November 03 (Friday)
CAE 및 응용역학부문 포스터
Poster,
3층 로비,
14:10~15:00
  • Chair :
  •  강건욱(연세대), 강남우(KAIST), 김남근(인천대), 손동우(한국해양대)
Fr16C-43
14:10~15:00
구조적 결함이 질화붕소 나노튜브의 기계적 물성에 미치는 영향에 관한 분자동역학 전산모사
이경민, 최서연, 양승화(중앙대학교)
In this study, the effect of the TSW (Thrower-Stone-Wales) defects on the mechanical properties of BNNT (Boron Nitride Nanotube) is studied by molecular dynamics simulation using the three different potential models of Dreiding, Tersoff and Reaxx forcefields. To compare the effect of the TSW defect, pristine 5TSW, and 10TSW defected BNNTs are constructed. Assuming that the equivalent continuum structure of BNNT structure is a solid cylinder, the transversely isotropic elastic moduli of each BNNT are determined from tensile, shear, and expansion tests via ensemble simulations. As a result, it is found that the Dreiding forcefield does not describe the degradation of the BNNT by TSW defects while the reactive forcefields of Tersoff and Reaxx forcefield predict a clear degradation in elastic modulus of BNNT.
Keywords : Molecular Dynamics Simulation(분자동역학), Boron Nitride Nanotube(질화붕소 나노튜브), Thrower-Stone-Wales defect(TSW 결함), Modulus of elasticity(탄성계수)
Paper : Fr16C-43.pdf

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