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Title: Nanometer-scale gradient atomic packing structure surrounding soft spots in metallic glasses

Abstract

The hidden order of atomic packing in amorphous structures and how this may provide the origin of plastic events have long been a goal in the understanding of plastic deformation in metallic glasses. To pursue this issue, we employ here molecular dynamic simulations to create three-dimensional models for a few metallic glasses where, based on the geometrical frustration of the coordination polyhedra, we classify the atoms in the amorphous structure into six distinct species, where “gradient atomic packing structure” exists. The local structure in the amorphous state can display a gradual transition from loose stacking to dense stacking of atoms, followed by a gradient evolution of atomic performance. As such, the amorphous alloy specifically comprises three discernible regions: solid-like, transition, and liquid-like regions, each one possessing different types of atoms. We also demonstrate that the liquid-like atoms correlate most strongly with fertile sites for shear transformation, the transition atoms take second place, whereas the solid-like atoms contribute the least because of their lowest correlation level with the liquid-like atoms. Unlike the “geometrically unfavored motifs” model which fails to consider the role of medium-range order, our model gives a definite structure for the so-called “soft spots”, that is, a combination ofmore » liquid-like atoms and their neighbors, in favor of quantifying and comparing their number between different metallic glasses, which can provide a rational explanation for the unique mechanical behavior of metallic glasses.« less

Authors:
; ; ORCiD logo; ; ; ORCiD logo; ; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Materials Sciences & Engineering Division (SC-22.2)
OSTI Identifier:
1461215
Alternate Identifier(s):
OSTI ID: 1493272
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Published Article
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Name: npj Computational Materials Journal Volume: 4 Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United Kingdom
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Wang, Binbin, Luo, Liangshun, Guo, Enyu, Su, Yanqing, Wang, Mingyue, Ritchie, Robert O., Dong, Fuyu, Wang, Liang, Guo, Jingjie, and Fu, Hengzhi. Nanometer-scale gradient atomic packing structure surrounding soft spots in metallic glasses. United Kingdom: N. p., 2018. Web. doi:10.1038/s41524-018-0097-4.
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Wang, Binbin, Luo, Liangshun, Guo, Enyu, Su, Yanqing, Wang, Mingyue, Ritchie, Robert O., Dong, Fuyu, Wang, Liang, Guo, Jingjie, & Fu, Hengzhi. Nanometer-scale gradient atomic packing structure surrounding soft spots in metallic glasses. United Kingdom. https://doi.org/10.1038/s41524-018-0097-4
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Wang, Binbin, Luo, Liangshun, Guo, Enyu, Su, Yanqing, Wang, Mingyue, Ritchie, Robert O., Dong, Fuyu, Wang, Liang, Guo, Jingjie, and Fu, Hengzhi. Mon . "Nanometer-scale gradient atomic packing structure surrounding soft spots in metallic glasses". United Kingdom. https://doi.org/10.1038/s41524-018-0097-4.
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@article{osti_1461215,
title = {Nanometer-scale gradient atomic packing structure surrounding soft spots in metallic glasses},
author = {Wang, Binbin and Luo, Liangshun and Guo, Enyu and Su, Yanqing and Wang, Mingyue and Ritchie, Robert O. and Dong, Fuyu and Wang, Liang and Guo, Jingjie and Fu, Hengzhi},
abstractNote = {The hidden order of atomic packing in amorphous structures and how this may provide the origin of plastic events have long been a goal in the understanding of plastic deformation in metallic glasses. To pursue this issue, we employ here molecular dynamic simulations to create three-dimensional models for a few metallic glasses where, based on the geometrical frustration of the coordination polyhedra, we classify the atoms in the amorphous structure into six distinct species, where “gradient atomic packing structure” exists. The local structure in the amorphous state can display a gradual transition from loose stacking to dense stacking of atoms, followed by a gradient evolution of atomic performance. As such, the amorphous alloy specifically comprises three discernible regions: solid-like, transition, and liquid-like regions, each one possessing different types of atoms. We also demonstrate that the liquid-like atoms correlate most strongly with fertile sites for shear transformation, the transition atoms take second place, whereas the solid-like atoms contribute the least because of their lowest correlation level with the liquid-like atoms. Unlike the “geometrically unfavored motifs” model which fails to consider the role of medium-range order, our model gives a definite structure for the so-called “soft spots”, that is, a combination of liquid-like atoms and their neighbors, in favor of quantifying and comparing their number between different metallic glasses, which can provide a rational explanation for the unique mechanical behavior of metallic glasses.},
doi = {10.1038/s41524-018-0097-4},
journal = {npj Computational Materials},
number = 1,
volume = 4,
place = {United Kingdom},
year = {2018},
month = {7}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1038/s41524-018-0097-4
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Cited by: 7 works
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Figures / Tables:

Table 1 Table 1: Classification of various polyhedra consisted in metallic glasses
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Works referenced in this record:

A new order for metallic glasses
journal, January 2006

Medium-range structure and glass forming ability in Zr–Cu–Al bulk metallic glasses
journal, May 2016

Tuning order in disorder
journal, May 2015

Analysis of granular flow in a pebble-bed nuclear reactor
journal, August 2006

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

Effect of local structures and atomic packing on glass forming ability in CuxZr100−x metallic glasses
journal, January 2010

  • Peng, H. L.; Li, M. Z.; Wang, W. H.
  • Applied Physics Letters, Vol. 96, Issue 2
  • DOI: 10.1063/1.3282800

Mapping the Magic Numbers in Binary Lennard-Jones Clusters
journal, August 2005

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

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

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

Nanoscale Structure and Structural Relaxation in Zr 50 Cu 45 Al 5 Bulk Metallic Glass
journal, May 2012

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

Unveiling atomic-scale features of inherent heterogeneity in metallic glass by molecular dynamics simulations
journal, June 2016

Metallic Liquids and Glasses: Atomic Order and Global Packing
journal, October 2010

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

Dynamics of viscoplastic deformation in amorphous solids
journal, June 1998

A brief overview of bulk metallic glasses
journal, September 2011

Roles of minor additions in formation and properties of bulk metallic glasses
journal, May 2007

Complex alloy structures regarded as sphere packings. I. Definitions and basic principles
journal, March 1958

Structural heterogeneity and medium-range order in Zr x Cu 100 − x metallic glasses
journal, November 2009

A predictive structural model for bulk metallic glasses
journal, September 2015

  • Laws, K. J.; Miracle, D. B.; Ferry, M.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9123

Inhomogeneous flow and fracture of glassy materials
journal, June 2009

  • Furukawa, Akira; Tanaka, Hajime
  • Nature Materials, Vol. 8, Issue 7
  • DOI: 10.1038/nmat2468

How can a minor element added to a binary amorphous alloy simultaneously improve the plasticity and glass-forming ability?
journal, October 2013

The influence of efficient atomic packing on the constitution of metallic glasses
journal, July 2003

Correlating local structure with inhomogeneous elastic deformation in a metallic glass
journal, September 2012

  • Ding, J.; Cheng, Y. Q.; Ma, E.
  • Applied Physics Letters, Vol. 101, Issue 12
  • DOI: 10.1063/1.4754121

Nosé–Hoover chains: The canonical ensemble via continuous dynamics
journal, August 1992

  • Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark
  • The Journal of Chemical Physics, Vol. 97, Issue 4
  • DOI: 10.1063/1.463940

A structural model for metallic glasses
journal, September 2004

Structural Signature of Plastic Deformation in Metallic Glasses
journal, March 2011

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

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

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

Characterization of Nanoscale Mechanical Heterogeneity in a Metallic Glass by Dynamic Force Microscopy
journal, March 2011

Polymorphic transitions in single crystals: A new molecular dynamics method
journal, December 1981

  • Parrinello, M.; Rahman, A.
  • Journal of Applied Physics, Vol. 52, Issue 12
  • DOI: 10.1063/1.328693

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

Geometry of the Structure of Monatomic Liquids
journal, January 1960

Spatial correlation of elastic heterogeneity tunes the deformation behavior of metallic glasses
journal, April 2018

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009

Local elastic properties of a metallic glass
journal, May 2011

  • Wagner, Hannes; Bedorf, Dennis; Küchemann, Stefan
  • Nature Materials, Vol. 10, Issue 6
  • DOI: 10.1038/nmat3024

Atomic packing in Fe-based metallic glasses
journal, January 2016

Order, frustration, and defects in liquids and glasses
journal, November 1983

Correlation between Viscoelastic Moduli and Atomic Rearrangements in Metallic Glasses
journal, September 2016

  • Yu, Hai-Bin; Richert, Ranko; Samwer, Konrad
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 19
  • DOI: 10.1021/acs.jpclett.6b01738

Correlation between Dynamic Heterogeneity and Medium-Range Order in Two-Dimensional Glass-Forming Liquids
journal, November 2007

Atomistic basis for the plastic yield criterion of metallic glass
journal, June 2003

  • Schuh, Christopher A.; Lund, Alan C.
  • Nature Materials, Vol. 2, Issue 7
  • DOI: 10.1038/nmat918

Theory of Shear Banding in Metallic Glasses and Molecular Dynamics Calculations
journal, January 2007

Universal structural parameter to quantitatively predict metallic glass properties
journal, December 2016

  • Ding, Jun; Cheng, Yong-Qiang; Sheng, Howard
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms13733

Irreversible reorganization in a supercooled liquid originates from localized soft modes
journal, July 2008

  • Widmer-Cooper, Asaph; Perry, Heidi; Harrowell, Peter
  • Nature Physics, Vol. 4, Issue 9
  • DOI: 10.1038/nphys1025

Efficient local atomic packing in metallic glasses and its correlation with glass-forming ability
journal, July 2009

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

Soft spots and their structural signature in a metallic glass
journal, September 2014

  • Ding, Jun; Patinet, Sylvain; Falk, Michael L.
  • Proceedings of the National Academy of Sciences, Vol. 111, Issue 39
  • DOI: 10.1073/pnas.1412095111

Intrinsic correlation between β-relaxation and spatial heterogeneity in a metallic glass
journal, May 2016

  • Zhu, F.; Nguyen, H. K.; Song, S. X.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms11516
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    Works referencing / citing this record:

    Heterogeneous structural changes correlated to local atomic order in thermal rejuvenation process of Cu-Zr metallic glass
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    Deconstructing electrode pore network to learn transport distortion
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    Precursors to plastic failure in a numerical simulation of CuZr metallic glass
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    • Sepulveda-Macias, Matias; Gutierrez, Gonzalo; Lund, Fernando
    • Journal of Physics: Condensed Matter, Vol. 32, Issue 17
    • DOI: 10.1088/1361-648x/ab6b8e

    Normal stress effect on plastic yielding of notched metallic glass: a finite element simulation study
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      Fig. 6 (p. 8)figure
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