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Title: Structural and chemical orders in N i 64.5 Z r 35.5 metallic glass by molecular dynamics simulation

Abstract

The atomic structure of Ni64.5Zr35.5 metallic glass has been investigated by molecular dynamics (MD) simulations. The calculated structure factors from the MD glassy sample at room temperature agree well with the X-ray diffraction (XRD) and neutron diffraction (ND) experimental data. Using the pairwise cluster alignment and clique analysis methods, we show that there are three types dominant short-range order (SRO) motifs around Ni atoms in the glass sample of Ni64.5Zr35.5, i.e., Mixed- Icosahedron(ICO)-Cube, Twined-Cube and icosahedron-like clusters. Furthermore, chemical order and medium-range order (MRO) analysis show that the Mixed-ICOCube and Twined-Cube clusters exhibit the characteristics of the crystalline B2 phase. In conclusion, our simulation results suggest that the weak glass-forming ability (GFA) of Ni64.5Zr35.5 can be attributed to the competition between the glass forming ICO SRO and the crystalline Mixed-ICO-Cube and Twined-Cube motifs.

Authors:
 [1];  [2];  [3];  [4];  [4];  [1];  [5];  [5]
+ Show Author Affiliations
  1. Zhejiang Univ., Hangzhou (China). College of Science, Dept. of Applied Physics; Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States); Northwestern Polytechnical Univ., Xi'an (China). MOE Key Lab. of Materials Physics and Chemistry under Extraordinary Conditions, School of Natural and Applied Sciences
  3. Northwestern Polytechnical Univ., Xi'an (China). MOE Key Lab. of Materials Physics and Chemistry under Extraordinary Conditions, School of Natural and Applied Sciences
  4. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  5. Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1429408
Alternate Identifier(s):
OSTI ID: 1423920
Report Number(s):
IS-J-9608
Journal ID: ISSN 2475-9953; PRMHAR; TRN: US1802476
Grant/Contract Number:  
AC02-07CH11358; 11304279; 11104247; 51671160; 51271149; LY18E010007; 201608330083
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 3; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Tang, L., Wen, T. Q., Wang, N., Sun, Y., Zhang, F., Yang, Z. J., Ho, K. M., and Wang, C. Z. Structural and chemical orders in Ni64.5Zr35.5 metallic glass by molecular dynamics simulation. United States: N. p., 2018. Web. doi:10.1103/PhysRevMaterials.2.033601.
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Tang, L., Wen, T. Q., Wang, N., Sun, Y., Zhang, F., Yang, Z. J., Ho, K. M., & Wang, C. Z. Structural and chemical orders in Ni64.5Zr35.5 metallic glass by molecular dynamics simulation. United States. https://doi.org/10.1103/PhysRevMaterials.2.033601
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Tang, L., Wen, T. Q., Wang, N., Sun, Y., Zhang, F., Yang, Z. J., Ho, K. M., and Wang, C. Z. Tue . "Structural and chemical orders in Ni64.5Zr35.5 metallic glass by molecular dynamics simulation". United States. https://doi.org/10.1103/PhysRevMaterials.2.033601. https://www.osti.gov/servlets/purl/1429408.
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@article{osti_1429408,
title = {Structural and chemical orders in Ni64.5Zr35.5 metallic glass by molecular dynamics simulation},
author = {Tang, L. and Wen, T. Q. and Wang, N. and Sun, Y. and Zhang, F. and Yang, Z. J. and Ho, K. M. and Wang, C. Z.},
abstractNote = {The atomic structure of Ni64.5Zr35.5 metallic glass has been investigated by molecular dynamics (MD) simulations. The calculated structure factors from the MD glassy sample at room temperature agree well with the X-ray diffraction (XRD) and neutron diffraction (ND) experimental data. Using the pairwise cluster alignment and clique analysis methods, we show that there are three types dominant short-range order (SRO) motifs around Ni atoms in the glass sample of Ni64.5Zr35.5, i.e., Mixed- Icosahedron(ICO)-Cube, Twined-Cube and icosahedron-like clusters. Furthermore, chemical order and medium-range order (MRO) analysis show that the Mixed-ICOCube and Twined-Cube clusters exhibit the characteristics of the crystalline B2 phase. In conclusion, our simulation results suggest that the weak glass-forming ability (GFA) of Ni64.5Zr35.5 can be attributed to the competition between the glass forming ICO SRO and the crystalline Mixed-ICO-Cube and Twined-Cube motifs.},
doi = {10.1103/PhysRevMaterials.2.033601},
journal = {Physical Review Materials},
number = 3,
volume = 2,
place = {United States},
year = {Tue Mar 06 00:00:00 EST 2018},
month = {Tue Mar 06 00:00:00 EST 2018}
}
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Journal Article:
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https://doi.org/10.1103/PhysRevMaterials.2.033601
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Cited by: 12 works
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Figures / Tables:

Figure 1 Figure 1: The instantaneous energy E-$3{k}_{B}T$ as function of temperature with continuous cooling process, where the cooling rate is $10^{10}$ K/s. It is clear that there is a phase transition from liquid to glass and the obtained glass transition temperature 𝑇g≈ 975𝐾 agrees with the experimental data [19].
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    Works referencing / citing this record:

    Polytetrahedral structure and glass-forming ability of simulated Ni–Zr alloys
    journal, October 2018

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    • The Journal of Chemical Physics, Vol. 149, Issue 13
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    Effects of Si solute on the glass formation and atomic structure of Pd liquid
    journal, February 2019

    • Yang, Z. J.; Tang, L.; Wen, T. Q.
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    Development of a deep machine learning interatomic potential for metalloid-containing Pd-Si compounds
    journal, November 2019

    Effects of Si solute on the glass formation and atomic structure of Pd liquid
    text, January 2018

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