skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Cooling rate dependence of structural order in Ni 62 Nb 38 metallic glass

Abstract

In this article, molecular dynamics (MD) simulations are performed to study the structure of Ni62Nb38 bulk metallic glass at the atomistic level. Structural analysis based on the cluster alignment method is carried out and a new Ni-centered distorted-icosahedra (DISICO) motif is excavated. We show that the short-range order and medium-range order in the glass are enhanced with lower cooling rate. Almost 50% of the clusters around the Ni atoms in the well-annealed Ni62Nb38 glass sample from our MD simulations can be classified as DISICO. It is revealed that the structural distortion with respect to the perfect icosahedra is driven by chemical ordering in the distorted region of the DISICO motif. The relationship between the structure, energy, and dynamics in this glass-forming alloy during the cooling and annealing processes is also established.

Authors:
 [1];  [2];  [3];  [4];  [4];  [5];  [5];  [6]
  1. Northwestern Polytechnical Univ., Xi'an (China). MOE Key Laboratory of Materials Physics and Chemistry under Extraordinary Conditions, School of Natural and Applied Sciences; Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  3. South China Univ. of Technology (SCUT), Guangzhou (China). School of Materials Science and Engineering
  4. Ames Lab. and Iowa State Univ., Ames, IA (United States); Zhejiang Univ., Hangzhou (China). Dept. of Applied Physics
  5. Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics
  6. Northwestern Polytechnical Univ., Xi'an (China). MOE Key Laboratory of Materials Physics and Chemistry under Extraordinary Conditions, School of Natural and Applied Sciences
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Materials Sciences & Engineering Division; National Energy Research Supercomputing Center (NERSC); National Natural Science Foundation of China (NNSFC)
OSTI Identifier:
1422767
Report Number(s):
IS-J 9575
Journal ID: ISSN 0021-8979; TRN: US1801658
Grant/Contract Number:  
AC02-07CH11358; 51671160; 51271149; 11304279; 11364007; LY18E010007
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 4; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Amorphous metals; Amorphous solids; Molecular dynamics; Magnetic ordering; Classical statistical mechanics

Citation Formats

Wen, Tongqi, Sun, Yang, Ye, Beilin, Tang, Ling, Yang, Zejin, Ho, Kai-Ming, Wang, Cai-Zhuang, and Wang, Nan. Cooling rate dependence of structural order in Ni 62 Nb 38 metallic glass. United States: N. p., 2018. Web. doi:10.1063/1.5019681.
Wen, Tongqi, Sun, Yang, Ye, Beilin, Tang, Ling, Yang, Zejin, Ho, Kai-Ming, Wang, Cai-Zhuang, & Wang, Nan. Cooling rate dependence of structural order in Ni 62 Nb 38 metallic glass. United States. doi:10.1063/1.5019681.
Wen, Tongqi, Sun, Yang, Ye, Beilin, Tang, Ling, Yang, Zejin, Ho, Kai-Ming, Wang, Cai-Zhuang, and Wang, Nan. Wed . "Cooling rate dependence of structural order in Ni 62 Nb 38 metallic glass". United States. doi:10.1063/1.5019681. https://www.osti.gov/servlets/purl/1422767.
@article{osti_1422767,
title = {Cooling rate dependence of structural order in Ni 62 Nb 38 metallic glass},
author = {Wen, Tongqi and Sun, Yang and Ye, Beilin and Tang, Ling and Yang, Zejin and Ho, Kai-Ming and Wang, Cai-Zhuang and Wang, Nan},
abstractNote = {In this article, molecular dynamics (MD) simulations are performed to study the structure of Ni62Nb38 bulk metallic glass at the atomistic level. Structural analysis based on the cluster alignment method is carried out and a new Ni-centered distorted-icosahedra (DISICO) motif is excavated. We show that the short-range order and medium-range order in the glass are enhanced with lower cooling rate. Almost 50% of the clusters around the Ni atoms in the well-annealed Ni62Nb38 glass sample from our MD simulations can be classified as DISICO. It is revealed that the structural distortion with respect to the perfect icosahedra is driven by chemical ordering in the distorted region of the DISICO motif. The relationship between the structure, energy, and dynamics in this glass-forming alloy during the cooling and annealing processes is also established.},
doi = {10.1063/1.5019681},
journal = {Journal of Applied Physics},
number = 4,
volume = 123,
place = {United States},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

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

Molecular dynamics simulation of local atomic structure in amorphous Pd-Si alloys
journal, October 1996


Correlation between Fragility and the Arrhenius Crossover Phenomenon in Metallic, Molecular, and Network Liquids
journal, November 2016


Mechanical Properties of Metallic Glasses
journal, January 2013

  • Egami, Takeshi; Iwashita, Takuya; Dmowski, Wojciech
  • Metals, Vol. 3, Issue 1
  • DOI: 10.3390/met3010077

Decoupling of Diffusion from Structural Relaxation and Spatial Heterogeneity in a Supercooled Simple Liquid
journal, October 2002

  • Dzugutov, Mikhail; Simdyankin, Sergei I.; Zetterling, Fredrik H. M.
  • Physical Review Letters, Vol. 89, Issue 19
  • DOI: 10.1103/PhysRevLett.89.195701

Full icosahedra dominate local order in Cu64Zr34 metallic glass and supercooled liquid
journal, May 2014


Amorphous, nanoquasicrystalline and nanocrystalline alloys in Al-based systems
journal, December 1998


Translational and reorientational heterogeneity in the glass-forming liquid Ca0.4K0.6(NO3)1.4
journal, January 2004

  • Ribeiro, Mauro C. C.
  • Physical Chemistry Chemical Physics, Vol. 6, Issue 4
  • DOI: 10.1039/b314144f

Elementary Excitations and Crossover Phenomenon in Liquids
journal, May 2013


Structural evolution in the aging process of supercooled colloidal liquids
journal, June 2014


An introduction to percolation theory
journal, May 1971


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


Localization model description of diffusion and structural relaxation in glass-forming Cu–Zr alloys
journal, May 2016

  • Douglas, Jack F.; Pazmino Betancourt, Beatriz A.; Tong, Xuhang
  • Journal of Statistical Mechanics: Theory and Experiment, Vol. 2016, Issue 5
  • DOI: 10.1088/1742-5468/2016/05/054048

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


Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures
journal, September 2007

  • Coslovich, D.; Pastore, G.
  • The Journal of Chemical Physics, Vol. 127, Issue 12
  • DOI: 10.1063/1.2773716

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

A simple empirical N -body potential for transition metals
journal, July 1984


Correlation between the Arrhenius crossover and the glass forming ability in metallic glasses
journal, October 2017


Binary Ni–Nb bulk metallic glasses
journal, January 2006

  • Xia, L.; Li, W. H.; Fang, S. S.
  • Journal of Applied Physics, Vol. 99, Issue 2
  • DOI: 10.1063/1.2158130

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


Obstruction model of the fractional Stokes–Einstein relation in glass-forming liquids
journal, August 1998


Mechanical Behavior of Metallic Glasses: Microscopic Understanding of Strength and Ductility
journal, August 2008


The elastic properties, elastic models and elastic perspectives of metallic glasses
journal, April 2012


Atomic Level Structure in Multicomponent Bulk Metallic Glass
journal, June 2009


Fractal atomic-level percolation in metallic glasses
journal, September 2015


Importance of many-body orientational correlations in the physical description of liquids
journal, January 2013


Formation, Thermal Stability and Mechanical Properties of Cu-Zr and Cu-Hf Binary Glassy Alloy Rods
journal, January 2004


Strong correlations of dynamical and structural heterogeneities with localized soft modes in a Cu-Zr metallic glass
journal, October 2014

  • Zhang, Y.; Wang, C. Z.; Zhang, F.
  • Applied Physics Letters, Vol. 105, Issue 15
  • DOI: 10.1063/1.4898779

Structure of Cu 64.5 Zr 35.5 metallic glass by reverse Monte Carlo simulations
journal, February 2014

  • Fang, X. W.; Huang, Li; Wang, C. Z.
  • Journal of Applied Physics, Vol. 115, Issue 5
  • DOI: 10.1063/1.4865164

Predicting the Long-Time Dynamic Heterogeneity in a Supercooled Liquid on the Basis of Short-Time Heterogeneities
journal, May 2006


Information-Theoretic Measurements of Coupling between Structure and Dynamics in Glass Formers
journal, August 2014


Structural evolution and atomic dynamics in Ni–Nb metallic glasses: A molecular dynamics study
journal, October 2017

  • Xu, T. D.; Wang, X. D.; Zhang, H.
  • The Journal of Chemical Physics, Vol. 147, Issue 14
  • DOI: 10.1063/1.4995006

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

Geometrical Frustration and Static Correlations in a Simple Glass Former
journal, January 2012


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


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

Bond-orientational order in liquids and glasses
journal, July 1983

  • Steinhardt, Paul J.; Nelson, David R.; Ronchetti, Marco
  • Physical Review B, Vol. 28, Issue 2
  • DOI: 10.1103/PhysRevB.28.784

“Work-Hardenable” Ductile Bulk Metallic Glass
journal, May 2005


Non-crystalline Structure in Solidified Gold–Silicon Alloys
journal, September 1960

  • Klement, W.; Willens, R. H.; Duwez, Pol
  • Nature, Vol. 187, Issue 4740
  • DOI: 10.1038/187869b0

Fabrication of Binary Ni-Nb Bulk Metallic Glass with High Strength and Compressive Plasticity
journal, October 2006


Composition-dependent stability of the medium-range order responsible for metallic glass formation
journal, December 2014


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


Binary Cu–Zr Bulk Metallic Glasses
journal, May 2004


Ab initio molecular dynamics simulation of binary Ni62.5Nb37.5 bulk metallic glass: validation of the cluster-plus-glue-atom model
journal, February 2012


Relaxation dynamics and their spatial distribution in a two-dimensional glass-forming mixture
journal, September 1999

  • Perera, Donna N.; Harrowell, Peter
  • The Journal of Chemical Physics, Vol. 111, Issue 12
  • DOI: 10.1063/1.479804

Correlation of Local Order with Particle Mobility in Supercooled Liquids Is Highly System Dependent
journal, October 2014


Structural evolution and kinetics in Cu-Zr metallic liquids from molecular dynamics simulations
journal, October 2013


Role of string-like collective atomic motion on diffusion and structural relaxation in glass forming Cu-Zr alloys
journal, April 2015

  • Zhang, Hao; Zhong, Cheng; Douglas, Jack F.
  • The Journal of Chemical Physics, Vol. 142, Issue 16
  • DOI: 10.1063/1.4918807

Understanding fragility in supercooled Lennard-Jones mixtures. II. Potential energy surface
journal, September 2007

  • Coslovich, D.; Pastore, G.
  • The Journal of Chemical Physics, Vol. 127, Issue 12
  • DOI: 10.1063/1.2773720

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


Power-law scaling and fractal nature of medium-range order in metallic glasses
journal, December 2008

  • Ma, D.; Stoica, A. D.; Wang, X. -L.
  • Nature Materials, Vol. 8, Issue 1
  • DOI: 10.1038/nmat2340