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<p>Atomistic simulations were employed in the present study to model primary radiation damage of the high-entropy alloys (HEAs) with crystalline–amorphous interface comprising Fe, Ni, Cr, Co, and Cu as principal elements. HEAs are promising radiation tolerance candidates in nuclear industries with superior mechanical strength and resistance to harsh environments. The displacement cascade within the HEA nanolaminate (NL) specimen was initiated at varying PKA energies, E<sub>PKA</sub> = 10&#xa0;keV, 20&#xa0;keV, and 40&#xa0;keV, respectively. To investigate the role of the crystalline–amorphous (SC/MG) HEA interface in the absorption or annihilation, of the radiation-induced vacancies and interstitials, we situated four different primary-knock on atom (PKAs) bombarded from varying distances from the interface, respectively. The evolution of the Frenkel pair population, point defect clusters, complex dislocation network formation, and Voronoi clusters are comprehensively reported. Our results indicate that the HEA-NL specimen irradiated from a position closer to the crystalline–amorphous interface with 10&#xa0;keV recoil energy magnitudes survived with the lowest number of defects at the end of the cascade simulation. Based on the underlying defect recovery mechanisms by the crystalline–amorphous interface, a HEA-NL specimen laminated with amorphous film can serve as a promising structural nuclear component in fission or fusion reactors.</p>

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Molecular Dynamics Simulation Study of Irradiated High-Entropy Alloy with Crystalline–Amorphous Nanolaminate

  • 期刊论文

  • 发表日期：

    2025年3月1日

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  • Mouparna Manna,
  • Shailesh Kumar Singh,
  • Snehanshu Pal

摘要

Atomistic simulations were employed in the present study to model primary radiation damage of the high-entropy alloys (HEAs) with crystalline–amorphous interface comprising Fe, Ni, Cr, Co, and Cu as principal elements. HEAs are promising radiation tolerance candidates in nuclear industries with superior mechanical strength and resistance to harsh environments. The displacement cascade within the HEA nanolaminate (NL) specimen was initiated at varying PKA energies, EPKA = 10 keV, 20 keV, and 40 keV, respectively. To investigate the role of the crystalline–amorphous (SC/MG) HEA interface in the absorption or annihilation, of the radiation-induced vacancies and interstitials, we situated four different primary-knock on atom (PKAs) bombarded from varying distances from the interface, respectively. The evolution of the Frenkel pair population, point defect clusters, complex dislocation network formation, and Voronoi clusters are comprehensively reported. Our results indicate that the HEA-NL specimen irradiated from a position closer to the crystalline–amorphous interface with 10 keV recoil energy magnitudes survived with the lowest number of defects at the end of the cascade simulation. Based on the underlying defect recovery mechanisms by the crystalline–amorphous interface, a HEA-NL specimen laminated with amorphous film can serve as a promising structural nuclear component in fission or fusion reactors.