Review of molecular dynamics simulation in extraction metallurgy

• Published in: Computational materials science Vol. 258; p. 114111
• Main Authors: Yang, Weichen, Gao, Zhe, Li, Shaoxiong, Deng, Linxing, Liang, Biao, Kong, Xiangfeng, Chen, Xiumin, Liu, Dachun, Yang, Bin
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.08.2025
• Subjects: Diffusion process; Interfacial behavior; Metallurgical applications; Microstructure; Molecular dynamics simulation; Potential function; Slag; Interfacial behavior; Metallurgical applications; Slag; Diffusion process; Potential function; Molecular dynamics simulation; Microstructure
• ISSN: 0927-0256
• DOI: 10.1016/j.commatsci.2025.114111

[Display omitted] •Provides a detailed review of Molecular Dynamics simulations in extraction metallurgy.•Analyzes slag thermodynamics, diffusion mechanisms, and interfacial reactions.•Summarizes key MD potentials and algorithm advances.•Reviews popular MD software, highlighting strengths and limitations.•Identifies method limitations and future research directions. Molecular dynamics (MD) simulations play an essential role in making up for the limitations of conventional methods used to study the microstructure and properties of substances. This article firstly reviews the development history and application fields of MD simulations, introduces the basic theories and methods of molecular dynamics simulation, and summarizes the commonly used potential functions and simulation algorithms. Secondly, it focuses on the application of MD simulation methods in the field of metallurgical engineering, and reviews the current status and recent advances in their application to the study of metallurgical slag, diffusion process and interfacial behaviors, which provides a strong support for a deeper understanding of the microscopic behaviors of metals, alloys and other materials. The paper also reviews the common MD simulation software used in metallurgy and discusses their specific applications in simulating complex metallurgical systems. Finally, the application of molecular dynamics simulation in metallurgy is summarized, challenges are presented, and future developments in the field are envisaged.