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<p>This research utilizes molecular dynamics simulations to uncover the synergistic effects of Co and Ni segregation on the deformation mechanisms of nanocrystalline aluminum under extreme loading conditions. The findings reveal a fundamental transition in the dominant deformation mechanism: while Co-rich interfaces enhance the strain-rate-dependent strengthening effect, Ni-rich systems promote superior thermal stability by facilitating homogeneous solute distribution. Remarkably, the AlCoNi ternary configuration achieves an optimal balance, sustaining simultaneous high-strength and deformation compatibility across multi-scale conditions. Microstructural analysis further demonstrates that solute segregation topology dictates the competition between grain boundary (GB) sliding and migration. Co clusters induce localized lattice distortion and <i>hcp</i> transformation, whereas Ni promotes amorphous interface structures that suppress phase transformations. These insights establish a novel design principle for nanocrystalline alloys: controlling interfacial chemical topology enables predictive regulation of thermomechanical stability under dynamic loading.</p>

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Synergistic Effects of Co and Ni Segregation on the Shear Deformation and Stability of Nanocrystalline Aluminum: A Molecular Dynamics Study

  • 期刊论文

  • 发表日期：

    2026年8月3日

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  • Xiaoli Xu,
  • Junchang Zuo,
  • Dengshan Zhou,
  • Gaowu Qin,
  • Xueyong Pang

摘要

This research utilizes molecular dynamics simulations to uncover the synergistic effects of Co and Ni segregation on the deformation mechanisms of nanocrystalline aluminum under extreme loading conditions. The findings reveal a fundamental transition in the dominant deformation mechanism: while Co-rich interfaces enhance the strain-rate-dependent strengthening effect, Ni-rich systems promote superior thermal stability by facilitating homogeneous solute distribution. Remarkably, the AlCoNi ternary configuration achieves an optimal balance, sustaining simultaneous high-strength and deformation compatibility across multi-scale conditions. Microstructural analysis further demonstrates that solute segregation topology dictates the competition between grain boundary (GB) sliding and migration. Co clusters induce localized lattice distortion and hcp transformation, whereas Ni promotes amorphous interface structures that suppress phase transformations. These insights establish a novel design principle for nanocrystalline alloys: controlling interfacial chemical topology enables predictive regulation of thermomechanical stability under dynamic loading.