Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis

Babak Bagheri; Maryam Zarghami Dehaghani; Mohammad Esmaeili Safa; Payam Zarrintaj; Amin Hamed Mashhadzadeh; Mohammad Reza Ganjali; Mohammad Reza Saeb

doi:10.1016/j.jmgm.2021.107899

Fracture fingerprint of polycrystalline C₃N nanosheets: Theoretical basis

J Mol Graph Model. 2021 Jul:106:107899. doi: 10.1016/j.jmgm.2021.107899. Epub 2021 Mar 21.

Authors

Babak Bagheri¹, Maryam Zarghami Dehaghani², Mohammad Esmaeili Safa³, Payam Zarrintaj⁴, Amin Hamed Mashhadzadeh⁵, Mohammad Reza Ganjali⁶, Mohammad Reza Saeb⁷

Affiliations

¹ Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Republic of Korea.
² School of Chemical Engineering, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran.
³ Department of Mechanical Engineering, Faculty of Engineering and Technology, University of Mazandaran, Babolsar, Iran.
⁴ School of Chemical Engineering, Oklahoma State University, 420 Engineering North, Stillwater, OK, 74078, United States.
⁵ Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran. Electronic address: amin.hamed.m@gmail.com.
⁶ Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran; Biosensor Research Center, Endocrinology and Metabolism Molecular-Cellular Sciences Institute, Tehran University of Medical Sciences, Tehran, Iran.
⁷ Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran. Electronic address: mrsaeb2008@gmail.com.

PMID: 33857891
DOI: 10.1016/j.jmgm.2021.107899

Abstract

Polycrystalline carbon nanosheets are composed of several randomly rotated monocrystalline regions facing each other in grain boundaries-the cause of stress concentration-that affects the mechanics of 2D carbon nanostructures. They have been widely used in different fields, particularly in electronic devices. Herein, heterogeneous graphitic carbon nitride (C₃N) was considered as typical of polycrystalline carbon nanosheets for modelling its fracture behavior. The number of grains with random configuration, temperature, and crack length were systematically changed to track the mode and the intensity of failure of model nanosheets. Molecular dynamics simulations predictions unraveled the interatomic interaction in the C-C and C-N bonds. An increase in the number of grain boundaries from 3 to 25 as well as the length of crack led to more than 70% fall in the Young's modulus of polycrystalline carbon platelets. Stress intensity factor decreased against temperature, but increased by crack length enlargement demonstrating higher fracture toughness of small cracks. This theoretical approach can be generalized to capture the unique fracture fingerprint of polycrystalline carbon structures of different types.

Keywords: Carbon nanosheet; Crack propagation; Fracture toughness; Polycrystalline.

MeSH terms

Carbon
Elastic Modulus
Molecular Dynamics Simulation*
Nanostructures*
Stress, Mechanical

Substances

Carbon