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Amorphicity and structural changes in binary clusters

Author

Listed:
  • José Manuel Cabrera-Trujillo

    (Facultad de Ciencias, Universidad Autónoma de San Luis Potosí)

  • Juan Martín Montejano-Carrizales

    (Instituto de Física, Universidad Autónoma de San Luis Potosí)

  • César G. Galván

    (Facultad de Ciencias, Universidad Autónoma de San Luis Potosí)

Abstract

Based on the structural and energetic properties of an atomistic cluster a method to measure the degree of amorphousness of the cluster is proposed. The proposed method is applied to gold-copper nanoalloys with sizes of 38, 55, 365, 933 atoms, and with structural and energetic properties obtained through molecular dynamics simulation and the Gupta potential model. Results show that structures with a low degree of amorphousness have perfect or distorted geometries which are fully identified as Mackay icosahedron, truncated octahedron, pancake, or fcc, while those with a high degree of amorphousness are also fully identified as amorphous, in agreement with results reported in the literature. The proposed method should be a promising tool to easily identify how ordered or disordered an atomistic cluster is, as well as for the easily identification of the local environment of the core or surface atoms of the cluster, among others. Graphical abstract

Suggested Citation

  • José Manuel Cabrera-Trujillo & Juan Martín Montejano-Carrizales & César G. Galván, 2019. "Amorphicity and structural changes in binary clusters," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 92(10), pages 1-8, October.
    • Handle: RePEc:spr:eurphb:v:92:y:2019:i:10:d:10.1140_epjb_e2019-100312-4
    DOI: 10.1140/epjb/e2019-100312-4
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    Keywords

    Mesoscopic and Nanoscale Systems;

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