Enhancing understanding metal matrix composites through molecular dynamics simulation: A comprehensive review

Metal-matrix composites (MMCs) attracts have gained significant attention in recent years and are extensively utilized in aerospace field due to their exceptional properties. Molecular dynamics simulation are suitable for describing interface behavior and predicting the mechanical properties of MMCs. This paper provides a review of mechanical properties prediction, physical processes and strengthen mechanisms of MMCs through molecular dynamics simulations. Firstly, the potential functions and establishment methods of composite models are introduced. Subsequently, commonly used simulation software and post-processing methods are discussed. Various mechanical predictions are summarized to evaluate the effect of microstructure on the mechanical properties, and the physical processes and functionalized composites formed through self-assembly and encapsulation are introduced. Additionally, dislocation evolution and crack propagation are analyzed to investigate the strengthening mechanisms of MMCs. The reviews also covers multi-scale simulations that elucidate structure-property relationship, and proposes research direction for atomic-scale simulation.