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.

中文翻译：

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通过分子动力学模拟增强对金属基复合材料的理解：全面回顾

金属基复合材料（MMC）近年来因其优异的性能而受到广泛关注，并在航空航天领域得到广泛应用。分子动力学模拟适用于描述界面行为和预测MMC 的机械性能。本文通过分子动力学模拟对MMC的机械性能预测、物理过程和强化机制进行了综述。首先介绍了复合模型的势函数和建立方法。随后讨论了常用的仿真软件和后处理方法。总结了各种力学预测，以评估微观结构对力学性能的影响，并介绍了通过自组装和封装形成的物理过程和功能化复合材料。此外，还分析了位错演化和裂纹扩展，以研究 MMC 的强化机制。评论还涵盖了阐明结构-性能关系的多尺度模拟，并提出了原子尺度模拟的研究方向。