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 »
- Authors:
- 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.
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
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.
@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}
}
https://doi.org/10.1038/s41524-018-0097-4
Web of Science
Figures / Tables:

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