Void nucleation at tilt grain boundaries: Atomic-scale insights

A Shashaani and P Sepehrband, COMPUTATIONAL MATERIALS SCIENCE, 244, 113244 (2024).

DOI: 10.1016/j.commatsci.2024.113244

Void nucleation plays a critical role in various failure mechanisms. Grain boundaries, characterized by elevated energy and serving as areas for stress concentration, are commonly act as favored sites for void nucleation. While the role of grain boundaries in void nucleation is acknowledged, understanding the mechanisms through which they influence this phenomenon is crucial for effective control of the process, particularly in applications that a precise manipulation of the phenomenon is required, such as Through Silicon Via (TSV) in 3D IC Packaging. Conducting Molecular Dynamics simulations, a thorough analysis on the impact of tilt grain boundary characteristics on void nucleation under tensile loading in copper is performed. Grain boundaries with misorientation axes (100 ), (110 ), and (111 ), and tilt angles from 0 to 180 degrees are examined. Results reveal that void nucleation is controlled by the initiation of localized plastic deformation, dislocation network at the grain boundary, and the specific type of grain boundary dislocation. Additionally, the study confirms that dislocation and stacking faults junctions enhance void nucleation by providing easy diffusion paths.

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