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首页> 外文期刊>ISIJ international >Effect of Fluorine on Melt Structure for CaO–SiO2–CaF2 and CaO–Al2O3–CaF2 by Molecular Dynamics Simulations
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Effect of Fluorine on Melt Structure for CaO–SiO2–CaF2 and CaO–Al2O3–CaF2 by Molecular Dynamics Simulations

机译：氟对CaO-SiO 2 -caf 2 2 o 3 3 3 3 3 3 - CAF 2 通过分子动力学模拟

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摘要

The melt structure with fluorine addition has been investigated using molecular dynamics (MD) simulation for the CaO–SiO_(2)–CaF_(2) and CaO–Al_(2)O_(3)–CaF_(2) ternary slag system. By analyzing the coordination number of the network framework, the results indicate that the structure of Si–O tetrahedron is more stable than the structure of Al–O tetrahedron. F~(?) ions are dominantly coordinated with Ca~(2+), there is a dynamic equilibrium between Ca~(2+) and the coordination anions (O~(2?) and F~(?)) in both systems, and the total coordination number (CN) is maintained between 6 and 7. The analysis of the distribution of oxygen types demonstrates the degree of polymerization (DOP) of network structure in CaO–SiO_(2)–CaF_(2) system is lower than that in CaO–Al_(2)O_(3)–CaF_(2) system. Although the addition of CaF_(2) can lower the viscosity of both slag systems, the microscopic reasons for that are completely different: in CaO–SiO_(2)–CaF_(2) system, CaF_(2) actually acts as network diluent, and creates the space where particles can move longer. But in CaO–Al_(2)O_(3)–CaF_(2) system, CaF_(2) can depolymerize the network structure of the melt.
机译：使用分子动力学（MD）模拟来研究具有氟加入的熔融结构，用于CAO-SIO_（2）-CAF_（2）和CAO-AL_（2）O_（3）-CAF_（2）三元渣系统。通过分析网络框架的协调数量，结果表明，Si-o四面体的结构比Al-O四面体的结构更稳定。 F〜（？）离子与Ca〜（2+）显着配位，Ca〜（2+）和配位阴离子之间存在动态平衡（O〜（2？）和f〜（Δ））并且总协调数（CN）保持在6和7之间。氧类型分布的分析显示CAO-SiO_（2）-CAF_（2）系统中网络结构的聚合程度（DOP）是较低的而不是CAO-AL_（2）O_（3）-CAF_（2）系统。虽然添加CAF_（2）可以降低炉渣系统的粘度，但这对于完全不同的显微原因：在CAO-SIO_（2）-CAF_（2）系统中，CAF_（2）实际上充当网络稀释剂，并创建粒子可以移动更长时间的空间。但在CAO-AL_（2）O_（3）-CAF_（2）系统中，CAF_（2）可以解解熔体的网络结构。

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