Molecular dynamics simulation of diffusion mechanisms of Al-Mg interface

SM Fan and MJ Peng and YH Duan and Q Yu and XL Zhou and HY Bu and J Li and Z Yang and MN Li, PHYSICA B-CONDENSED MATTER, 715, 417620 (2025).

DOI: 10.1016/j.physb.2025.417620

In this paper, molecular dynamics simulations were employed to investigate the interfacial diffusion mechanism between Al and Mg. The linear expansion coefficient, diffusion coefficient, radial distribution function, and diffusion activation energy between Al and Mg were calculated at various temperatures. The results reveal that atomic diffusion intensifies with increasing temperature, leading to an increase in the diffusion coefficient. At 900K, the diffusion coefficient dramatically increases to 1.102 x 10-3 m2/s, accompanied by greater disorder in the interfacial region. Al atoms diffuse more readily into the Mg lattice than Mg atoms diffuse into the Al lattice. In contrast, Mg atoms show a higher diffusion tendency but encounter greater difficulty diffusing into the Al matrix. This study also identifies the optimal temperature range for Al-Mg interfacial diffusion bonding as 850K-900K, with a calculated diffusion activation energy of 0.89eV between aluminum and magnesium.

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