分子动力学模拟在冶金熔渣中的应用进展  

Application and Perspective of Molecular Dynamics Simulation on Metallurgical Slag

作　　者：张晓博[1] 刘承军[1] 姜茂发[1] ZHANG Xiaobo;LIU Chengjun;JIANG Maofa(Key Laboratory for Ecological Metallurgy of Multimetallic Ores,Ministry of Education,Northeastern University,Shenyang 110819,China)

机构地区：[1]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

出　　处：《材料导报》2021年第21期21099-21104,共6页Materials Reports

基　　金：国家自然科学基金项目(51874082,51774087,U1908224)。

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。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

关 键 词：分子动力学 冶金熔渣 硅酸盐 铝酸盐 熔体结构 黏度 

分 类 号：TF703.6[冶金工程—钢铁冶金]