Frank-Kasper Z16 local structures in Cu-Zr metallic glasses

Anh Khoa Augustin Lu, Kengo Nishio, Tetsuya Morishita, Koji Ohara, Zhen Lu, Akihiko Hirata

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Although previous molecular dynamics studies proposed the existence of Zr-centered Frank-Kasper Z16 structures in Cu-Zr metallic glasses, it cannot be concluded yet, owing to the degeneracy problem of the Voronoi index and the artifact in sets of potentials for Cu-Zr systems. We solve both problems by combining a recently developed Finnis-Sinclair potentials to generate realistic atomic structures and the p3 code to properly differentiate local structures. In previous studies, the Voronoi index 0,0,12,4 was typically associated with Frank-Kasper Z16 local structures. However, we demonstrate that this index includes two types of polyhedra, only one of which is associated with the Frank-Kasper Z16 structures. We reveal that the Z16 structures are more frequent than the other structures and that the two have different behaviors. The tendency of Zr-centered Z16 local structures to be neighbors of Cu-centered icosahedral local structures is also confirmed. Our findings illustrate the importance of properly differentiating local structures in order to elucidate the behavior of metallic glasses at the atomic scale.

Original languageEnglish
Article number184201
JournalPhysical Review B
Issue number18
Publication statusPublished - 2020 Nov 30

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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