Atomic-Scale Interfacial Dynamics and Twin Formation in Cu/Al2Cu/Al Layered Composites During Cooling: Insights from Molecular Dynamics Simulations

S Li and YF Cui and WY Wang and JP Xie and AQ Wang and FY Zhang and ZP Mao, NANOMATERIALS, 15, 437 (2025).

DOI: 10.3390/nano15060437

This study investigates the cooling process of the Cu/Al2Cu/Al system following high-temperature diffusion using molecular dynamics (MD) simulations based on an embedded atom method potential. The analysis focused on various characteristics to determine the structural and property changes within the Cu/Al2Cu/Al system during cooling. The findings reveal that only a small number of Cu atoms diffused along the Z-axis near the Cu/Al2Cu interface, while significant diffusion of Al atoms occurs in all directions at the Al/Al2Cu interface. Moreover, 673 K is identified as a crucial temperature for the crystal transformation of the Cu/Al2Cu/Al system during cooling. The Cu/Al2Cu interface exhibited migration behavior along the positive Z-axis. Additionally, the growth of Al2Cu towards the Al side resulted in a symmetrical lattice distribution along the Al/Al2Cu interface, leading to the formation of a twin crystal. In the AI layer, locally disordered atoms transform into vacancies under stress, accumulating as the temperature drops, thereby providing favorable conditions for dislocation initiation. Notably, cooling of the Al layer to 650 K led to the initial generation of 1/6<112> Shockley incomplete dislocations.

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