Partial structure investigation of the traditional bulk metallic glass Pd40Ni40 P20

Shinya Hosokawa, Jean François Bérar, Nathalie Boudet, Wolf Christian Pilgrim, László Pusztai, Satoshi Hiroi, Kenji Maruyama, Shinji Kohara, Hidemi Kato, Henry E. Fischer, Anita Zeidler

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Local structures of Pd40Ni40P20 bulk metallic glass were investigated by combining anomalous x-ray scattering close to the Pd and Ni K absorption edges, x-ray diffraction, neutron diffraction, and reverse Monte Carlo modeling, from which partial structure factors Sij(Q) and partial pair distribution functions gij(r) as well as three-dimensional atomic configurations were carefully obtained around the constituent elements. A disagreement is found in the local structures with an ab initio molecular dynamics simulation by Guan et al., i.e., the existence of the P-P nearest-neighboring configurations is clarified in the present experimental result. From the Voronoi tessellation analysis, a preference of the pure icosahedral configurations is observed around the Ni atoms, whereas the local configurations around the Pd and P atoms are rather distorted icosahedra. A persistent homology analysis was carried out to identify meaningful shape characteristics of the intermediate-range atomic configuration of large rings.

Original languageEnglish
Article number054204
JournalPhysical Review B
Issue number5
Publication statusPublished - 28 Aug 2019

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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