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Synchrotron x-ray total scattering and modeling study of high-pressure-induced inhomogeneous atom reconfiguration in an equiatomic Zr50Cu50 metallic glassy alloy

Luo, Shifeng; Khong, Jia Chuan; Daisenberger, Dominik; Huang, Shi; McMillan, Paul F.; Mi, Jiawei

Authors

Shifeng Luo

Jia Chuan Khong

Dominik Daisenberger

Shi Huang

Paul F. McMillan



Abstract

We studied in situ the local atomic structure evolution of an equiatomic Zr50Cu50 metallic glassy alloy under high pressure compression inside a diamond anvil cell using synchrotron x-ray total scattering. The empirical potential structure refinement method was used to reconstruct the three-dimensional atomic models at each pressure step, and to analyze the spatially averaged local atomic structure configurations. The interatomic distances of different atomic pairs are reduced at different rates with increasing pressure and the Cu-Cu pairs exhibit the highest percentage reduction. Between ambient pressure and 36.85 GPa, the atomic separation of the Cu-Cu pairs is reduced by ∼12% compared to ∼5% for Zr-Zr and Zr-Cu pairs. Such disproportional decrease in interatomic distance results in inhomogeneous atom reconfiguration in the short atomic range. With the increase of pressure, the Zr atoms move preferentially towards the Zr-Zr pairs, while the Cu atoms move preferentially towards the Cu-Cu pairs, creating inhomogeneous atom reconfiguration with positive short-range order coefficients of 0.0309 and 0.0464 for Zr-Zr and Cu-Cu respectively, but a negative value of -0.0464 for Zr-Cu pairs. Voronoi tessellation method was also used to study the evolution of the short-range atom packing versus pressure, elucidating the cause for the bimodal distribution of the bond angle distributions. The research sheds light on understanding of the atomic reconfiguration of equiatomic alloys under high pressure.

Citation

Luo, S., Khong, J. C., Daisenberger, D., Huang, S., McMillan, P. F., & Mi, J. (2022). Synchrotron x-ray total scattering and modeling study of high-pressure-induced inhomogeneous atom reconfiguration in an equiatomic Zr50Cu50 metallic glassy alloy. Physical Review B, 105(6), Article 064203. https://doi.org/10.1103/PhysRevB.105.064203

Journal Article Type Article
Acceptance Date Jan 18, 2022
Online Publication Date Feb 10, 2022
Publication Date Feb 1, 2022
Deposit Date Apr 1, 2022
Publicly Available Date Mar 29, 2024
Journal Physical Review B
Print ISSN 2469-9950
Electronic ISSN 2469-9969
Publisher American Physical Society
Peer Reviewed Peer Reviewed
Volume 105
Issue 6
Article Number 064203
DOI https://doi.org/10.1103/PhysRevB.105.064203
Public URL https://hull-repository.worktribe.com/output/3940320

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Copyright Statement
Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.




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