Molecular dynamics simulation of rapid solidification behaviors in Ti- Zr-Nb-Ta-Hf refractory high entropy alloy

TF Cheng and J Huang and WG Fang and DF Nie and SL Xiang and JD Li and LQ He, MATERIALS LETTERS, 399, 139053 (2025).

DOI: 10.1016/j.matlet.2025.139053

The rapid solidification of Ti-Zr-Nb-Ta-Hf refractory high entropy alloy (HEA) was simulated at the atomic scale using molecular dynamics. The study systematically investigated element distribution, temperature field changes, atomic diffusion, displacement trajectories, and structural evolution during solidification. Results show that during melting, temperature conduction varies among different atoms, leading to diverse temperature distributions. As the cooling rate decreases during solidification, atoms have more time and energy to transfer, causing a sharp increase in total atomic displacement and more uniform temperature distribution. During rapid solidification, the alloy remains disordered without forming crystal structures. When the cooling rate decreases from 1013 K/s to 1011 K/s, the quasicrystal content gradually increases, resulting in a large amount of amorphous structure (ca. 88.6 %) and a small amount of quasicrystal structure (ca. 11.4 %).

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