Abstract <p>Defect engineering via parallel cracks has been proposed as a route to tailor the fracture response of graphene. However, atomistic fracture predictions can be strongly sensitive to the interatomic potential. Here, we quantify the effect of potential choice by revisiting H-passivated graphene containing two parallel cracks separated by a gap <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(W_\text {gap}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>W</mi> <mtext>gap</mtext> </msub> </math></EquationSource> </InlineEquation> loaded in tension along the armchair and zigzag directions. Molecular dynamics simulations are employed using the AIREBO potential, under the same geometry and loading protocol previously studied with ReaxFF, thereby enabling a direct comparison. Stress–strain responses, Young’s modulus, an effective mode-I stress intensity factor, and energy absorption are evaluated as functions of <InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(W_\text {gap}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>W</mi> <mtext>gap</mtext> </msub> </math></EquationSource> </InlineEquation>. Compared with ReaxFF, AIREBO predicts lower peak stresses and earlier catastrophic softening, leading to reduced post-peak deformation capacity and energy absorption. Ductility and energy absorption are shown to be highly potential-dependent, underscoring the need for careful potential selection in defect-engineered graphene fracture simulations.</p> Graphical abstract <p></p>

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Effect of interatomic potential choice on fracture modes of graphene with parallel cracks

  • Suyeong Jin,
  • Jung-Wuk Hong,
  • Alexandre F. Fonseca

摘要

Abstract

Defect engineering via parallel cracks has been proposed as a route to tailor the fracture response of graphene. However, atomistic fracture predictions can be strongly sensitive to the interatomic potential. Here, we quantify the effect of potential choice by revisiting H-passivated graphene containing two parallel cracks separated by a gap \(W_\text {gap}\) W gap loaded in tension along the armchair and zigzag directions. Molecular dynamics simulations are employed using the AIREBO potential, under the same geometry and loading protocol previously studied with ReaxFF, thereby enabling a direct comparison. Stress–strain responses, Young’s modulus, an effective mode-I stress intensity factor, and energy absorption are evaluated as functions of \(W_\text {gap}\) W gap . Compared with ReaxFF, AIREBO predicts lower peak stresses and earlier catastrophic softening, leading to reduced post-peak deformation capacity and energy absorption. Ductility and energy absorption are shown to be highly potential-dependent, underscoring the need for careful potential selection in defect-engineered graphene fracture simulations.

Graphical abstract