Mechanical property evaluation of single-walled carbon nanotubes by finite element modeling

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• 作者：Xiaoxing Lu¹ ; ^{luxx@ucla.edu} ; Zhong Hu ; ^{zhong.hu@sdstate.edu}
• 关键词：A. Single-walled carbon nanotubes (SWNTs) ; B. Mechanical properties ; C. Finite element analysis (FEA)
• 刊名：Composites Part B: Engineering
• 出版年：2012
• 出版时间：June, 2012
• 年：2012
• 卷：43
• 期：4
• 页码：1902-1913
• 全文大小：1306 K

文摘

Computational simulation for predicting mechanical properties of carbon nanotubes (CNTs) has been adopted as a powerful tool relative to the experimental difficulty. Based on molecular mechanics, an improved 3D finite element (FE) model for armchair, zigzag and chiral single-walled carbon nanotubes (SWNTs) has been developed. The bending stiffness of the graphene layer has been considered. The potentials associated with the atomic interactions within a SWNT were evaluated by the strain energies of beam elements which serve as structural substitutions of covalent bonds. The out-of-plane deformation of the bonds was distinguished from the in-plane deformation by considering an elliptical cross-section for the beam elements. The elastic stiffness of graphene has been studied and the rolling energy per atom has been calculated through the analysis of rolling a graphene sheet into a SWNT to validate the proposed FE model. The effects of diameters and helicity on Young¡¯s modulus and the shear modulus of SWNTs were investigated. The simulation results from this work are comparable to both experimental tests and theoretical studies from the literatures.