• Surface segregation of the metal impurity to the (100) surface of fcc metals

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      https://www.ias.ac.in/article/fulltext/pram/069/04/0603-0616

    • Keywords

       

      Fcc metals; surface segregation; modified analytic embedded-atom method and surface energy.

    • Abstract

       

      The surface segregation energies for a single metal impurity to the (100) surface of nine fcc metals (Cu, Ag, Au, Ni, Pd, Pt, Rh, Al and Ir) have been calculated using the MAEAM and molecular dynamics (MD) simulation. The results show that the effect of the surface is down to the fourth-layer and an oscillatory or monotonic damping $(|E_{1}| > |E_{2}| > |E_{3}| > |E_{4}|)$ phenomenon in segregation energy has been obtained. The absolute value of the segregation energy $E_{1}$ for a single impurity in the first atomic layer is much higher than that in the nether layers. Thus, whether the surface segregation will work or not is mainly determined by $E_{1}$ which is in good relation to the differences in surface energy between the impurity and host crystals $\Delta Q = Q_{\text{imp}} - Q_{\text{hos}}$. So we conclude that an impurity with lower surface energy will segregate to the surface of the host with higher surface energy.

    • Author Affiliations

       

      Jian-Min Zhang1 Bo Wang1 Ke-Wei Xu2

      1. College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, People’s Republic of China
      2. State-Key Laboratory for Mechanical Behavior of Materials, Xian Jiaotong University, Xian 710049, Shaanxi, People’s Republic China
    • Dates

       
  • Pramana – Journal of Physics | News

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