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

Abstract

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.

Topics

• impedance spectroscopy
• x-ray diffraction
• simulation
• glass
• glass
• molecular dynamics
• neutron diffraction
• X-ray scattering
• reverse Monte Carlo