The Crack Angle of 60° Is the Most Vulnerable Crack Front in Graphene According to MD Simulations

Ishaq I. Alahmed, Sameh M. Altanany, Ismail Abdulazeez, Hassan Shoaib, Abduljabar Q. Alsayoud, Adel Abbout, Qing Peng

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


Graphene is a type of 2D material with unique properties and promising applications. Fracture toughness and the tensile strength of a material with cracks are the most important parameters, as micro-cracks are inevitable in the real world. In this paper, we investigated the mechanical properties of triangular-cracked single-layer graphene via molecular dynamics (MD) simulations. The effect of the crack angle, size, temperature, and strain rate on the Young’s modulus, tensile strength, fracture toughness, and fracture strain were examined. We demonstrated that the most vulnerable triangle crack front angle is about 60°. A monitored increase in the crack angle under constant simulation conditions resulted in an enhancement of the mechanical properties. Minor effects on the mechanical properties were obtained under a constant crack shape, constant crack size, and various system sizes. Moreover, the linear elastic characteristics, including fracture toughness, were found to be remarkably influenced by the strain rate variations.
Original languageEnglish (US)
Pages (from-to)1355
Issue number11
StatePublished - Nov 8 2021
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2021-11-15
Acknowledgements: This research used the resources of the Supercomputing Laboratory at King Abdullah University of Science Technology (KAUST) in Thuwal, Saudi Arabia.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Inorganic Chemistry
  • General Materials Science
  • General Chemical Engineering


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