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通过经典分子动力学模拟及一个新建的结构热力学模型计算获得了硅酸钙熔体的局域结构单元的全程分布。将这两种方法获得的5种SiO四面体的Qi分布进行比较,并与Raman光谱实验结果进行比较,结果吻合得非常好。这不仅给出了微结构单元在全成分范围内的全景分布,而且证明了我们的模型适合于针对光谱实验数据的后续热力学计算。与此同时,由不同歧化反应控制的5个成分区间也被精确划分。还从该结构热力学模型中首次获得了Qi之间的两种连接方式Qi-Ca-Qj和Qi-[Ob]-Qj的分布情况,并由此证明所有成分中都是以等价连接为主要的连接方式。
Through the classical molecular dynamics simulation and a new structural thermodynamic model, the whole distribution of the local structural units of the calcium silicate melt is obtained. The Qi distributions of the five SiO tetrahedra obtained by the two methods were compared and compared with the results of Raman spectroscopy. The results agree well with each other. This not only gives a panoramic distribution of the microstructure elements over the full compositional range, but also proves that our model is suitable for subsequent thermodynamic calculations for spectroscopic experimental data. At the same time, the five component intervals controlled by different disproportionation reactions are also precisely classified. We also obtain the distribution of Qi-Ca-Qj and Qi- [Ob] -Qj for the first time from the thermodynamic model of the structure and prove that all the components are based on the equivalent connection The connection method.