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    The effect of grain-size on fracture of polycrystalline silicon carbide: A multiscale analysis using a molecular dynamics-peridynamics framework

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    Name:
    PD-MD-SiC-MSMP-final-CMS.pdf
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    1.814Mb
    Format:
    PDF
    Description:
    Final Accepted Manuscript
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    Author
    Gur, Sourav
    Sadat, Mohammad Rafat cc
    Frantziskonis, George N.
    Bringuier, Stefan
    Zhang, Lianyang
    Muralidharan, Krishna
    Affiliation
    Univ Arizona, Civil Engn & Engn Mech
    Univ Arizona, Mat Sci & Engn
    Univ Arizona, Lunar & Planetary Labs
    Issue Date
    2019-03
    Keywords
    3C-SiC
    Grain boundaries
    Polycrystalline
    Molecular dynamics
    Peridynamics
    Multiscale modeling
    
    Metadata
    Show full item record
    Publisher
    ELSEVIER SCIENCE BV
    Citation
    Gur, S., Sadat, M. R., Frantziskonis, G. N., Bringuier, S., Zhang, L., & Muralidharan, K. (2019). The effect of grain-size on fracture of polycrystalline silicon carbide: A multiscale analysis using a molecular dynamics-peridynamics framework. Computational Materials Science, 159, 341-348.
    Journal
    COMPUTATIONAL MATERIALS SCIENCE
    Rights
    © 2018 Elsevier B.V. All rights reserved.
    Collection Information
    This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.
    Abstract
    A robust atomistic to mesoscale computational multiscale/multiphysics modeling framework that explicitly takes into account atomic-scale descriptions of grain-boundaries, is implemented to examine the interplay between grain-size and fracture of polycrystalline cubic silicon carbide (3C-SiC). A salient feature of the developed framework is the establishment of scale-parity between the chosen atomistic and the mesoscale methods namely molecular dynamics (MD) and peridynamics (PD) respectively, which enables the ability to model the effect of the underlying microstructure as well as obtain relevant new insights into the role of grain-size on the ensuing mechanical response of 3C-SiC. Material properties such as elastic modulus, and fracture toughness of single crystals and bicrystals of various orientations are obtained from MD simulations, and using appropriate statistical analysis, MD derived properties are interfaced with PD simulations, resulting in mesoscale simulations that accurately predict the role of grain-size on failure strength, fracture energy, elastic modulus, fracture toughness, and tensile toughness of polycrystalline 3C-SiC. In particular, it is seen that the fracture strength follows a Hall-Petch law with respect to grain-size variations, while mode-I fracture toughness increases with increasing grain-size, consistent with available literature on brittle fracture of polycrystalline materials. Equally importantly, the developed MD-PD multiscale/multiphysics framework represents an important step towards developing materials modeling paradigms that can provide a comprehensive and predictive description of the microstructureproperty-performance interplay in solid-state materials.
    Note
    24 month embargo; published online: 22 December 2018.
    ISSN
    09270256
    DOI
    10.1016/j.commatsci.2018.12.038
    Version
    Final accepted manuscript
    Additional Links
    https://linkinghub.elsevier.com/retrieve/pii/S0927025618308176
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.commatsci.2018.12.038
    Scopus Count
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    UA Faculty Publications

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