Molecular Dynamics Simulation on Structure and Properties of PbO-FeOx-CaO-SiO2-ZnO High-lead Slag During Reduction Smelting Process
YANG Jianjun1, CUI Yaru1,*, WANG Guohua1, LI Xiaoming1, LI Feng1, CHEN Lei1, YANG Shufeng2
1 School of Metallurgical Engineering, Xi’an University of Architecture and Technology, Xi’an, 710055, China 2 School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, China
Abstract: During the reduction process, the composition of PbO-CaO-SiO2-FeOx-ZnO high-lead slag continuously changes, which has a serious impact on the stability of physicochemical properties and process control. In this work, the influence mechanism of component variation on molten structure and dynamic characteristics of silicates was investigated from a microscopic perspective, through combining molecular dynamics simulation with experiments. And the reliability of the simulation results is verified by Raman spectroscopy structure analysis, macroscopic properties of melting temperature and viscosity. The results indicate that the polyanions such as [SiO4]4-, [Si2O7]6- and [Si2O6]4- play a major role in regulating the structure and properties of high-lead slag. As the reduction process goes on, the bridge oxygen structure in high lead-slag is transformed from Q0, Q1 to Q2. Meanwhile, the compounds with [SiO4]4- and [Si2O7]6- as structural units are reduced, while the amount of [Si2O6]4- dimer polyanion increases, resulting in a higher polymerization degree and worse fluidity, which is completely consistent with the viscosity measurement results of slag. In the later stage of reduction process, the reduced Fe2+ ions react with polyanion of silicon-oxygen, and precipitate a large amount of refractory iron silicate. In consequence, the diffusion ability of each ion in the system decreases, leading to a corresponding increase in melting temperature and viscosity.
杨建军, 崔雅茹, 王国华, 李小明, 李锋, 陈雷, 杨树峰. PbO-FeOx-CaO-SiO2-ZnO高铅渣还原过程熔渣结构及性能的分子动力学模拟[J]. 材料导报, 2025, 39(19): 24090067-5.
YANG Jianjun, CUI Yaru, WANG Guohua, LI Xiaoming, LI Feng, CHEN Lei, YANG Shufeng. Molecular Dynamics Simulation on Structure and Properties of PbO-FeOx-CaO-SiO2-ZnO High-lead Slag During Reduction Smelting Process. Materials Reports, 2025, 39(19): 24090067-5.
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2025, Vol. 39 
