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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. doi: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. doi: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
DOI: 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 referencing / citing this record:

    Heterogeneous structural changes correlated to local atomic order in thermal rejuvenation process of Cu-Zr metallic glass
    journal, June 2019

    Deconstructing electrode pore network to learn transport distortion
    journal, December 2019

    • Mistry, Aashutosh; Mukherjee, Partha P.
    • Physics of Fluids, Vol. 31, Issue 12
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    Precursors to plastic failure in a numerical simulation of CuZr metallic glass
    journal, January 2020

    • 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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      Figures / Tables found in this record:

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      Fig. 1 (p. 4)figure
      Fig. 2 (p. 5)figure
      Fig. 3 (p. 6)figure
      Fig. 4 (p. 7)figure
      Fig. 5 (p. 7)figure
      Fig. 6 (p. 8)figure
      Table 2 (p. 8)table
      Fig. 7 (p. 9)figure
      Fig. 8 (p. 10)figure
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      Fig. 10 (p. 11)figure
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