A partial structure investigation on the traditional bulk metallic glass Pd40Ni40P20

Shinja Hosokawa, Jean-Francois Berar, Nathalie Boudet, Wolf-Christian Pilgrim, Laszlo Pusztai, Satoshi Hiroi, Kenji Maruyama, Shinji Kohara, Hidemi Kato, Henry Fischer, Anita Zeidler

Research output: Contribution to journalArticle

Abstract

Local structures of Pd40Ni40P20 bulk metallic glass (BMG) 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
Number of pages12
JournalPhysical Review B : Condensed Matter and Materials Physics
Publication statusAccepted/In press - 2019

Cite this

A partial structure investigation on the traditional bulk metallic glass Pd40Ni40P20. / Hosokawa, Shinja; Berar, Jean-Francois; Boudet, Nathalie; Pilgrim, Wolf-Christian; Pusztai, Laszlo; Hiroi, Satoshi; Maruyama, Kenji; Kohara, Shinji; Kato, Hidemi; Fischer, Henry; Zeidler, Anita.

In: Physical Review B : Condensed Matter and Materials Physics, 2019.

Research output: Contribution to journalArticle

Hosokawa, S, Berar, J-F, Boudet, N, Pilgrim, W-C, Pusztai, L, Hiroi, S, Maruyama, K, Kohara, S, Kato, H, Fischer, H & Zeidler, A 2019, 'A partial structure investigation on the traditional bulk metallic glass Pd40Ni40P20', Physical Review B : Condensed Matter and Materials Physics.
Hosokawa, Shinja ; Berar, Jean-Francois ; Boudet, Nathalie ; Pilgrim, Wolf-Christian ; Pusztai, Laszlo ; Hiroi, Satoshi ; Maruyama, Kenji ; Kohara, Shinji ; Kato, Hidemi ; Fischer, Henry ; Zeidler, Anita. / A partial structure investigation on the traditional bulk metallic glass Pd40Ni40P20. In: Physical Review B : Condensed Matter and Materials Physics. 2019.
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abstract = "Local structures of Pd40Ni40P20 bulk metallic glass (BMG) 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.",
author = "Shinja Hosokawa and Jean-Francois Berar and Nathalie Boudet and Wolf-Christian Pilgrim and Laszlo Pusztai and Satoshi Hiroi and Kenji Maruyama and Shinji Kohara and Hidemi Kato and Henry Fischer and Anita Zeidler",
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T1 - A partial structure investigation on the traditional bulk metallic glass Pd40Ni40P20

AU - Hosokawa, Shinja

AU - Berar, Jean-Francois

AU - Boudet, Nathalie

AU - Pilgrim, Wolf-Christian

AU - Pusztai, Laszlo

AU - Hiroi, Satoshi

AU - Maruyama, Kenji

AU - Kohara, Shinji

AU - Kato, Hidemi

AU - Fischer, Henry

AU - Zeidler, Anita

PY - 2019

Y1 - 2019

N2 - Local structures of Pd40Ni40P20 bulk metallic glass (BMG) 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.

AB - Local structures of Pd40Ni40P20 bulk metallic glass (BMG) 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.

M3 - Article

JO - Physical Review B : Condensed Matter and Materials Physics

JF - Physical Review B : Condensed Matter and Materials Physics

SN - 1098-0121

ER -