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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 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.

Authors:
 [1];  [2];  [3];  [4];  [4];  [1];  [5];  [5]
  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 Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
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.
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. doi:10.1103/PhysRevMaterials.2.033601.
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. doi:10.1103/PhysRevMaterials.2.033601. https://www.osti.gov/servlets/purl/1429408.
@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 = {2018},
month = {3}
}

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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 referenced in this record:

‘Crystal Genes’ in Metallic Liquids and Glasses
journal, March 2016

  • Sun, Yang; Zhang, Feng; Ye, Zhuo
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep23734

Icosahedral Short-Range Order in Deeply Undercooled Metallic Melts
journal, July 2002


Bulk metallic glass formation in the binary Cu–Zr system
journal, May 2004

  • Wang, D.; Li, Y.; Sun, B. B.
  • Applied Physics Letters, Vol. 84, Issue 20
  • DOI: 10.1063/1.1751219

Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: a molecular dynamics study
journal, May 2015


Glassy metals
journal, April 1980


New analytical scattering-factor functions for free atoms and ions
journal, May 1995

  • Waasmaier, D.; Kirfel, A.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 51, Issue 3
  • DOI: 10.1107/S0108767394013292

Effects of sub- T g annealing on Cu 64.5 Zr 35.5 glasses: A molecular dynamics study
journal, February 2014

  • Zhang, Feng; Mendelev, M. I.; Zhang, Yue
  • Applied Physics Letters, Vol. 104, Issue 6
  • DOI: 10.1063/1.4864652

Computational modeling sheds light on structural evolution in metallic glasses and supercooled liquids
journal, March 2017


Structural Origins of the Excellent Glass Forming Ability of Pd 40 Ni 40 P 20
journal, April 2012


Short-range order and thermal stability in amorphous alloys
journal, March 1984


Crystal genes in a marginal glass-forming system of Ni 50 Zr 50
journal, January 2017

  • Wen, T. Q.; Tang, L.; Sun, Y.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 45
  • DOI: 10.1039/C7CP05976K

A structural model for metallic glasses
journal, September 2004


Cooling rate dependence of structural order in Al90Sm10 metallic glass
journal, July 2016

  • Sun, Yang; Zhang, Yue; Zhang, Feng
  • Journal of Applied Physics, Vol. 120, Issue 1
  • DOI: 10.1063/1.4955223

Voronoi analysis of the structure of Cu–Zr and Ni–Zr metallic glasses
journal, August 2006


Comparative study of local atomic structures in Zr2CuxNi1−x (x = 0, 0.5, 1) metallic glasses
journal, November 2015

  • Huang, Yuxiang; Huang, Li; Wang, C. Z.
  • Journal of Applied Physics, Vol. 118, Issue 19
  • DOI: 10.1063/1.4935877

Appearance of metastable B2 phase during solidification of Ni 50 Zr 50 alloy: electrostatic levitation and molecular dynamics simulation studies
journal, February 2015


Bulk metallic glasses
journal, June 2004

  • Wang, W. H.; Dong, C.; Shek, C. H.
  • Materials Science and Engineering: R: Reports, Vol. 44, Issue 2-3
  • DOI: 10.1016/j.mser.2004.03.001

Stabilization of metallic supercooled liquid and bulk amorphous alloys
journal, January 2000


Cooling rates dependence of medium-range order development in C u 64 . 5 Z r 35 . 5 metallic glass
journal, February 2015


Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Matching Glass-Forming Ability with the Density of the Amorphous Phase
journal, December 2008


Structure and Properties of Metallic Glasses
journal, January 1978


Atomic packing and short-to-medium-range order in metallic glasses
journal, January 2006

  • Sheng, H. W.; Luo, W. K.; Alamgir, F. M.
  • Nature, Vol. 439, Issue 7075
  • DOI: 10.1038/nature04421

Direct observation of local atomic order in a metallic glass
journal, November 2010

  • Hirata, Akihiko; Guan, Pengfei; Fujita, Takeshi
  • Nature Materials, Vol. 10, Issue 1
  • DOI: 10.1038/nmat2897

Development of interatomic potentials appropriate for simulation of devitrification of Al 90 Sm 10 alloy
journal, April 2015

  • Mendelev, M. I.; Zhang, F.; Ye, Z.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 4
  • DOI: 10.1088/0965-0393/23/4/045013

Structural processes that initiate shear localization in metallic glass
journal, October 2009


Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy
journal, November 2016

  • Zhang, Y.; Ashcraft, R.; Mendelev, M. I.
  • The Journal of Chemical Physics, Vol. 145, Issue 20
  • DOI: 10.1063/1.4968212

Atomistic cluster alignment method for local order mining in liquids and glasses
journal, November 2010


Mechanical behavior of amorphous alloys
journal, July 2007


Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation
journal, December 2014


Crystallization characteristics of Ni‐Zr metallic glasses from Ni 2 0 Zr 8 0 to Ni 7 0 Zr 3 0
journal, June 1983

  • Altounian, Z.; Guo‐hua, Tu; Strom‐Olsen, J. O.
  • Journal of Applied Physics, Vol. 54, Issue 6
  • DOI: 10.1063/1.332465

Neutron scattering lengths and cross sections
journal, January 1992


Processing of Bulk Metallic Glass
journal, December 2009


A theory of the electrical properties of liquid metals: III. the resistivity of binary alloys
journal, January 1965


A brief overview of bulk metallic glasses
journal, September 2011


Atomic size and chemical effects on the local order of Zr 2 M ( M = Co , Ni, Cu, and Ag) binary liquids
journal, January 2010


Metallic Glasses
journal, March 1995


Local atomic arrangements and their topology in Ni–Zr and Cu–Zr glassy and crystalline alloys
journal, April 2013


Atomic-level structure and structure–property relationship in metallic glasses
journal, May 2011


Estimation of the glass forming ability of the Ni–Zr and the Cu–Zr alloys
journal, May 2007


Superconductivity and spin fluctuations in M Z r metallic glasses ( M = C u , N i , C o , a n d F e )
journal, April 1983


    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.