Interaction Between Migrating Curved Gran Boundary and Void Via Molecular Dynamics Simulations

doi:10.3901/JME.260110

Abstract

Abstract: Recent studies have shown that voids can be dissolved by grain boundaries(GBs), thereby enabling self-healing of materials. However, they are largely limited to straight GBs, and the interaction between curved GBs and voids has not yet been reported. The interaction between voids and Σ5 36.87° <100> high-angle tilt curved GBs in an Au crystal during the GB migration is investigated by molecular dynamics simulations. It is found that in the initial stage of GB-void contact, the Gibbs-Thomson(GT) effect prompts the rapid compression of void by GB. In the later stage, the dragging effect of void on GB helps extend the diffusion time, thereby facilitating the void healing. When a void is sufficiently small or the temperature is sufficiently high, the GT effect enables the curved GB to directly heal the void. The smaller the curvature of the GB, the slower its migration, resulting in a longer interaction time with a void, which in turn favors void healing. Compared with a migrating curved GB driven by the curvature, a migrating straight GB driven by shear stress exhibits enhanced ability to heal voids with the same temperature and migration velocity.

Key words: curved grain boundary, interface, void healing, diffusion, molecular dynamics simulations

CLC Number:

TG111

LIU Xiaohui, LIU Qingdong. Interaction Between Migrating Curved Gran Boundary and Void Via Molecular Dynamics Simulations[J]. Journal of Mechanical Engineering, 2026, 62(4): 118-125.

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