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dc.contributor.authorHinkle, Adam
dc.contributor.authorRycroft, Christopher
dc.contributor.authorShields, Michael
dc.contributor.authorFalk, Michael
dc.date.accessioned2019-09-06T14:40:21Z
dc.date.issued2017-05-05
dc.identifier.citationHinkle, Adam R., Chris H. Rycroft, Michael D. Shields, and Michael L. Falk. 2017. Coarse Graining Atomistic Simulations of Plastically Deforming Amorphous Solids. Physical Review E 95: 053001.en_US
dc.identifier.issn2470-0045en_US
dc.identifier.issn2470-0053en_US
dc.identifier.urihttp://nrs.harvard.edu/urn-3:HUL.InstRepos:41292901*
dc.description.abstractThe 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.en_US
dc.description.sponsorshipEngineering and Applied Sciencesen_US
dc.language.isoen_USen_US
dc.publisherAmerican Physical Society (APS)en_US
dash.licenseLAA
dc.titleCoarse Graining Atomistic Simulations of Plastically Deforming Amorphous Solidsen_US
dc.typeJournal Articleen_US
dc.description.versionVersion of Recorden_US
dc.relation.journalPhysical Review Een_US
dash.depositing.authorRycroft, Christopher
dc.date.available2019-09-06T14:40:21Z
dash.workflow.commentsFAR2017en_US
dash.funder.nameNational Science Foundationen_US
dash.funder.nameNSF IGERT Fellowshipen_US
dash.funder.awardDMR-1408685en_US
dash.funder.awardDMR-1107838en_US
dash.funder.awardDMR-1409560en_US
dash.funder.award0801471en_US
dc.identifier.doi10.1103/physreve.95.053001
dc.source.journalPhys. Rev. E
dash.source.volume95;5
dash.contributor.affiliatedFalk, Michael
dash.contributor.affiliatedRycroft, Christopher


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