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<p>High- and medium-entropy alloys (HEAs/MEAs) are promising reinforcement phases for lightweight composites due to their exceptional strength and thermal stability. Using molecular dynamics simulations with a machine learning interatomic potential, we screened 42 equiatomic Al–Cr–Fe–Co–Ni–Cu alloys, identifying CrFeCoNiCu as a top candidate for aluminum matrix composites. Surface energy calculations and Wulff construction predicted a rhombicuboctahedron inclusion morphology dominated by (111) and (110) facets. Atomistic compression testing revealed that the Al-10wt%CrFeCoNiCu composite achieves an ultimate compressive strength of 6.14&#xa0;GPa at 300&#xa0;K, representing an ~ 70% improvement over pure aluminum, with significant strength retention at 500&#xa0;K. Diffusion coefficients and Nudged Elastic Band simulations quantified the interfacial stability, revealing a hierarchy of elemental migration where Cu and Ni diffuse rapidly while Cr and Co remain kinetically trapped. Experimentally, composites fabricated at 473&#xa0;K confirmed a sharp, stable interface, whereas sintering at 903&#xa0;K validated the predicted diffusion-driven formation of a wide transition zone. This work establishes a robust computational–experimental framework for designing HEA-reinforced composites with tailored microstructures and enhanced mechanical properties.</p>

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Predicting interfacial morphology and strengthening mechanisms in HEA–Al composites

  • 期刊论文

  • 发表日期：

    2026年2月1日

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  • Jose J. Pais Pereda,
  • Umedjon U. Narzulloev,
  • Ludmila Yu. Kaplanskaya,
  • Andrei T. Matveev,
  • Dmitry V. Shtansky,
  • Pavel B. Sorokin

摘要

High- and medium-entropy alloys (HEAs/MEAs) are promising reinforcement phases for lightweight composites due to their exceptional strength and thermal stability. Using molecular dynamics simulations with a machine learning interatomic potential, we screened 42 equiatomic Al–Cr–Fe–Co–Ni–Cu alloys, identifying CrFeCoNiCu as a top candidate for aluminum matrix composites. Surface energy calculations and Wulff construction predicted a rhombicuboctahedron inclusion morphology dominated by (111) and (110) facets. Atomistic compression testing revealed that the Al-10wt%CrFeCoNiCu composite achieves an ultimate compressive strength of 6.14 GPa at 300 K, representing an ~ 70% improvement over pure aluminum, with significant strength retention at 500 K. Diffusion coefficients and Nudged Elastic Band simulations quantified the interfacial stability, revealing a hierarchy of elemental migration where Cu and Ni diffuse rapidly while Cr and Co remain kinetically trapped. Experimentally, composites fabricated at 473 K confirmed a sharp, stable interface, whereas sintering at 903 K validated the predicted diffusion-driven formation of a wide transition zone. This work establishes a robust computational–experimental framework for designing HEA-reinforced composites with tailored microstructures and enhanced mechanical properties.