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:
-
- 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)
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- South China Univ. of Technology (SCUT), Guangzhou (China). School of Materials Science and Engineering
- Ames Lab. and Iowa State Univ., Ames, IA (United States); Zhejiang Univ., Hangzhou (China). Dept. of Applied Physics
- Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics
- 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 Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Materials Sciences & Engineering Division; National Energy Research Supercomputing Center (NERSC); National Natural Science Foundation of China (NSFC)
- 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. https://doi.org/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. https://doi.org/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}
}
Web of Science
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
Molecular dynamics simulation of local atomic structure in amorphous Pd-Si alloys
journal, October 1996
- Ohkubo, Tadakatsu; Hirotsu, Yoshihiko
- Materials Science and Engineering: A, Vol. 217-218
Mechanical Properties of Metallic Glasses
journal, January 2013
- Egami, Takeshi; Iwashita, Takuya; Dmowski, Wojciech
- Metals, Vol. 3, Issue 1
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
Full icosahedra dominate local order in Cu64Zr34 metallic glass and supercooled liquid
journal, May 2014
- Ding, Jun; Cheng, Yong-Qiang; Ma, Evan
- Acta Materialia, Vol. 69
Amorphous, nanoquasicrystalline and nanocrystalline alloys in Al-based systems
journal, December 1998
- Inoue, Akihisa
- Progress in Materials Science, Vol. 43, Issue 5
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
Structural evolution in the aging process of supercooled colloidal liquids
journal, June 2014
- Kawasaki, Takeshi; Tanaka, Hajime
- Physical Review E, Vol. 89, Issue 6
An introduction to percolation theory
journal, May 1971
- Shante, Vinod K. S.; Kirkpatrick, Scott
- Advances in Physics, Vol. 20, Issue 85
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
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
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
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
A simple empirical N -body potential for transition metals
journal, July 1984
- Finnis, M. W.; Sinclair, J. E.
- Philosophical Magazine A, Vol. 50, Issue 1
Correlation between the Arrhenius crossover and the glass forming ability in metallic glasses
journal, October 2017
- Wen, Tongqi; Yao, Wenjing; Wang, Nan
- Scientific Reports, Vol. 7, Issue 1
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
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
Obstruction model of the fractional Stokes–Einstein relation in glass-forming liquids
journal, August 1998
- Douglas, J. F.; Leporini, D.
- Journal of Non-Crystalline Solids, Vol. 235-237
Mechanical Behavior of Metallic Glasses: Microscopic Understanding of Strength and Ductility
journal, August 2008
- Chen, Mingwei
- Annual Review of Materials Research, Vol. 38, Issue 1
The elastic properties, elastic models and elastic perspectives of metallic glasses
journal, April 2012
- Wang, Wei Hua
- Progress in Materials Science, Vol. 57, Issue 3
Fractal atomic-level percolation in metallic glasses
journal, September 2015
- Chen, D. Z.; Shi, C. Y.; An, Q.
- Science, Vol. 349, Issue 6254
Importance of many-body orientational correlations in the physical description of liquids
journal, January 2013
- Tanaka, Hajime
- Faraday Discussions, Vol. 167
Formation, Thermal Stability and Mechanical Properties of Cu-Zr and Cu-Hf Binary Glassy Alloy Rods
journal, January 2004
- Inoue, Akihisa; Zhang, Wei
- MATERIALS TRANSACTIONS, Vol. 45, Issue 2
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
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
Predicting the Long-Time Dynamic Heterogeneity in a Supercooled Liquid on the Basis of Short-Time Heterogeneities
journal, May 2006
- Widmer-Cooper, Asaph; Harrowell, Peter
- Physical Review Letters, Vol. 96, Issue 18
Information-Theoretic Measurements of Coupling between Structure and Dynamics in Glass Formers
journal, August 2014
- Jack, Robert L.; Dunleavy, Andrew J.; Royall, C. Patrick
- Physical Review Letters, Vol. 113, Issue 9
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
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
Bond orientational order in liquids: Towards a unified description of water-like anomalies, liquid-liquid transition, glass transition, and crystallization: Bond orientational order in liquids
journal, October 2012
- Tanaka, Hajime
- The European Physical Journal E, Vol. 35, Issue 10
Geometrical Frustration and Static Correlations in a Simple Glass Former
journal, January 2012
- Charbonneau, Benoit; Charbonneau, Patrick; Tarjus, Gilles
- Physical Review Letters, Vol. 108, Issue 3
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
Computational modeling sheds light on structural evolution in metallic glasses and supercooled liquids
journal, March 2017
- Ding, Jun; Ma, En
- npj Computational Materials, Vol. 3, Issue 1
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
A structural model for metallic glasses
journal, September 2004
- Miracle, Daniel B.
- Nature Materials, Vol. 3, Issue 10
Bulk metallic glass formation in binary Cu-rich alloy series – Cu100−xZrx (x=34, 36, 38.2, 40 at.%) and mechanical properties of bulk Cu64Zr36 glass
journal, May 2004
- Xu, Donghua; Lohwongwatana, Boonrat; Duan, Gang
- Acta Materialia, Vol. 52, Issue 9
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
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
“Work-Hardenable” Ductile Bulk Metallic Glass
journal, May 2005
- Das, Jayanta; Tang, Mei Bo; Kim, Ki Buem
- Physical Review Letters, Vol. 94, Issue 20
Non-crystalline Structure in Solidified Gold–Silicon Alloys
journal, September 1960
- Klement, W.; Willens, R. H.; Duwez, Pol
- Nature, Vol. 187, Issue 4740
Fabrication of Binary Ni-Nb Bulk Metallic Glass with High Strength and Compressive Plasticity
journal, October 2006
- Zhu, Z.; Zhang, H.; Pan, D.
- Advanced Engineering Materials, Vol. 8, Issue 10
Composition-dependent stability of the medium-range order responsible for metallic glass formation
journal, December 2014
- Zhang, Feng; Ji, Min; Fang, Xiao-Wei
- Acta Materialia, Vol. 81
Binary Cu–Zr Bulk Metallic Glasses
journal, May 2004
- Mei-Bo, Tang; De-Qian, Zhao; Ming-Xiang, Pan
- Chinese Physics Letters, Vol. 21, Issue 5
Ab initio molecular dynamics simulation of binary Ni62.5Nb37.5 bulk metallic glass: validation of the cluster-plus-glue-atom model
journal, February 2012
- Tian, Hua; Liu, Hong; Zhang, Chong
- Journal of Materials Science, Vol. 47, Issue 21
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
Correlation of Local Order with Particle Mobility in Supercooled Liquids Is Highly System Dependent
journal, October 2014
- Hocky, Glen M.; Coslovich, Daniele; Ikeda, Atsushi
- Physical Review Letters, Vol. 113, Issue 15
Structural evolution and kinetics in Cu-Zr metallic liquids from molecular dynamics simulations
journal, October 2013
- Ward, Logan; Miracle, Dan; Windl, Wolfgang
- Physical Review B, Vol. 88, Issue 13
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
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
Atomic-level structure and structure–property relationship in metallic glasses
journal, May 2011
- Cheng, Y. Q.; Ma, E.
- Progress in Materials Science, Vol. 56, Issue 4
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
A Structural Model for Metallic Glasses
journal, August 2004
- Miracle, Daniel B.
- Microscopy and Microanalysis, Vol. 10, Issue S02
Information-theoretic measurements of coupling between structure and dynamics in glass-formers
text, January 2014
- Jack, Robert L.; Dunleavy, Andrew J.; Royall, C. Patrick
- arXiv
Correlation between Fragility and the Arrhenius Crossover Phenomenon in Metallic, Molecular, and Network Liquids
text, January 2016
- Jaiswal, Abhishek; Egami, Takeshi; Kelton, K. F.
- arXiv
Decoupling of diffusion from structural relaxation and spatial heterogeneity in a supercooled simple liquid
text, January 2001
- Dzugutov, Mikhail; Simdyankin, Sergei I.; Zetterling, Fredrik H. M.
- arXiv
Works referencing / citing this record:
Development of a deep machine learning interatomic potential for metalloid-containing Pd-Si compounds
journal, November 2019
- Wen, Tongqi; Wang, Cai-Zhuang; Kramer, M. J.
- Physical Review B, Vol. 100, Issue 17