Quantitative analysis of the microstructure evolution of Al-Fe binary amorphous alloys caused by cooling rates based on atomic bond proportion

W Zhao and XP Shan and W Lv and XR Kong and JT Luo and G Li, JOURNAL OF MATERIALS SCIENCE, 60, 14160-14170 (2025).

DOI: 10.1007/s10853-025-11236-3

This study employed molecular dynamics simulation to systematically investigate the effects of different cooling rates on the atomic microstructural evolution of Al-Fe binary amorphous alloy models. Results demonstrated that the cooling rate significantly influences the Voronoi volume, coordination number, atomic bond proportions, and atomic arrangement of Al-Fe binary amorphous alloys. Atomic bond proportion analysis indicates that despite the relatively weak thermodynamic driving force for bond formation between dissimilar atoms under low mixing enthalpy (- 11 kJ/mol), the cooling rate significantly affects the distribution of Al-Fe, Al-Al, and Fe-Fe bonds. Under low cooling rates, the atoms have ample opportunities for rearrangement and diffusion, resulting in a reduction in Voronoi volume and an increase in the number of icosahedral clusters. At the same time, the proportion of Al-Fe bonds significantly increases, and those of Al-Al and Fe-Fe bonds decrease, thereby promoting the formation of a dense and ordered structure in the system. This microstructural evolution is directly reflected in the increased Young's modulus of the model at low cooling rates.

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