Effect of Al2O3/Na2O ratio on structure, elastic modulus and thermal expansion of Na2O-MgO-Al2O3-SiO2 glasses studied by molecular dynamics simulations and experiments

IF 3.2 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of Non-crystalline Solids Pub Date : 2025-04-14 DOI:10.1016/j.jnoncrysol.2025.123524

Yang Guo , Gao Wenkai , Kang Zeyu , Wu Xue , Hou Yansheng , Cui Jing , Li Xinyu , Zhang Shuo , Yue Yunlong , Kang Junfeng

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引用次数: 0

Abstract

In this study, molecular dynamics simulations and experiments were jointly employed to investigate the effects of increasing Al₂O₃/Na₂O ratio on the structure, elastic modulus, and coefficient of thermal expansion (CTE) in the Na₂O-MgO-A1₂O₃-SiO₂ glass system. The results showed that with the increase of Al₂O₃/Na₂O, the content of bridging oxygen (BO) and tri-cluster oxygen (TO) increased, while non-bridging oxygen (NBO) attached to [SiO₄] was preferentially converted into bridging oxygen. The medium-range structural units Qⁿ transformed according to the equation Q³ + Q² → Q⁴. Concurrently, the ring size changed from large rings to smaller rings, which indicated the increase of glass network connectivity. As the Al₂O₃/Na₂O ratio increased, the elastic modulus of samples increased significantly, while CTE decreased. The simulated properties exhibited trends consistent with experimental results. In addition, the ratio of non-bridging oxygen to tetrahedral coordination cation (NBO/T) was linearly correlated with elastic modulus and CTE.

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通过分子动力学模拟和实验研究了Al2O3/Na2O配比对Na2O- mgo -Al2O3- sio2玻璃结构、弹性模量和热膨胀的影响

本研究采用分子动力学模拟和实验相结合的方法，研究了Al2O3/Na2O比例增大对Na2O- mgo - a12o3 - sio2玻璃体系结构、弹性模量和热膨胀系数（CTE）的影响。结果表明：随着Al2O3/Na2O的增加，桥氧（BO）和三簇氧（TO）的含量增加，而附着在[SiO4]上的非桥氧（NBO）优先转化为桥氧；中程结构单元Qn按方程Q3 + Q2→Q4变换。同时，环的尺寸由大环变为小环，表明玻璃网络的连通性增强。随着Al2O3/Na2O比的增大，试样的弹性模量显著增大，而CTE降低。模拟结果与实验结果一致。此外，非桥氧与四面体配位阳离子之比（NBO/T）与弹性模量和CTE呈线性相关。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Non-crystalline Solids 工程技术-材料科学：硅酸盐

CiteScore

6.50

自引率

11.40%

发文量

576

审稿时长

35 days

期刊介绍： The Journal of Non-Crystalline Solids publishes review articles, research papers, and Letters to the Editor on amorphous and glassy materials, including inorganic, organic, polymeric, hybrid and metallic systems. Papers on partially glassy materials, such as glass-ceramics and glass-matrix composites, and papers involving the liquid state are also included in so far as the properties of the liquid are relevant for the formation of the solid. In all cases the papers must demonstrate both novelty and importance to the field, by way of significant advances in understanding or application of non-crystalline solids; in the case of Letters, a compelling case must also be made for expedited handling.