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

Abstract

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.