固/液界面动力学的分子动力学模拟研究进展  

Research progress in molecular dynamics simulation of solid/liquid interface migration kinetics

作　　者：崔德旭 屈佳润 李思佳 王欣欣 张建宝 王海丰[1] CUI Dexu;QU Jiarun;LI Sijia;WANG Xinxin;ZHANG Jianbao;WANG Haifeng(State Key Laboratory of Solidification Processing,Northwestern Polytechnical University,Xi’an 710072,China)

机构地区：[1]西北工业大学凝固技术国家重点实验室,西安710072

出　　处：《中国有色金属学报》2025年第1期1-17,共17页The Chinese Journal of Nonferrous Metals

基　　金：国家自然科学基金资助项目(52304414);中国博士后科学基金资助项目(2023M732871,2024T171169)。

摘　　要：凝固是自然界中普遍存在的由液态向固态的相变过程,对固/液界面迁移动力学过程的研究直接影响着非平衡凝固理论的发展。受制于实验手段,目前很难对固/液界面附近的原子行为直接进行原位观测。随着分子模拟理论的不断深入,以此为基础的分子动力学模拟技术(Molecular dynamics, MD)为固/液界面迁移等非平衡动力学过程的研究及相关理论的发展提供了新途径。本文首先简要介绍固/液界面迁移动力学的分子动力学模拟实现的方法;随后系统介绍了纯物质、二元合金及多主元合金固/液界面迁移动力学的分子动力学模拟研究进展;最后,总结说明了分子动力学模拟技术在固/液界面迁移研究的重要性,并对未来分子动力学模拟在凝固领域的发展进行了展望。Solidification is a common phase transition process from liquid to solid in nature,and the study of the migration kinetics of solid/liquid interfaces directly affects the development of non-equilibrium solidification theory.Due to experimental limitations,it is difficult to directly investigate the atomic behavior adjacent on the S/L interface in-situ.With the continuous deepening of molecular simulation theory,the molecular dynamics simulation technology(MD)developed on this basis provides a new approach for the study of non-equilibrium dynamic process,such as solid/liquid interface migration and the development of related theories.In this article,a brief introduction is given to the method of molecular dynamics simulation for the migration dynamics of solid/liquid interface.Subsequently,the molecular dynamics simulation research progress on solid/liquid interface migration dynamics of pure substances,binary alloys,and multi principal component alloys was systematically introduced.Finally,the importance of molecular dynamics simulation technology in the study of solid/liquid interface migration was summarized,and the future development of molecular dynamics simulation in the field of solidification was discussed.

关 键 词：固/液界面 晶体生长动力学 非平衡凝固 分子动力学模拟 

分 类 号：TG111.4[金属学及工艺—物理冶金]