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

doi:10.11896/cldb.24090067

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Abstract During the reduction process, the composition of PbO-CaO-SiO₂-FeO_x-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.

Key words： reduction smelting of high-lead slag molecular dynamics simulation complex silicates bridge oxygen structure polymerization degree

Published: 10 October 2025 Online: 2025-09-24

CLC number:

TF812

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	Articles by authors
	YANG Jianjun
	CUI Yaru
	WANG Guohua
	LI Xiaoming
	LI Feng
	CHEN Lei
	YANG Shufeng

Cite this article:

YANG Jianjun,CUI Yaru,WANG Guohua, et al. Molecular Dynamics Simulation on Structure and Properties of PbO-FeO_x-CaO-SiO₂-ZnO High-lead Slag During Reduction Smelting Process[J]. Materials Reports, 2025, 39(19): 24090067-5.

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https://www.mater-rep.com/EN/10.11896/cldb.24090067 OR https://www.mater-rep.com/EN/Y2025/V39/I19/24090067

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