Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets
Molaei F. Zarghami Dehaghani M. Salmankhani A. Fooladpanjeh S. Sajadi S.M. Esmaeili Safa M. Abida O. Habibzadeh S. Hamed Mashhadzadeh A. Saeb M.R.
December 2021Elsevier B.V.
Computational Materials Science
2021#200
Graphene-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. Youngs modulus dropped to ca. 41% by the crack enlargement. The temperature rise similarly deteriorated the failure stress and Youngs 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.
Fracture fingerprint , Mechanical properties , Molecular dynamics simulation, temperature effect , Polycrystalline SiC sheet
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Mining and Geological Engineering Department, The University of Arizona, Arizona, United States
Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran
Faculty of Mechanical Engineering, K.N. Toosi University of Technology, Tehran, Iran
Department of Mechanical Engineering, Shahrood Branch, Islamic Azad University, Shahrood, Iran
Department of Nutrition, Cihan University-Erbil, Kurdistan Region, Iraq
Department of Phytochemistry, SRC, Soran University, KRG, Iraq
Department of Mechanical Engineering, Faculty of Engineering and Technology, University of Mazandaran, Babolsar, Iran
College of Engineering and Technology, American University of the Middle East, Kuwait
Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran
Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, 010000, Kazakhstan
Department of Polymer Technology, Faculty of Chemistry, Gdańsk University of Technology, G. Narutowicza 11/12 80-233, Gdańsk, Poland
Mining and Geological Engineering Department
Center of Excellence in Electrochemistry
Faculty of Mechanical Engineering
Department of Mechanical Engineering
Department of Nutrition
Department of Phytochemistry
Department of Mechanical Engineering
College of Engineering and Technology
Department of Chemical Engineering
Mechanical and Aerospace Engineering
Department of Polymer Technology
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