Partial structure investigation of the traditional bulk metallic glass Pd40Ni40P20

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 S-ij(Q) and partial pair distribution functions g(ij)(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.