Li Shuang, Cui Yunfeng, Wang Wenyan, Xie Jingpei, Wang Aiqin, Zhang Feiyang, Mao Zhiping
School of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471023, China.
Digital Molding Engineering Research Center of Tungsten and Molybdenum Materials in Henan Province, Luoyang 471822, China.
Nanomaterials (Basel). 2025 Mar 13;15(6):437. doi: 10.3390/nano15060437.
This study investigates the cooling process of the Cu/AlCu/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/AlCu/Al system during cooling. The findings reveal that only a small number of Cu atoms diffused along the Z-axis near the Cu/AlCu interface, while significant diffusion of Al atoms occurs in all directions at the Al/AlCu interface. Moreover, 673 K is identified as a crucial temperature for the crystal transformation of the Cu/AlCu/Al system during cooling. The Cu/AlCu interface exhibited migration behavior along the positive Z-axis. Additionally, the growth of AlCu towards the Al side resulted in a symmetrical lattice distribution along the Al/AlCu 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.
本研究利用基于嵌入原子法势的分子动力学（MD）模拟，研究了Cu/AlCu/Al体系在高温扩散后的冷却过程。分析聚焦于各种特性，以确定Cu/AlCu/Al体系在冷却过程中的结构和性能变化。研究结果表明，只有少数Cu原子在Cu/AlCu界面附近沿Z轴扩散，而Al原子在Al/AlCu界面沿所有方向都发生了显著扩散。此外，673 K被确定为Cu/AlCu/Al体系在冷却过程中晶体转变的关键温度。Cu/AlCu界面沿正Z轴表现出迁移行为。此外，AlCu向Al侧的生长导致沿Al/AlCu界面形成对称的晶格分布，从而形成孪晶。在Al层中，局部无序的原子在应力作用下转变为空位，随着温度降低而积累，从而为位错萌生提供了有利条件。值得注意的是，Al层冷却至650 K导致最初产生1/6<112>肖克莱不全位错。
