Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets
Zarghami Dehaghani, Maryam
Sajadi, S. Mohammad
Esmaeili Safa, Mohammad
Hamed Mashhadzadeh, Amin
Saeb, Mohammad Reza
AffiliationMining and Geological Engineering Department, The University of Arizona
Molecular dynamics simulation, temperature effect
Polycrystalline SiC sheet
MetadataShow full item record
CitationMolaei, F., Zarghami Dehaghani, M., Salmankhani, A., Fooladpanjeh, S., Sajadi, S. M., Esmaeili Safa, M., Abida, O., Habibzadeh, S., Hamed Mashhadzadeh, A., & Saeb, M. R. (2021). Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets. Computational Materials Science, 200.
JournalComputational Materials Science
Rights© 2021 Elsevier B.V. All rights reserved.
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AbstractGraphene-like nanosheets are the key elements of advanced materials and systems. The mechanical behavior of the structurally perfect 2D nanostructures is well documented, but that of polycrystalline ones is less understood. Herein, we applied molecular dynamics simulation (MDS) to take the fracture fingerprint of polycrystalline SiC nanosheets (PSiCNS), where monocrystalline SiC nanosheets (MSiCNS) was the reference nanosheet. The mechanical responses of defect-free and defective MSiCNS and PSiCNS having regular cracks and circular-shaped notches were captured as a function of temperature (100–1200 K), such that elevated temperatures were unconditionally deteriorative to the properties. Moreover, larger cracks and notches more severely decreased the strength of PSiCNS, e.g. Young's modulus dropped to ca. 41% by the crack enlargement. The temperature rise similarly deteriorated the failure stress and Young's modulus of PSiCNS. However, the stress intensity factor increased by the enlargement of the crack length but decreased against temperature. We believe that the findings of the present study can shed some light on designing mechanically stable nanostructures for on-demand working conditions. © 2021 Elsevier B.V.
Note24 month embargo; available online 19 August 2021
VersionFinal accepted manuscript