Accuracy of Cluster Model Calculations for Quasicrystal Surface

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  • Sato Masanori
    Department of Physics and Astronomy, Kagoshima University
  • Hiroto Takanobu
    Research Network and Facility Services Division, National Institute for Materials Science
  • Matsushita Yoshitaka
    Research Network and Facility Services Division, National Institute for Materials Science
  • Nozawa Kazuki
    Department of Physics and Astronomy, Kagoshima University

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Description

<p>Accuracy of the adsorption energy on a quasicrystal surface calculated with the density functional theory and cluster models were discussed. Two types of cluster models of various sizes were tested to represent a fivefold surface of the Ag–In–Yb quasicrystal. Some cylindrical clusters caused unnaturally rippled potential energy surfaces regardless of the cluster thickness. However, it was confirmed that the ripples are disappeared with a cluster radius of 1.4 nm or larger. A similar trend was observed even in the hemispherical clusters, and also confirmed in their root mean square errors. It was concluded that both cluster models with a certain size are expected to give relative adsorption energy within an error of 0.15 eV.</p>

Journal

  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 62 (3), 350-355, 2021-03-01

    The Japan Institute of Metals and Materials

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