Abstract

The molecular dynamics method is used to analyze the effect of K₂O on crystallization of SiO₂-Li₂O glass. The dependence of Qⁿ (Number of bridging oxygens connected to a silicon atom in the network) on temperature was calculated, which was used to analyze the crystallization behavior of three glasses combined with their XRD results. The relationship between Qⁿ and crystalline phases was finally established. When Q³ > Q² and Q⁴ is high, LD is the only crystalline phase at both low and high temperature (with a cutoff point of 973 K). When Q³ > Q² and Q⁴ is low, LMS is a major crystalline phase and LD is a minor crystalline phase at low temperature, but LD is a major crystalline phase and LMS is a minor crystalline phase at high temperature. When Q³ ≈ Q² and Q⁴ is low, LMS is the only crystalline phase at both low and high temperature.

1. HIGHLIGHTS

2. The Qⁿ of SiO₂-Li₂O glass and its variation with temperature were calculated by molecular dynamics simulation.

3. The relationship between Qⁿ and crystalline phases was established.

4. The effect of K₂O on crystallization of SiO₂-Li₂O glass was elucidated based on Qⁿ.

摘要

采用分子动力学方法分析了K _{2 O对SiO 2} -Li ₂ O玻璃结晶的影响。计算了Q ⁿ （连接到网络中硅原子的桥接氧的数量）对温度的依赖性，用于结合 XRD 结果分析三种玻璃的结晶行为。最终建立了Q ⁿ与晶相之间的关系。当Q ³ > Q ²且Q ⁴高时，LD是低温和高温下唯一的结晶相（截止点为973 K）。当问³> Q ²和Q ⁴低，低温时LMS是主晶相，LD是副晶相，但高温时LD是主晶相，LMS是副晶相。当Q ³ ≈ Q ²且Q ⁴较低时，LMS是低温和高温下唯一的结晶相。

1. 强调

2. 通过分子动力学模拟计算了SiO ₂ -Li ₂ O玻璃的Q ⁿ及其随温度的变化。

3. 建立了Q ⁿ与晶相之间的关系。

4. 基于Q ⁿ_{阐明了K 2 O对SiO 2} -Li ₂ O玻璃结晶的影响。