The effect of grain-size on fracture of polycrystalline silicon carbide: A multiscale analysis using a molecular dynamics-peridynamics framework
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PD-MD-SiC-MSMP-final-CMS.pdf
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Final Accepted Manuscript
Author
Gur, SouravSadat, Mohammad Rafat

Frantziskonis, George N.
Bringuier, Stefan
Zhang, Lianyang
Muralidharan, Krishna
Affiliation
Univ Arizona, Civil Engn & Engn MechUniv Arizona, Mat Sci & Engn
Univ Arizona, Lunar & Planetary Labs
Issue Date
2019-03
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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 SCIENCERights
© 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
09270256Version
Final accepted manuscriptAdditional Links
https://linkinghub.elsevier.com/retrieve/pii/S0927025618308176ae974a485f413a2113503eed53cd6c53
10.1016/j.commatsci.2018.12.038