关键词: 混合键合, 界面力学, 多尺度仿真, 分子动力学, 有限元分析, 先进封装

Abstract: Hybrid bonding has emerged as a critical interconnect technology enabling high-density three-dimensional heterogeneous integration. The mechanical reliability of its interfaces plays a decisive role in the performance and yield of advanced packaging devices. However, challenges such as coefficient of thermal expansion (CTE) mismatch, warpage of ultra-thin wafers, and nanoscale interfacial defects often lead to severe stress concentration, interfacial delamination, and even structural failure—posing major bottlenecks to the scalable adoption of this technology. This review systematically surveys recent advances in multiscale simulation approaches for characterizing the mechanical behavior of hybrid bonding interfaces, spanning from macroscopic continuum modeling to atomic-scale simulations. We delineate the key scientific questions and methodological challenges addressed at each scale. Furthermore, we discuss emerging frontiers—including quantum–continuum coupled modeling, artificial intelligence (AI)-driven inverse process design, and digital twin-enabled closed-loop optimization. The deep integration of multiscale simulation with intelligent methodologies holds the promise of transforming hybrid bonding development from empirical trial-and-error toward a model-driven paradigm, thereby providing essential mechanical foundations for high-density integration in the post-Moore era.

Key words: hybrid bonding, interfacial mechanics, multiscale simulation, molecular dynamics, finite element analysis, advanced packaging