分子动力学模拟在冶金熔渣中的应用进展

doi:10.11896/cldb.20050260

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Abstract Metallurgical slag is a melt composed of multiple oxides, and it can be classified into silicate slag and aluminate slag. Metallurgical slag has important functions in metallurgy such as heat insulation, prevention of secondary oxidation of molten steel, absorption of inclusions and removal of harmful elements in molten steel. The research and development of slag with excellent performance is a critical guarantee for energy saving, emission reduction and green development of the metallurgy process, so that it is necessary to systematically study the melt structure and properties of metallurgical slag. At present, molecular dynamics (MD) simulation has become an extraordinary method to understand the melt structure and properties of high temperature slag, since experiments would be limited by the availability of the equipment.
Due to the variety and complexity of metallurgical slag, the establishment in a wide range of correlations between the microstructure and macroscopic properties of metallurgical slag has become the research focus of researchers at home and abroad. MD simulation can obtain complete melt structure data such as bond length, bond angle and coordination number of different particle pairs in the slag. Based on this, the researchers used the degree of polymerization of the melt structure to establish the quantitative relationship between the viscosity and the structural units in multi-component slags. In addition, the conductivity of the slag is related to the diffusion capacity of ions in the melt structure, and the relationship between the conductivity and the melt structure can be established through the Nernst-Einstein equation.
In this paper, the application of MD simulation on metallurgical slag is reviewed. First, the process of MD simulation used in metallurgical slag is described. Then, the application status of MD simulation on silicate slag and aluminate slag is introduced in detail respectively. Finally, the prospect of MD simulation on metallurgical slag is proposed by summarizing the existing problems in current researches.

Key words： molecular dynamics metallurgical slag silicate aluminate melt structure viscosity

Published: 30 November 2021

CLC number:

TF703.6

Fund:National Natural Science Foundation of China (51874082, 51774087, U1908224).

About author:: Xiaobo Zhang received his B.S. degree in Metallurgical engineering from Northeastern University in 2011. He is currently pursuing his Ph.D. at the Key Laboratory for Ecological Metallurgy of Multimetallic Ores (Mi-nistry of Education), Northeastern University under the supervision of Prof. Chengjun Liu and Prof. Maofa Jiang. His research has focused on the relationship between microstructure and macroscopic properties of me-tallurgical slag.
Chengjun Liu received his B.S., M.S., and Ph.D. degrees in Iron and Steel Metallurgy from Northeastern University in 1995, 1998, and 2001, respectively. In January 2010, he became a professor of Northeastern University. In January 2013, he was appointed as the Deputy Chief of the Key Laboratory for Ecological Me-tallurgy of Multimetallic Ores (Ministry of Education), Northeastern University. His research interests are clean steel smelting process technology, special steel metallurgy slag system design and other related fields.

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Cite this article:

ZHANG Xiaobo,LIU Chengjun,JIANG Maofa. Application and Perspective of Molecular Dynamics Simulation on Metallurgical Slag[J]. Materials Reports, 2021, 35(21): 21099-21104.

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http://www.mater-rep.com/EN/10.11896/cldb.20050260 OR http://www.mater-rep.com/EN/Y2021/V35/I21/21099

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