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Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles

机译：Fe-Ni-Cr三元纳米粒子熔融和表面偏析的原子模拟

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摘要

Knowledge of thermodynamics of multimetallic nanoparticles is of great importance in prediction and advancing the understanding of synthesis, characterization, and applications of metal nanoparticles. In this work, molecular dynamics simulations were performed to investigate the melting characteristics and behaviors of a ternary Fe-Ni-Cr nanoparticle (19.17 wt.% Cr, 11.72 wt.% Ni, and the rest Fe). It was found that the melting of the nanoparticles starts from the surface and proceeds gradually inwards to the core, indicating a liquid nucleation and growth melting mode. During heating, severe Cr segregation with increasing temperature were observed, and the nano Cr clusters prefer to aggregate mostly at the surface due to lower surface energy and stronger cohesive interactions of Cr atoms than Fe and Ni. Moreover, the melting temperature of the nanoparticles decreases as the particle radius decreases, and there exists a linear relationship between the melting point and the inverse of the radius. This signifies the feasibility of the linear depression effect for the size-dependent melting of Fe-Ni-Cr nanoparticles accompanying surface segregation and aggregation. The findings in this work are believed to provide the atomic scale understanding of mechanisms of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles.
机译：多金属纳米粒子的热力学知识在预测和增进对金属纳米粒子的合成，表征和应用的理解方面具有重要意义。在这项工作中，进行了分子动力学模拟以研究三元Fe-Ni-Cr纳米粒子（19.17 wt。％Cr，11.72 wt。％Ni和其余的Fe）的熔融特性和行为。已经发现，纳米颗粒的熔融从表面开始并且逐渐向内进行到核，表明液体成核和生长熔融模式。在加热过程中，观察到随着温度的升高，严重的Cr偏析，并且纳米Cr团簇更倾向于在表面聚集，这是由于与Fe和Ni相比，较低的表面能和Cr原子更强的凝聚作用。此外，纳米粒子的熔化温度随着粒子半径的减小而降低，并且在熔点与半径的倒数之间存在线性关系。这表明线性凹陷效应对于伴随表面离析和聚集的尺寸依赖性的Fe-Ni-Cr纳米粒子熔化的可行性。相信这项工作中的发现为原子级理解三元Fe-Ni-Cr纳米粒子的熔化和表面偏析提供了机理。

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  • 来源
    《Applied Surface Science》 |2019年第28期|871-879|共9页
  • 作者

    Zhang X.; Li B.; Liu H. X.; Zhao G. H.; Yang Q. L.; Cheng X. M.; Wong C. H.; Zhang Y. M.; Lim C. W. J.;

  • 作者单位

    Wuhan Univ Technol, Sch Mat Sci & Engn, Wuhan 430070, Hubei, Peoples R China;

    Wuhan Univ Technol, Sch Mat Sci & Engn, Wuhan 430070, Hubei, Peoples R China;

    Wuhan Univ Technol, Res Ctr Mat Genome Engn, Wuhan 430070, Hubei, Peoples R China;

    Wuhan Univ Technol, Res Ctr Mat Genome Engn, Wuhan 430070, Hubei, Peoples R China;

    Wuhan Univ Technol, Sch Mat Sci & Engn, Wuhan 430070, Hubei, Peoples R China;

    Wuhan Univ Technol, Sch Mat Sci & Engn, Wuhan 430070, Hubei, Peoples R China;

    Nanyang Technol Univ, Singapore Ctr Printing 3D, Sch Mech & Aerosp Engn, 50 Nanyang Ave, Singapore 639798, Singapore;

    Nanyang Technol Univ, Singapore Ctr Printing 3D, Sch Mech & Aerosp Engn, 50 Nanyang Ave, Singapore 639798, Singapore;

    Nanyang Technol Univ, Singapore Ctr Printing 3D, Sch Mech & Aerosp Engn, 50 Nanyang Ave, Singapore 639798, Singapore;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Molecular dynamics; Alloy nanoparticle; Melting behavior; Segregation and aggregation;

    机译：分子动力学;合金纳米粒子;熔融行为;偏析和聚集;

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