Structural and chemical orders in Ni64.5Zr35.5 metallic glass by molecular dynamics simulation

Tang, L.; Wen, T. Q.; Wang, N.; Sun, Y.; Zhang, F.; Yang, Z. J.; Ho, K. M.; Wang, C. Z.

doi:10.1103/PhysRevMaterials.2.033601

Title: Structural and chemical orders in $N i_{64.5} Z r_{35.5}$ metallic glass by molecular dynamics simulation

Journal Article · Tue Mar 06 00:00:00 EST 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.2.033601· OSTI ID:1429408

Tang, L. ^[1]; Wen, T. Q. ^[2]; Wang, N. ^[3]; Sun, Y. ^[4]; Zhang, F. ^[4]; Yang, Z. J. ^[1]; Ho, K. M. ^[5]; Wang, C. Z. ^[5]

Zhejiang Univ., Hangzhou (China). College of Science, Dept. of Applied Physics; Ames Lab. and Iowa State Univ., Ames, IA (United States)
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
Northwestern Polytechnical Univ., Xi'an (China). MOE Key Lab. of Materials Physics and Chemistry under Extraordinary Conditions, School of Natural and Applied Sciences
Ames Lab. and Iowa State Univ., Ames, IA (United States)
Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy

The atomic structure of Ni_64.5Zr_35.5 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 Ni_64.5Zr_35.5, 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 Ni_64.5Zr_35.5 can be attributed to the competition between the glass forming ICO SRO and the crystalline Mixed-ICO-Cube and Twined-Cube motifs.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358; 11304279; 11104247; 51671160; 51271149; LY18E010007; 201608330083

OSTI ID:: 1429408

Alternate ID(s):: OSTI ID: 1423920

Report Number(s):: IS-J-9608; PRMHAR; TRN: US1802476

Journal Information:: Physical Review Materials, Vol. 2, Issue 3; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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Effects of Si solute on the glass formation and atomic structure of Pd liquid Yang, Z. J.; Tang, L.; Wen, T. Q. Journal of Physics: Condensed Matter, Vol. 31, Issue 13 https://doi.org/10.1088/1361-648x/aafd02	journal	February 2019
Development of a deep machine learning interatomic potential for metalloid-containing Pd-Si compounds Wen, Tongqi; Wang, Cai-Zhuang; Kramer, M. J. Physical Review B, Vol. 100, Issue 17 https://doi.org/10.1103/physrevb.100.174101	journal	November 2019
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Title: Structural and chemical orders in N i 64.5 Z r 35.5 metallic glass by molecular dynamics simulation

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