Scholarlink

Abstract <p>The isothermal molecular dynamics method and the LAMMPS software package have been employed to perform a comparative study of the stability of Pd<sub>5000</sub>Ni<sub>5000</sub>@Pt<sub>5000</sub>, Pt<sub>5000</sub>Ni<sub>5000</sub>@Pd<sub>5000,</sub> and Pt<sub>5000</sub>Pd<sub>5000</sub>@Ni<sub>5000</sub> core-shell nanostructures during gradual heating from 300 to 2200 K. It has been revealed that all three homotopes retain their core–shell morphology up to the onset of melting. However, the ternary Pt<sub>5000</sub>Ni<sub>5000</sub>@Pd<sub>5000</sub> nanoparticles have been found to be most stable: their melting begins at a higher temperature, and they partly inherit the core–shell morphology even after the completion of melting. A conclusion has been inferred about the relation between the higher stability of PtNi@Pd nanostructures and the effect of Pd surface segregation in ternary Pt–Pd–Ni nanoparticles. In turn, the pronounced surface segregation of Pd is explained by the fact that it is this component that has the lowest specific surface energy.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

On the Relation between Spontaneous Segregation of Components in Ternary Pt–Pd–Ni Nanoparticles and Stability of Core–Shell Nanostructures: Molecular Dynamics Study

  • 期刊论文

  • 发表日期：

    2025年7月10日

查看全文
  • V. M. Samsonov,
  • I. V. Talyzin,
  • A. A. Romanov,
  • V. V. Puytov,
  • D. V. Zhigunov,
  • A. V. Lutsai,
  • S. A. Vasiliev,
  • N. I. Nepsha,
  • N. Yu. Sdobnyakov

摘要

Abstract

The isothermal molecular dynamics method and the LAMMPS software package have been employed to perform a comparative study of the stability of Pd5000Ni5000@Pt5000, Pt5000Ni5000@Pd5000, and Pt5000Pd5000@Ni5000 core-shell nanostructures during gradual heating from 300 to 2200 K. It has been revealed that all three homotopes retain their core–shell morphology up to the onset of melting. However, the ternary Pt5000Ni5000@Pd5000 nanoparticles have been found to be most stable: their melting begins at a higher temperature, and they partly inherit the core–shell morphology even after the completion of melting. A conclusion has been inferred about the relation between the higher stability of PtNi@Pd nanostructures and the effect of Pd surface segregation in ternary Pt–Pd–Ni nanoparticles. In turn, the pronounced surface segregation of Pd is explained by the fact that it is this component that has the lowest specific surface energy.