_(2)O for Na_(2)O,and the hardness increases with the increase of Q^(P).The self-diffusion of Li^(+) ions is greater than that of Na^(+) ions,indicating that Li^(+) ions are easier to diffuse rather than Na^(+) ions.The potential barrier of Li^(+) ions decreases with the increase of Li_(2)O.Li_(2)O is beneficial to the substitution of Na_(2)O for the diffusion of Li^(+) ions.