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<p>Deep potential molecular dynamics was used to investigate the rapid solidification of the equiatomic CrCoFeNiMn Cantor alloy from 3000 to 300&#xa0;K at a cooling rate of 12.5&#xa0;K/ps. The simulations reveal a liquid-to-glass transition at approximately 1100&#xa0;K. During this process, the alloy develops pronounced local structural ordering, characterized by the splitting of the second peak in the radial distribution function and the substantial growth of icosahedral-like clusters that dominate the glassy state. Simultaneously, chemical short-range order becomes increasingly evident, particularly through preferred Cr-Ni, Cr-Fe, and Fe–Mn associations. These structural changes are accompanied by a strong slowdown in atomic transport, as reflected by the sharp decrease in diffusivity and the Vogel-Fulcher-Tammann behavior of viscosity. The results show that glass formation in the Cantor alloy is controlled by the coupled evolution of topological ordering and transport dynamics during rapid cooling.</p> Graphical Abstract <p>Deep potential molecular dynamics shows that rapid cooling drives the coupled evolution of local structure and dynamic behavior in the CrCoFeNiMn Cantor alloy. </p>

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Structural evolution and transport dynamics of rapidly cooled CrCoFeNiMn alloy using deep potential molecular dynamics

  • 期刊论文

  • 发表日期：

    2026年6月15日

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  • Luyu Wang,
  • Xinxin Liu,
  • Zhibin Gao

摘要

Deep potential molecular dynamics was used to investigate the rapid solidification of the equiatomic CrCoFeNiMn Cantor alloy from 3000 to 300 K at a cooling rate of 12.5 K/ps. The simulations reveal a liquid-to-glass transition at approximately 1100 K. During this process, the alloy develops pronounced local structural ordering, characterized by the splitting of the second peak in the radial distribution function and the substantial growth of icosahedral-like clusters that dominate the glassy state. Simultaneously, chemical short-range order becomes increasingly evident, particularly through preferred Cr-Ni, Cr-Fe, and Fe–Mn associations. These structural changes are accompanied by a strong slowdown in atomic transport, as reflected by the sharp decrease in diffusivity and the Vogel-Fulcher-Tammann behavior of viscosity. The results show that glass formation in the Cantor alloy is controlled by the coupled evolution of topological ordering and transport dynamics during rapid cooling.

Graphical Abstract

Deep potential molecular dynamics shows that rapid cooling drives the coupled evolution of local structure and dynamic behavior in the CrCoFeNiMn Cantor alloy.