Transactions of the Korean Society of Mechanical Engineers A (대한기계학회논문집A)

The Korean Society of Mechanical Engineers (대한기계학회)
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Mode III Fracture Toughness of Single Layer Graphene Sheet Using Molecular Mechanics

분자역학을 사용한 단층 그래핀 시트의 모드 III 파괴인성

  • 웬민키 (울산대학교 기계공학부) ;
  • 염영진 (울산대학교 기계공학부)
  • Received : 2013.07.25
  • Accepted : 2013.12.02
  • Published : 2014.02.01
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Abstract

An atomistic-based finite bond element model for predicting the tearing mode (mode III) fracture of a single-layer graphene sheet (SLGS) is developed. The model uses the modified Morse potential for predicting the maximum strain relationship of graphene sheets. The mode III fracture of graphene under out-of-plane shear loading is investigated with extensive molecular mechanics simulations. Molecular mechanics is used for describing the displacements of atoms in the area near a crack tip, and linear elastic fracture mechanics is used outside this area. This work shows that the molecular mechanics method can provide a reliable and yet simple method for determining not only the shear properties of SLGS but also its mode III fracture toughness in the armchair and the zigzag directions; the determined mode III fracture toughness values of SLGS are $0.86MPa{\sqrt{m}}$ and $0.93MPa{\sqrt{m}}$, respectively.

단층 그래핀 시트(Single layer graphene sheet, SLGS)의 찢어짐 모드(모드 III) 파괴 예측을 위한 원자 기반 미세결합요소모델이 개발되었다. 이 모델은 그래핀 시트의 최대 변형률 관계를 예측하기 위해 수정된 모스포텐셜을 사용한다. 면외 전단하중 조건에서 그래핀의 모드 III 파괴를 광범위한 분자역학(Molecular mechanics, MM) 시뮬레이션으로 조사하였다. 분자역학은 원자의 균열선단 근처 원자의 변위를 설명하기 위해 사용되었고, 선형탄성파괴역학은 이 영역 바깥의 영역을 설명하기 위해 사용되었다. 해석 결과 분자역학 방법이 SLGS의 전단 물성 계산뿐만 아니라 armchair 및 zigzag 방향 모드 III 파괴인성 연구에도 단순하면서도 신뢰할만하다는 것을 보여준다. SLGS 의 모드 III 파괴인성은 zigzag 방향에 대해 $0.86MPa{\sqrt{m}}$, armchair 방향에 대해 $0.93MPa{\sqrt{m}}$로 예측되었다.

Keywords

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