Amorphization evolution study of CrCoFeNiMn high entropy alloy for mechanical performance optimization by deep potential molecular dynamics

WT Zhou and J Song and L Lin and HL Yang and SQ Guo and G Ran and YF Wang, NPJ COMPUTATIONAL MATERIALS, 11, 69 (2025).

DOI: 10.1038/s41524-025-01561-1

In the study, we explore the structural evolution of Cantor high-entropy alloy (HEA) under different super-cooling rates and its correlation with mechanical property variations by the developed machine learning-driven deep potential molecular dynamics (DPMD) simulation. Our results reveal the critical super-cooling rate of amorphization-crystallization transition of Cantor alloy and the local structure constitutions at different temperatures during the super-cooling process. The associated mechanical property studies demonstrate the glassy Cantor alloy amorphized at high super-cooling rate exhibits a superior capability of ductility but this capability is unrelated to the amorphization cooling rates. While the high strength of Cantor alloy requires a lower super- cooling rate which might result in the crystallization, amorphizing the Cantor alloy at the critical super-cooling rate of amorphization- crystallization transition could compatibilize both ductility and strength capabilities. Such a discovery sheds new lights on the material development and its mechanical performance optimization for industrial applications.

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