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Atomistic simulations of interfacial deformation and bonding mechanism of Pd-Cu composite metal membrane using cold gas dynamic spray process
Vacuum ( IF 4 ) Pub Date : 2020-12-01 , DOI: 10.1016/j.vacuum.2020.109779
Sunday Temitope Oyinbo , Tien-Chien Jen , Yudan Zhu , Joseph Sehinde Ajiboye , Sikiru Oluwarotimi Ismail

Abstract The creation of atomic structures and the study of the deformation processes through molecular dynamics simulations have shown many advantages. However, gaps associated with the development and evolution of microstructure in the coating zone and dynamic processes that take place during cold gas dynamic sprayed materials still exist. The focus of this study was to investigate the interfacial deformation behaviours and the mechanism of bonding between atoms of palladium (Pd) and copper (Cu) composite metal membrane (CMM) using molecular dynamic simulations. The results confirmed that asymmetric deformation occurred during cold gas dynamic spray at the Pd-Cu interfacial region. As the impact time increases, the layer thickness at the interface also increases. The concentrations of Pd-Cu CMM at the interfacial zone showed the presence of phase transitions at relatively long impact time. Furthermore, CGDS deformation was found to be an unsteady and dynamic process. Explicit bond analysis in this study also has shown that breaking of atomic bonds is not the key mechanism for the initial Pd-Cu plastic deformation occurrence. The higher interfacial bonding energy and interfacial shearing strength at the Pd-Cu CMM interface expressed the bonding strength and compatibility of Pd and Cu.

中文翻译:

Pd-Cu复合金属膜界面变形及结合机理的冷气动态喷涂原子模拟

摘要 通过分子动力学模拟建立原子结构和研究变形过程显示出许多优势。然而,与涂层区微观结构的发展和演变以及冷气动态喷涂材料期间发生的动态过程相关的差距仍然存在。本研究的重点是使用分子动力学模拟研究钯 (Pd) 和铜 (Cu) 复合金属膜 (CMM) 原子之间的界面变形行为和键合机制。结果证实,在 Pd-Cu 界面区域的冷气动态喷涂过程中发生了不对称变形。随着冲击时间的增加,界面处的层厚度也增加。界面区 Pd-Cu CMM 的浓度表明在相对较长的冲击时间内存在相变。此外,发现 CGDS 变形是一个不稳定的动态过程。本研究中的显式键分析还表明,原子键的断裂不是初始 Pd-Cu 塑性变形发生的关键机制。Pd-Cu CMM 界面处较高的界面结合能和界面剪切强度表达了 Pd 和 Cu 的结合强度和相容性。
更新日期:2020-12-01
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