Coarse graining atomistic simulations of plastically deforming amorphous solids
Abstract
The primary mode of failure in disordered solids results from the formation and persistence of highly localized regions of large plastic strains known as shear bands. Continuum-level field theories capable of predicting this mechanical response rely upon an accurate representation of the initial and evolving states of the amorphous structure. We perform molecular dynamics simulations of a metallic glass and propose a methodology for coarse graining discrete, atomistic quantities, such as the potential energies of the elemental constituents. A strain criterion is established and used to distinguish the coarse-grained degrees-of-freedom inside the emerging shear band from those of the surrounding material. A signal-to-noise ratio provides a means of evaluating the strength of the signal of the shear band as a function of the coarse graining. Finally, we investigate the effect of different coarse graining length scales by comparing a two-dimensional, numerical implementation of the effective-temperature description in the shear transformation zone (STZ) theory with direct molecular dynamics simulations. These comparisons indicate the coarse graining length scale has a lower bound, above which there is a high level of agreement between the atomistics and the STZ theory, and below which the concept of effective temperature breaks down.
- Authors:
-
- Johns Hopkins Univ., Baltimore, MD (United States)
- Harvard Univ., Cambridge, MA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1525214
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review E
- Additional Journal Information:
- Journal Volume: 95; Journal Issue: 5; Journal ID: ISSN 2470-0045
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Hinkle, Adam R., Rycroft, Chris H., Shields, Michael D., and Falk, Michael L. Coarse graining atomistic simulations of plastically deforming amorphous solids. United States: N. p., 2017.
Web. doi:10.1103/PhysRevE.95.053001.
Hinkle, Adam R., Rycroft, Chris H., Shields, Michael D., & Falk, Michael L. Coarse graining atomistic simulations of plastically deforming amorphous solids. United States. https://doi.org/10.1103/PhysRevE.95.053001
Hinkle, Adam R., Rycroft, Chris H., Shields, Michael D., and Falk, Michael L. Fri .
"Coarse graining atomistic simulations of plastically deforming amorphous solids". United States. https://doi.org/10.1103/PhysRevE.95.053001. https://www.osti.gov/servlets/purl/1525214.
@article{osti_1525214,
title = {Coarse graining atomistic simulations of plastically deforming amorphous solids},
author = {Hinkle, Adam R. and Rycroft, Chris H. and Shields, Michael D. and Falk, Michael L.},
abstractNote = {The primary mode of failure in disordered solids results from the formation and persistence of highly localized regions of large plastic strains known as shear bands. Continuum-level field theories capable of predicting this mechanical response rely upon an accurate representation of the initial and evolving states of the amorphous structure. We perform molecular dynamics simulations of a metallic glass and propose a methodology for coarse graining discrete, atomistic quantities, such as the potential energies of the elemental constituents. A strain criterion is established and used to distinguish the coarse-grained degrees-of-freedom inside the emerging shear band from those of the surrounding material. A signal-to-noise ratio provides a means of evaluating the strength of the signal of the shear band as a function of the coarse graining. Finally, we investigate the effect of different coarse graining length scales by comparing a two-dimensional, numerical implementation of the effective-temperature description in the shear transformation zone (STZ) theory with direct molecular dynamics simulations. These comparisons indicate the coarse graining length scale has a lower bound, above which there is a high level of agreement between the atomistics and the STZ theory, and below which the concept of effective temperature breaks down.},
doi = {10.1103/PhysRevE.95.053001},
journal = {Physical Review E},
number = 5,
volume = 95,
place = {United States},
year = {Fri May 05 00:00:00 EDT 2017},
month = {Fri May 05 00:00:00 EDT 2017}
}
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Figures / Tables:
FIG. 1: Map (left column) of continuum points for a coarse-grained representation of the Cu atoms where c = 50 Å, defining the signal (orange) of the shear band and the background (blue). Histograms (right column) of the corresponding coarse-grained potential energies in the shear band and background. Configurations shownmore »
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