Dataset Information

Structure-property relationships from universal signatures of plasticity in disordered solids.

ABSTRACT: When deformed beyond their elastic limits, crystalline solids flow plastically via particle rearrangements localized around structural defects. Disordered solids also flow, but without obvious structural defects. We link structure to plasticity in disordered solids via a microscopic structural quantity, "softness," designed by machine learning to be maximally predictive of rearrangements. Experimental results and computations enabled us to measure the spatial correlations and strain response of softness, as well as two measures of plasticity: the size of rearrangements and the yield strain. All four quantities maintained remarkable commonality in their values for disordered packings of objects ranging from atoms to grains, spanning seven orders of magnitude in diameter and 13 orders of magnitude in elastic modulus. These commonalities link the spatial correlations and strain response of softness to rearrangement size and yield strain, respectively.

SUBMITTER: Cubuk ED

PROVIDER: S-EPMC6047528 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Structure-property relationships from universal signatures of plasticity in disordered solids.

Cubuk E D ED Ivancic R J S RJS Schoenholz S S SS Strickland D J DJ Basu A A Davidson Z S ZS Fontaine J J Hor J L JL Huang Y-R YR Jiang Y Y Keim N C NC Koshigan K D KD Lefever J A JA Liu T T Ma X-G XG Magagnosc D J DJ Morrow E E Ortiz C P CP Rieser J M JM Shavit A A Still T T Xu Y Y Zhang Y Y Nordstrom K N KN Arratia P E PE Carpick R W RW Durian D J DJ Fakhraai Z Z Jerolmack D J DJ Lee Daeyeon D Li Ju J Riggleman R R Turner K T KT Yodh A G AG Gianola D S DS Liu Andrea J AJ

Science (New York, N.Y.) 20171101 6366

When deformed beyond their elastic limits, crystalline solids flow plastically via particle rearrangements localized around structural defects. Disordered solids also flow, but without obvious structural defects. We link structure to plasticity in disordered solids via a microscopic structural quantity, "softness," designed by machine learning to be maximally predictive of rearrangements. Experimental results and computations enabled us to measure the spatial correlations and strain response of ...[more]

PMID: 29170231

Similar Datasets

Project description:Through the study of structure-property relationships using a combination of experimental and computational analyses, a number of phenoxazine derivatives have been developed as visible light absorbing, organic photoredox catalysts (PCs) with excited state reduction potentials rivaling those of highly reducing transition metal PCs. Time-dependent density functional theory (TD-DFT) computational modeling of the photoexcitation of N-aryl and core modified phenoxazines guided the design of PCs with absorption profiles in the visible regime. In accordance with our previous work with N, N-diaryl dihydrophenazines, characterization of noncore modified N-aryl phenoxazines in the excited state demonstrated that the nature of the N-aryl substituent dictates the ability of the PC to access a charge transfer excited state. However, our current analysis of core modified phenoxazines revealed that these molecules can access a different type of CT excited state which we posit involves a core substituent as the electron acceptor. Modification of the core of phenoxazine derivatives with electron-donating and electron-withdrawing substituents was used to alter triplet energies, excited state reduction potentials, and oxidation potentials of the phenoxazine derivatives. The catalytic activity of these molecules was explored using organocatalyzed atom transfer radical polymerization (O-ATRP) for the synthesis of poly(methyl methacrylate) (PMMA) using white light irradiation. All of the derivatives were determined to be suitable PCs for O-ATRP as indicated by a linear growth of polymer molecular weight as a function of monomer conversion and the ability to synthesize PMMA with moderate to low dispersity (dispersity less than or equal to 1.5) and initiator efficiencies typically greater than 70% at high conversions. However, only PCs that exhibit strong absorption of visible light and strong triplet excited state reduction potentials maintain control over the polymerization during the entire course of the reaction. The structure-property relationships established here will enable the application of these organic PCs for O-ATRP and other photoredox-catalyzed small molecule and polymer syntheses.

Dataset Information

Structure-property relationships from universal signatures of plasticity in disordered solids.

Publications

Structure-property relationships from universal signatures of plasticity in disordered solids.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets