An ordinary state-based peridynamic model for the fracture of zigzag graphene sheets

Xuefeng Liu, Xiaoqiao He, Jinbao Wang, Ligang Sun, Erkan Oterkus

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

This study develops an ordinary state-based peridynamic coarse-graining (OSPD-CG) model for the investigation of fracture in single-layer graphene sheets (SLGS), in which the peridynamic (PD) parameters are derived through combining the PD model and molecular dynamics (MD) simulations from the fully atomistic system via energy conservation. The fracture failure of pre-cracked SLGS under uniaxial tension is studied using the proposed PD model. And the PD simulation results agree well with those from MD simulations, including the stress–strain relations, the crack propagation patterns and the average crack propagation velocities. The interaction effect between cracks located at the centre and the edge on the crack propagation of the pre-cracked SLGS is discussed in detail. This work shows that the proposed PD model is much more efficient than the MD simulations and, thus, indicates that the PD-based method is applicable to study larger nanoscale systems.
LanguageEnglish
Article number20180019
Number of pages21
JournalProceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume474
Issue number2217
DOIs
Publication statusPublished - 26 Sep 2018

Fingerprint

Zigzag
Graphene
graphene
Crack Propagation
crack propagation
Molecular Dynamics Simulation
Molecular dynamics
Crack propagation
molecular dynamics
Computer simulation
simulation
Coarse-graining
Interaction Effects
propagation velocity
Energy Conservation
energy conservation
dynamic models
Model
Energy conservation
Crack

Keywords

  • ordinary state-based peridynamics
  • coarse-graining
  • molecular dynamics
  • crack propagation
  • graphene

Cite this

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title = "An ordinary state-based peridynamic model for the fracture of zigzag graphene sheets",
abstract = "This study develops an ordinary state-based peridynamic coarse-graining (OSPD-CG) model for the investigation of fracture in single-layer graphene sheets (SLGS), in which the peridynamic (PD) parameters are derived through combining the PD model and molecular dynamics (MD) simulations from the fully atomistic system via energy conservation. The fracture failure of pre-cracked SLGS under uniaxial tension is studied using the proposed PD model. And the PD simulation results agree well with those from MD simulations, including the stress–strain relations, the crack propagation patterns and the average crack propagation velocities. The interaction effect between cracks located at the centre and the edge on the crack propagation of the pre-cracked SLGS is discussed in detail. This work shows that the proposed PD model is much more efficient than the MD simulations and, thus, indicates that the PD-based method is applicable to study larger nanoscale systems.",
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An ordinary state-based peridynamic model for the fracture of zigzag graphene sheets. / Liu, Xuefeng ; He, Xiaoqiao; Wang, Jinbao; Sun, Ligang; Oterkus, Erkan.

In: Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 474, No. 2217, 20180019, 26.09.2018.

Research output: Contribution to journalArticle

TY - JOUR

T1 - An ordinary state-based peridynamic model for the fracture of zigzag graphene sheets

AU - Liu, Xuefeng

AU - He, Xiaoqiao

AU - Wang, Jinbao

AU - Sun, Ligang

AU - Oterkus, Erkan

PY - 2018/9/26

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N2 - This study develops an ordinary state-based peridynamic coarse-graining (OSPD-CG) model for the investigation of fracture in single-layer graphene sheets (SLGS), in which the peridynamic (PD) parameters are derived through combining the PD model and molecular dynamics (MD) simulations from the fully atomistic system via energy conservation. The fracture failure of pre-cracked SLGS under uniaxial tension is studied using the proposed PD model. And the PD simulation results agree well with those from MD simulations, including the stress–strain relations, the crack propagation patterns and the average crack propagation velocities. The interaction effect between cracks located at the centre and the edge on the crack propagation of the pre-cracked SLGS is discussed in detail. This work shows that the proposed PD model is much more efficient than the MD simulations and, thus, indicates that the PD-based method is applicable to study larger nanoscale systems.

AB - This study develops an ordinary state-based peridynamic coarse-graining (OSPD-CG) model for the investigation of fracture in single-layer graphene sheets (SLGS), in which the peridynamic (PD) parameters are derived through combining the PD model and molecular dynamics (MD) simulations from the fully atomistic system via energy conservation. The fracture failure of pre-cracked SLGS under uniaxial tension is studied using the proposed PD model. And the PD simulation results agree well with those from MD simulations, including the stress–strain relations, the crack propagation patterns and the average crack propagation velocities. The interaction effect between cracks located at the centre and the edge on the crack propagation of the pre-cracked SLGS is discussed in detail. This work shows that the proposed PD model is much more efficient than the MD simulations and, thus, indicates that the PD-based method is applicable to study larger nanoscale systems.

KW - ordinary state-based peridynamics

KW - coarse-graining

KW - molecular dynamics

KW - crack propagation

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