分子动力学模拟在冶金熔渣中的应用进展

doi:10.11896/cldb.20050260

材料导报

2021, Vol. 35

Issue (21): 21099-21104 https://doi.org/10.11896/cldb.20050260

材料与可持续发展（四）——材料再制造与废弃物料资源化利用^*

分子动力学模拟在冶金熔渣中的应用进展

张晓博, 刘承军, 姜茂发

东北大学多金属共生矿生态化冶金教育部重点实验室, 沈阳 110819

Application and Perspective of Molecular Dynamics Simulation on Metallurgical Slag

ZHANG Xiaobo, LIU Chengjun, JIANG Maofa

Key Laboratory for Ecological Metallurgy of Multimetallic Ores, Ministry of Education, Northeastern University, Shenyang 110819, China

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摘要冶金熔渣是由多种氧化物组成的熔体,常见的有硅酸盐熔渣和铝酸盐熔渣。冶金熔渣具有绝热保温、防止二次氧化、吸收钢液中夹杂物、去除钢液中有害元素等重要作用,制备性能优良的熔渣是实现冶金流程节能减排和绿色发展的重要保证,为此有必要系统地研究冶金熔渣的熔体结构和性质。目前,采用模拟实验直接研究高温熔渣熔体结构和性质的限制因素较多,分子动力学模拟可以弥补实验研究方面的不足。
由于冶金熔渣种类繁多、复杂多变,如何在冶金熔渣的微观结构与宏观性质之间建立广泛的关联是当今国内外学者的研究重点。分子动力学模拟可以获得熔渣中不同粒子对的键长、键角、配位数等完整的熔体结构数据。基于此,研究者利用熔体结构的聚合度建立了多组元熔渣黏度与熔体结构单元的定量关系。此外,熔渣的电导率与熔体结构中离子的扩散能力有关,可以通过Nernst-Einstein关系式建立电导率和熔体结构之间的关系。
本文综述了分子动力学模拟在冶金熔渣中应用的相关研究。首先,对分子动力学模拟在冶金熔渣中的模拟过程进行了介绍。然后,分别详述了分子动力学模拟技术在硅酸盐熔渣和铝酸盐熔渣中的应用现状。最后,总结了现有的问题,并对分子动力学模拟在冶金熔渣中的应用进行了展望。

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关键词: 分子动力学冶金熔渣硅酸盐铝酸盐熔体结构黏度

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

出版日期: 2021-11-10 发布日期: 2021-11-30

ZTFLH:

TF703.6

基金资助: 国家自然科学基金项目(51874082;51774087;U1908224)

通讯作者: liucj@smm.neu.edu.cn

作者简介: 张晓博,2011年毕业于东北大学,获得工学学士学位。现为东北大学多金属共生矿生态化冶金教育部重点实验室博士研究生,在姜茂发教授和刘承军教授的指导下进行研究。目前主要研究领域为冶金熔渣微观结构与宏观性能的关系。
刘承军,东北大学钢铁冶金系教授、博士生导师,冶金学院副院长,多金属共生矿生态化冶金教育部重点实验室副主任,钢冶金与资源循环研究所所长。先后主持包括国家重点研发计划、国家973、国家自然科学基金、国家科技支撑在内的国家级科研项目10项,省部级科研项目10项,企业重大科技攻关项目12项。入选辽宁省百千万人才工程百人层次。长期从事洁净钢冶炼工艺技术、特殊钢冶金渣系设计等相关领域的研究,发表学术论文280余篇,出版学术专著4部,授权国家发明专利21项。

引用本文:

张晓博, 刘承军, 姜茂发. 分子动力学模拟在冶金熔渣中的应用进展[J]. 材料导报, 2021, 35(21): 21099-21104.
ZHANG Xiaobo, LIU Chengjun, JIANG Maofa. Application and Perspective of Molecular Dynamics Simulation on Metallurgical Slag. Materials Reports, 2021, 35(21): 21099-21104.

链接本文:

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

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