Energy consistent modified molecular structural mechanics model for the determination of the elastic properties of single wall carbon nanotubes

Eberhardt, Oliver; Wallmersperger, Thomas

doi:10.1016/j.carbon.2015.07.092

Cited by 22 publications

(14 citation statements)

References 25 publications

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“…To vary the diameter of the individual CNTs, we use a Gaussian distribution with the expected nanotube diameter of d CNT ≈ 10 Å. In order to have CNTs with the required diameter, armchair nanotubes of (n, m) = (7,7) type and zigzag nanotubes of (n, m) = (13,0) type have to be chosen [14]. These values n, m are part of the chirality vector which describes the virtual direction in which a graphene layer is rolled up to a nanotube; for more details, see, e.g., Dresselhaus et al [27].…”

Section: Modeling Of the Cnt Bundlementioning

confidence: 99%

“…Li and Chou [13] started using a molecular structural mechanics (MSM) approach to describe the mechanical properties of single wall carbon nanotubes. Eberhardt and Wallmersperger [14] extended this approach and created a model which is energetically consistent with its underlying chemical force field. In the next step of their work, the second-generation reactive bond-order (REBO) potential was integrated into the MSM approach [15].…”

Section: Introductionmentioning

confidence: 99%

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Numerical simulation of the mechanical behavior of a carbon nanotube bundle

2020

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Due to their outstanding mechanical properties, carbon nanotubes (CNTs) are very promising materials for further applications in the field of lightweight construction. Carbon nanotube fibers, whose structure consists of a multitude of load-bearing carbon nanotube bundles interconnected by threads, are an excellent possibility to utilize these properties as engineering material. In the present research, a new method for the prediction of the mechanical properties of carbon nanotube bundles is presented. Within this, the complex structure is transformed into a simplified model based on suitable assumptions. Several parameters of the bundle are taken into account such as different types of nanotubes and various nanotube lengths. The model is applied to different configurations of carbon nanotube bundles by using a molecular mechanics approach. The interactions between the nanotubes are investigated by analyzing the Lennard–Jones potential in a virtual tensile loading test. For different configurations, the resulting forces and stresses are obtained. The results give a clear insight into the influencing parameters and demonstrate their effect on the mechanical behavior. In conclusion, the present approach is an excellent method to analyze the mechanical behavior of CNT bundles.

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Section: Modeling Of the Cnt Bundlementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Numerical simulation of the mechanical behavior of a carbon nanotube bundle

2020

Self Cite

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Section: Introductionmentioning

confidence: 99%

“…The elastic constant of the carbon nanotube is mostly calculated by the elastic beam model, and the experimental method is mainly obtained by the deformation of the carbon nanotube under the axial load. [5][6][7][8] Theoretically, the elastic modulus of carbon nanotubes was predicted by Overney et al [9] In recent years, molecular structural mechanics has been widely used. Zhu and Wang [10] used a molecular structure mechanics method to study the influence of environmental temperature on the elastic properties of carbon nanotubes, and obtained the elastic modulus.…”

Section: Introductionmentioning

confidence: 99%

Environment and strain energy related micromechanics analysis for properties of carbon nanotubes

Gao

Bian

2018

Z Angew Math Mech

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In the present study, a theoretical prediction of the effect of thermal environment on elastic properties of single‐walled carbon nanotubes (SWCNTs) is reported, and a molecular structural mechanics model is proposed in which the covalent bonds are traded as a truss. The influences of the temperature and the coefficient of thermal expansion (CTE) on Young's modulus and shear modulus of both armchair and zigzag SWCNTs are investigated. When CTE is 7.1×10−6K−1 and remains constant, the surface Young's modulus and the normal Young's modulus are reduced, respectively, as compared with the normal temperature. With the change of CTE, its effect on the elastic constant is far greater than the temperature effect itself. According to the principle of elastic theory, a temperature‐dependent continuum shell model of strain energy is also established. The strain energy of single‐walled carbon nanotubes decreases with the increase of the temperature.

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“…Schematic of beam and spring elements (colour figure online) Concentric a C-BN-C TWNT and b BN-C-BN TWNTnanotubes like their Poisson's ratio, a modified version of the model should be utilized. One of such modified versions of the model can be found in[51].…”

mentioning

confidence: 99%

Finite element investigation of the elastic modulus of concentric boron nitride and carbon multi-walled nanotubes

Rouhi

Nikkar

Ansari

2018

J Braz. Soc. Mech. Sci. Eng.

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The finite element method is used here to study the elastic properties of concentric boron nitride and carbon multi-walled nanotubes. Beam and spring elements are, respectively, employed to model the covalent bonds between atoms and nonbonding van der Waals interactions between atoms located on different walls. The double-walled and triple-walled nanotubes with different arrangements of boron nitride and carbon nanotubes are considered. It is shown that the elastic modulus of the concentric multi-walled BN and C nanotubes increases by increasing the ratio of nanotube length to its diameter (aspect ratio). In addition, the effect of aspect ratio on the elastic modulus of the armchair nanotubes is larger than that on the elastic modulus of the armchair nanotubes. Comparing the elastic modulus of the double-walled and triple-walled nanotubes, it is observed that the effect of number of walls on the elastic modulus of the concentric boron nitride and carbon multi-walled nanotube is negligible.

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Energy consistent modified molecular structural mechanics model for the determination of the elastic properties of single wall carbon nanotubes

Cited by 22 publications

References 25 publications

Numerical simulation of the mechanical behavior of a carbon nanotube bundle

Numerical simulation of the mechanical behavior of a carbon nanotube bundle

Environment and strain energy related micromechanics analysis for properties of carbon nanotubes

Finite element investigation of the elastic modulus of concentric boron nitride and carbon multi-walled nanotubes

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