Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets

Fatemeh Molaei; Maryam Zarghami Dehaghani; Azam Salmankhani; Sasan Fooladpanjeh; S. Mohammad Sajadi; Mohammad Esmaeili Safa; Otman Abida; Sajjad Habibzadeh; Amin Hamed Mashhadzadeh; Mohammad Saeb

doi:10.1016/j.commatsci.2021.110770

Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets

Abstract

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. 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.

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Authors (10)

Fatemeh Molaei
- Mining and Geological Engineering Department, The University of Arizona, Arizona, USA
Maryam Zarghami Dehaghani Ms
- Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran
Azam Salmankhani
- Faculty of Mechanical Engineering, K.N. Toosi University of Technology, Tehran, Iran
Sasan Fooladpanjeh
- Department of Mechanical Engineering, Shahrood Branch, Islamic Azad University, Shahrood, Iran
S. Mohammad Sajadi
- Department of Nutrition, Cihan University-Erbil, Kurdistan Region, Iraq
Mohammad Esmaeili Safa
- Department of Mechanical Engineering, Faculty of Engineering and Technology, University of Mazandaran, Babolsar, Iran
Otman Abida
- College of Engineering and Technology, American University of the Middle East, Kuwait
Sajjad Habibzadeh
- Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran
Amin Hamed Mashhadzadeh
- Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan 010000, Kazakhstan
Mohammad Saeb dr inż.

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Keywords

POLYCRYSTALLINE SIC SHEETFRACTURE FINGERPRINTMECHANICAL PROPERTIESMOLECULAR DYNAMICS SIMULATION, TEMPERATURE EFFECT

Details

Category:: Articles
Type:: artykuły w czasopismach
Published in:: COMPUTATIONAL MATERIALS SCIENCE no. 200,
ISSN: 0927-0256
Language:: English
Publication year:: 2021
Bibliographic description:: Molaei F., Zarghami Dehaghani M., Salmankhani A., Fooladpanjeh S., Sajadi S. M., Esmaeili Safa M., Abida O., Habibzadeh S., Hamed Mashhadzadeh A., Saeb M.: Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets// COMPUTATIONAL MATERIALS SCIENCE -Vol. 200, (2021), s.110770-
DOI:: Digital Object Identifier (open in new tab) 10.1016/j.commatsci.2021.110770
Verified by:: Gdańsk University of Technology