分子动力学在耐火材料研究中的应用进展  

Research Progress of Molecular Dynamics Applied in the Research Refractory Materials

作　　者：祁欣 刘德嵩 罗旭东 张磊[1] QI Xin;LIU Desong;LUO Xudong;ZHANG Lei(School of Metallurgy and Materials Engineering,Liaoning Institute of Science and Technology,Benxi Liaoning 117004,China;Anhui Conch-SCG Refractory Company Limited,Wuhu Anhui 241070,China)

机构地区：[1]辽宁科技学院冶金与材料工程学院,辽宁本溪117004 [2]安徽海螺暹罗耐火材料有限公司,安徽芜湖241070

出　　处：《辽宁科技学院学报》2023年第4期19-21,101,共4页Journal of Liaoning Institute of Science and Technology

基　　金：辽宁省教育厅基本科研项目面上项目“钢包渣线用方镁石-碳化硅-碳耐火材料的应用基础研究”(LJKMZ20221680);辽宁省教育厅基本科研项目面上项目“KX84系列牙爪大跑道接触疲劳分析与预防”(LJKZ1067).

摘　　要：对分子动力学的基本原理进行了简介,综述了国内外学者通过分子动力学方法研究耐火材料的进展。在耐火材料的界面结合机制研究中,分子动力学可以计算界面结合能、界面键弛豫等物理量,能够从理论角度更准确地理解界面性能和界面行为。在耐火材料的抗渣性研究中,分子动力学可以分析高温熔渣中不同粒子对的键长、键角、配位关系,以及熔渣体系中的氧离子种类和微结构单元种类的分布。在耐火材料的热学性能研究中,分子动力学可以模拟超临界、深过冷等环境,测量实验中无法获得的物理量,进而从微观角度解释实验现象。分子动力学模拟具有计算速度快、模拟结果与实验结果误差小、研究成本低等优势,为耐火材料的设计和开发提供了数据支撑和理论指导。A brief introduction was given to the fundamentals of molecular dynamics,and the progress by domestic and foreign investigators in studying refractory materials using molecular dynamics methods was reviewed.In the study of interfacial bonding mechanism of refractories,molecular dynamics could calculate the interface binding energy,interface bond relaxation and other physical quantities,which could give a more accurate understanding of the interface performance and behavior from a theoretical perspective.In the study of slag resistance,molecular dynamics could analyze the bond length,bond angle,coordination relationship of different particle pairs of slag at high-temperature,as well as the distribution of oxygen ion types and microstructure unit types in the slag system.In the study of thermal properties of refractories,molecular dynamics could simulate environments such as supercritical and deep undercooling,measure physical quantities that cannot be obtained via experiments,and explain experimental phenomena from a microscopic perspective.Molecular dynamics simulation has the advantages of rapid computing speed,less deviation between simulation and experimental results,and low costs of research,thus providing data support and theoretical guidance for the design and development of refractories.

关 键 词：耐火材料 分子动力学 界面结合机制 抗渣性 热学性能 

分 类 号：TQ175.1[化学工程—硅酸盐工业]