Prediction of the Young's modulus of silicate glasses by topological constraint theory
Prediction of the Young's modulus of silicate glasses by topological constraint theory
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DOI：
10.1016/j.jnoncrysol.2019.03.033
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发表时间：
2019-06
影响因子：
3.5
通讯作者：
Kai Yang;Benjamin Yang;Xinyi Xu;C. Hoover;M. Smedskjaer;M. Bauchy
中科院分区：
文献类型：
--
作者：
Kai Yang;Benjamin Yang;Xinyi Xu;C. Hoover;M. Smedskjaer;M. Bauchy
了解和预测硅酸盐玻璃硬度的组成依赖关系是各种技术应用的关键。在这里，我们提出了一个新的拓扑模型来预测硅酸盐玻璃的杨氏模数。我们发现，杨氏模数由原子网络中作用的键伸缩和键弯曲拓扑约束的体积密度决定。预测的杨氏模量值与分子动力学和实验数据在很宽的组成范围(整个铝硅酸钙三元体系)和很大范围的杨氏模量值(从大约80到160 GPA)上都有很好的一致性。
Understanding and predicting the compositional dependence of the stiffness of silicate glasses is key for various technological applications. Here, we propose a new topological model for predicting the Young's modulus of silicate glasses. We show that the Young's modulus is governed by the volumetric density of bond-stretching and bond-bending topological constraints acting in the atomic network. The predicted Young's modulus values offer an excellent agreement with molecular dynamics and experimental data over a wide domain of compositions (the entire calcium aluminosilicate ternary system) and a large range of Young's modulus values (from around 80 to 160 GPa).