ReaxFF parameter optimization and reactive molecular dynamics simulation of cadmium metal

Y Zhang and LC Zhou and FC Hou and HL Su and J Ye and BC Chen and J Sun and L Song, CHEMICAL PHYSICS LETTERS, 862, 141864 (2025).

DOI: 10.1016/j.cplett.2025.141864

The ReaxFF parameter of cadmium was trained and verified using different crystals and clusters as training sets. By performing ReaxFF molecular dynamics, the average density of Cd was 8.03 g/cm3, and the predicted melting point is 400 K. In the presence of lattice defects, Cd metal undergoes noticeable melting at temperatures higher than the predicted melting point. In addition, the sintering of two Cd nanoparticles, L-shaped, and T-shaped aggregates was explored. The nanoparticles mainly aggregated by surface diffusion and volume diffusion, formed sintering necks and finally sintered into a spherical shape.

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