# Dual medium-range order structures in Zr80Pt20 metallic glasses

https://mdr.nims.go.jp/datasets/5314cbc5-f9cf-49db-95b4-a8b4f8e21448

## File

- [Abstracts_Zha.pdf](https://mdr.nims.go.jp/filesets/e7165af0-dd43-4bff-bb86-36cddaed24be/download) ([Detail](https://mdr.nims.go.jp/filesets/e7165af0-dd43-4bff-bb86-36cddaed24be.md))

## Id

5314cbc5-f9cf-49db-95b4-a8b4f8e21448

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-09-25T06:16:07.590353Z

## Updated at

2025-09-25T23:30:18.856329Z

## Published at

2025-09-25T23:18:14.680304Z

## Doi

https://doi.org/10.48505/nims.5781

## First published url



## Date published



## Recorded date published



## Resource type

conference_poster

## Manuscript type

na

## Collection



## Title

- title: Dual medium-range order structures in Zr80Pt20 metallic glasses
  title_type: original
  lang: en

## Description

- description: "Numerous studies have revealed that Zr-based metallic glasses exhibit
    high glass-forming ability and possess excellent mechanical and physical properties.
    At the atomic level, it has been suggested that Zr-based metallic glasses predominantly
    form icosahedral local structures as their primary short-range order (SRO) due
    to their high atomic packing density. Additionally, a geometry-based model has
    been proposed in which SRO atomic clusters, centered around solute atoms, overlap
    with each other to form medium-range order (MRO) structures. In this study, we
    focus on the Zr80Pt20 alloy, which is known to contain a large number of icosahedral
    atomic clusters. By investigating the dominant solute-centered (Pt-centered) atomic
    clusters and their spatial distribution, we elucidate the dual nature of the MRO
    structures formed in this alloy.\r\n   Molecular dynamics (MD) simulations were
    performed to study the cooling and isothermal relaxation processes of the Zr80Pt20
    alloy. Initially, 32,000 atoms (Zr: 25,600 atoms, Pt: 6,400 atoms) were arranged
    on an FCC lattice and equilibrated at 3000 K for 40 ps. The system was then cooled
    to 300 K at a rate of 1.0 × 1011 K/s, followed by a 10 ns isothermal relaxation.
    The Embedded Atom Model (EAM) interatomic potential was used, and calculations
    were performed under periodic boundary conditions with the NPT ensemble. Structural
    analysis was conducted using the partial pair distribution function and Voronoi
    polyhedral analysis.\r\n   For the glass state, Voronoi polyhedral analysis revealed
    that the dominant atomic clusters were\r\n<0,0,12,0> and <0,2,8,1>, centered around
    Pt atoms, which together accounted for approximately 44.4% of all Pt-centered
    atomic clusters. To examine the spatial distribution of these atomic clusters,
    we calculated the partial pair distribution function between Pt atoms at the center
    of these clusters. The results indicate that Pt atoms at the center of <0,0,12,0>
    icosahedral atomic clusters are frequently linked at the first nearest-neighbor
    distance, forming interpenetrating MRO structures. In contrast, the spatial distribution
    of Pt atoms in <0,2,8,1> distorted icosahedral-like atomic clusters closely resembles
    that of all Pt atoms. These results suggest a dual nature of the MRO in the glass.
    Furthermore, a prominent pre-peak is formed in the calculated Pt-Pt partial structure
    factor for the central Pt atoms of <0,2,8,1> atomic clusters, suggesting that
    those Pt atoms are considered to be the primary origin of the pre-peak in the
    structure factor of the system."
  description_type: abstract
  lang: en

## Creator

- name: Siyuan Zha
  role: author
  organization: Waseda University
  department: Department of Materials Science
- name: Akihiko Hirata
  role: author
  organization: Waseda University
  department: Department of Materials Science

## Contact agent



## Publisher

organization: National Institute for Materials Science (NIMS)

## Managing organization



## Keyword

- subject: metallic glass
  schema: not_defined
- subject: medium-range order
  schema: not_defined
- subject: molecular dynamics simulation
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal



## Conference

name: The 17th International Conference on the Physics of Non-Crystalline Solids (PNCS17)
identifier: https://amorphous.tf.chiba-u.jp/pncs2025/

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## Specimen



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## Fileset

- id: e7165af0-dd43-4bff-bb86-36cddaed24be
  filename: Abstracts_Zha.pdf
  content_type: application/pdf
  size: 520313
  md5: 5c417d51586668b1bbb15e0f8967ea83

## Thumbnail

fileset_id: e7165af0-dd43-4bff-bb86-36cddaed24be
filename: Abstracts_Zha.pdf