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

doi:10.3390/cryst11111355

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 journal › Article › peer-review

7 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	1355
Journal	Crystals
Volume	11
Issue number	11
DOIs	https://doi.org/10.3390/cryst11111355
State	Published - Nov 8 2021
Externally published	Yes

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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10.3390/cryst11111355

Cite this

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

abstract = "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{\textquoteright}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.",

author = "Alahmed, {Ishaq I.} and Altanany, {Sameh M.} and Ismail Abdulazeez and Hassan Shoaib and Alsayoud, {Abduljabar Q.} and Adel Abbout and Qing Peng",

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.",

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AU - Alahmed, Ishaq I.

AU - Altanany, Sameh M.

AU - Abdulazeez, Ismail

AU - Shoaib, Hassan

AU - Alsayoud, Abduljabar Q.

AU - Abbout, Adel

AU - Peng, Qing

N1 - 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.

PY - 2021/11/8

Y1 - 2021/11/8

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10754/673371

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DO - 10.3390/cryst11111355

M3 - Article

SN - 2073-4352

VL - 11

SP - 1355

JO - Crystals

JF - Crystals

IS - 11

ER -

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

Abstract

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