Analytical model of the network topology and rigidity of calcium aluminosilicate glasses
Analytical model of the network topology and rigidity of calcium aluminosilicate glasses
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DOI：
10.1111/jace.17781
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发表时间：
2021-03
影响因子：
3.9
通讯作者：
Kai Yang;Yu-Song Hu;Zhou Li;N. Krishnan;M. Smedskjaer;C. Hoover;J. Mauro;G. Sant;M. Bauchy
中科院分区：
文献类型：
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作者：
Kai Yang;Yu-Song Hu;Zhou Li;N. Krishnan;M. Smedskjaer;C. Hoover;J. Mauro;G. Sant;M. Bauchy
拓扑约束理论（TCT）已经能够预测氧化物玻璃的各种性质作为其组成和结构的函数。然而，TCT的鲁棒应用依赖于对网络结构和拓扑的准确知识。在这里，基于经典的分子动力学模拟，我们推导出一个完全解析模型描述的钙铝硅酸盐[（CaO）x（Al 2 O3）y（SiO2）1-x-y，CAS]三元系统的拓扑结构。该模型产生的CAS系统的组成和温度的函数的刚性（柔性，均衡，或应力刚性）的状态。这些结果揭示了网络拓扑结构和玻璃形成能力之间存在的相关性。这项研究表明，玻璃形成能力是编码在网络拓扑结构的液体状态，而不是玻璃态。
Topological constraint theory (TCT) has enabled the prediction of various properties of oxide glasses as a function of their composition and structure. However, the robust application of TCT relies on accurate knowledge of the network structure and topology. Here, based on classical molecular dynamics simulations, we derive a fully analytical model describing the topology of the calcium aluminosilicate [(CaO)x(Al2O3)y(SiO2)1–x–y, CAS] ternary system. This model yields the state of rigidity (flexible, isostatic, or stressed-rigid) of CAS systems as a function of composition and temperature. These results reveal the existence of correlations between network topology and glass-forming ability. This study suggests that glass-forming ability is encoded in the network topology of the liquid state rather than that of the glassy state.