Based on experimental data on density, molecular dynamics simulation of multicomponent oxide–fluoride melts SiO2–CaO–Al2O3–MgO–CaF2–Na2O–K2O–FeO in the approximation of the ionic bond model has been performed for the first time. The simulation results were discussed and compared with published experimental and calculated data. The obtained model suggested that the temperature dependence of the structure of the studied melt is weak. The diffusion mobility of fluoride ions and alkali metal ions was found to exceed that of the other ions. It was shown that the computer model provides adequate information on the structure of a melt of a certain chemical composition and also gives quite a realistic pattern of the atomic structure of a molten slag, which, in main parameters, agrees well with diffraction experiment data.

中文翻译：

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多组分氧化物-氟化物熔体结构的计算机模拟

基于密度的实验数据，首次对多组分氧化物-氟化物熔体 SiO2-CaO-Al2O3-MgO-CaF2-Na2O-K2O-FeO 进行了分子动力学模拟，该模拟近似于离子键模型。对模拟结果进行了讨论，并与公布的实验和计算数据进行了比较。获得的模型表明所研究的熔体结构的温度依赖性很弱。发现氟离子和碱金属离子的扩散迁移率超过其他离子。结果表明，计算机模型提供了有关具有某种化学成分的熔体结构的足够信息，并且还给出了熔渣原子结构的非常真实的模式，其主要参数与衍射实验数据非常吻合。