Review of Molecular Dynamics Studies on Carbon-Coated Metal Nanoparticles at Elevated Temperatures

Aluminum, as a metal material with excellent mechanical properties and high energy density, is widely used in fields such as aerospace, automotive manufacturing, and energetic materials. However, the performance of nanoaluminum powder (ANP) is limited due to issues such as surface oxidation, formation of oxide layers, and aggregation. Carbon coating, as an effective surface modification method, can significantly enhance the high-temperature stability and oxidation resistance of ANP. This paper focuses on aluminum-based carbon-coated nanocomposite particles with core–shell structure, summarizes the research progress of molecular dynamics (MD) method, and deeply explores the thermal melting behavior and high-temperature oxidation mechanism of nanometal particles. By analyzing the influence of factors such as carbon coating thickness, structure, and temperature on the thermal stability and oxidation kinetics of composite particles, the microevolution mechanism of core–shell structure under thermal action is revealed. Finally, a summary and outlook are made on optimizing the preparation process of carbon-coated ANP and expanding its application scenarios. This study can provide reference opinions for researchers of aluminum-based carbon-coated nanocomposites with core–shell structures and scientists and engineers.