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

作者：Wentao Zhou, Jia Song, Lve Lin, Huilong Yang, Shaoqiang Guo, Guang Ran, Yafei Wang · 发表于：npj Computational Materials · 年份：2025 · DOI：10.1038/s41524-025-01561-1 · 被引用次数：22 · 研究领域：High Entropy Alloys Studies、High-Temperature Coating Behaviors、Advanced Materials Characterization Techniques

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.