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<p>The atomistic-scale mechanisms by which ruthenium (Ru) enhances the mechanical properties of WC-Co cermets have remained unclear, hindering rational material design. This study employs molecular dynamics simulations to decipher the strengthening effects of Ru, explicitly quantifying the contributions of solid-solution versus interfacial segregation. We reveal that grain boundary (GB) segregation is the dominant mechanism, yielding a remarkable 59.35% increase in yield strength at <i>c</i> = 0.03, far outperforming the minor solid solution strengthening from Ru in the Co binder (5.44% at <i>c</i> = 0.04). The interaction between these mechanisms is quantified using a novel degree-of-excess (DOE) parameterization strategy, with optimized strength (29.8 GPa) achieved at <i>c</i> = 0.03 and DOEsolu-seg = 0.25. This signifies a microstructure dominated by potent GB segregation with a secondary solid-solution contribution. Our work provides fundamental mechanistic insights into, and a practical strategy for developing, ultra-strong nanocrystalline cermets through targeted solute distribution control, establishing GB engineering as the key principle for maximizing performance.</p>

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Designing High-Strength Cermets with Ru Addition: A Molecular Dynamics Strategy Guided by Interfacial Segregation and Solid-Solution Effects

  • 期刊论文

  • 发表日期：

    2026年1月20日

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  • Lei Luo,
  • Ying Wang,
  • Jingmao Li,
  • Yuting Fang,
  • Cheng Yin,
  • Naitao Geng,
  • Youping Zheng,
  • Haixu Qin

摘要

The atomistic-scale mechanisms by which ruthenium (Ru) enhances the mechanical properties of WC-Co cermets have remained unclear, hindering rational material design. This study employs molecular dynamics simulations to decipher the strengthening effects of Ru, explicitly quantifying the contributions of solid-solution versus interfacial segregation. We reveal that grain boundary (GB) segregation is the dominant mechanism, yielding a remarkable 59.35% increase in yield strength at c = 0.03, far outperforming the minor solid solution strengthening from Ru in the Co binder (5.44% at c = 0.04). The interaction between these mechanisms is quantified using a novel degree-of-excess (DOE) parameterization strategy, with optimized strength (29.8 GPa) achieved at c = 0.03 and DOEsolu-seg = 0.25. This signifies a microstructure dominated by potent GB segregation with a secondary solid-solution contribution. Our work provides fundamental mechanistic insights into, and a practical strategy for developing, ultra-strong nanocrystalline cermets through targeted solute distribution control, establishing GB engineering as the key principle for maximizing performance.