J. Joseph¹, Y. C. Lu¹

CMC-Computers, Materials & Continua, Vol.37, No.1, pp. 39-57, 2013, DOI:10.3970/cmc.2013.037.039

Abstract Aligned carbon nanotubes structures are emerging new materials that have demonstrated superior mechanical, thermal, and electrical properties and have the huge potential for a wide range of applications. In contrast with traditional materials whose microstructures are relatively "fixed", the aligned carbon nanotube materials have highly "tunable" structures. Therefore, it is crucial to have a rational strategy to design and evaluate the architectures and geometric factors to help process the optimal nanotube materials. Astructural mechanics based computational modeling is used for designing the aligned carbon nanotubes structures. Part 1 of the papers presents the theory of the computational method as well… More >

C.J. Huang¹, T.Y. Hung¹, K.N. Chiang²

CMC-Computers, Materials & Continua, Vol.36, No.2, pp. 99-133, 2013, DOI:10.3970/cmc.2013.036.099

Abstract The development in the field of nanotechnology has prompted numerous researchers to develop various simulation methods for determining the material properties of nanoscale structures. However, these methods are restricted by the speed limitation of the central processing unit (CPU), which cannot estimate larger-scale nanoscale models within an acceptable time. Thus, decreasing the CPU processing time and retaining the estimation accuracy of physical properties of nanoscale structures have become critical issues. Accordingly, this study aims to decrease the CPU processing time and complexity of large nanoscale models by utilizing, atomistic-continuum mechanics (ACM) to build an equivalent model of carbon nanotubes (CNTs).… More >

P. Zhao¹, G. Shi^1,2

CMC-Computers, Materials & Continua, Vol.22, No.2, pp. 147-168, 2011, DOI:10.3970/cmc.2011.022.147

Abstract The Poisson ratio is a very important mechanical parameter for both single-walled carbon nanotubes (SWCNTs) and graphene. But, the Poisson ratios of SWCNTs and graphene can not be determined by the direct measurement on the nanoscale specimen, and Poisson ratios of SWCNTs and graphene predicted by different models vary in a huge range. An improved molecular structural mechanics model, where the bond angle variations are modeled by the flexible connections of framed structures, is employed in this paper to predict the Poisson ratios of SWCNTs and monolayer graphene sheets. The present results indicate that the Poisson ratios of both SWCNTs… More >

Richard K. F. Lee¹, James M. Hill²

CMC-Computers, Materials & Continua, Vol.20, No.1, pp. 85-100, 2010, DOI:10.3970/cmc.2010.020.085

Abstract In this study, we investigate the mechanics of a metallofullerene shuttle memory device, comprising a metallofullerene which is located inside a closed carbon nanotube. The interaction energy for the system is obtained from the 6-12 Lennard-Jones potential using the continuum approximation, which assumes that a discrete atomic structure can be replaced by an average atomic surface density. This approach shows that the system has two equal minimum energy positions, which are symmetrically located close to the tube extremities, and therefore it gives rise to the possibility of being used as a two-state memory device. On one side the encapsulated metallofullerene… More >

Lutz Nasdala¹ , Andreas Kempe¹ and Raimund Rolfes¹

CMC-Computers, Materials & Continua, Vol.19, No.1, pp. 57-104, 2010, DOI:10.3970/cmc.2010.019.057

Abstract In order to understand the underlying mechanisms of inelastic material behavior and nonlinear surface interactions, which can be observed on macroscale as damping, softening, fracture, delamination, frictional contact etc., it is necessary to examine the molecular scale. Force fields can be applied to simulate the rearrangement of chemical and physical bonds. However, a simulation of the atomic interactions is very costly so that classical molecular dynamics (MD) is restricted to structures containing a low number of atoms such as carbon nanotubes. The objective of this paper is to show how MD simulations can be integrated into the finite element method… More >

Veturia Chiroiu¹, Ligia Munteanu¹, Pier Paolo Delsanto²

CMC-Computers, Materials & Continua, Vol.16, No.1, pp. 75-100, 2010, DOI:10.3970/cmc.2010.016.075

Abstract Conventional continuum theories are unable to capture the observed indentation size effects, due to the lack of intrinsic length scales that represent the measures of nanostructure in the constitutive relations. In order to overcome this deficiency, the Toupin-Mindlin strain gradient theory of nanoindentation is formulated in this paper and the size dependence of the hardness with respect to the depth and the radius of the indenter for multiple walled carbon nanotubes is investigated. Results show a peculiar size influence on the hardness, which is explained via the shear resistance between the neighboring walls during the buckling of the multiwalled nanotubes. More >

Hsien-Chie Cheng¹, Yu-Chen Hsu², Wen-Hwa Chen²

CMC-Computers, Materials & Continua, Vol.11, No.2, pp. 127-146, 2009, DOI:10.3970/cmc.2009.011.127

Abstract Due to the limitation of fabrication technologies nowadays, structural or atomistic defects are often perceived in carbon nanotubes (CNTs) during the manufacturing process. The main goal of the study aims at providing a systematic investigation of the effects of atomistic defects on the nanomechanical properties and fracture behaviors of single-walled CNTs (SWCNTs) using molecular dynamics (MD) simulation. Furthermore, the correlation between local stress distribution and fracture evolution is studied. Key parameters and factors under investigation include the number, type (namely the vacancy and Stone-Wales defects), location and distribution of defects. Results show that the nanomechanical properties of the CNTs, such… More >

Yeau-Ren Jeng¹,Ping-Chi Tsai¹,Guo-Zhe Huang¹, I-Ling Chang¹

CMC-Computers, Materials & Continua, Vol.11, No.2, pp. 109-126, 2009, DOI:10.3970/cmc.2009.011.109

Abstract This study performs a series of Molecular Dynamics (MD) and Molecular Statics (MS) simulations to investigate the mechanical properties of single-walled carbon nanotubes (SWCNTs) under a uniaxial tensile strain. The simulations focus specifically on the effects of the nanotube helicity, the nanotube diameter and the percentage of vacancy defects on the bond length, bond angle and tensile strength of zigzag and armchair SWCNTs. In this study, a good agreement is observed between the MD and MS simulation results for the stress-strain response of the SWCNTs in both the elastic and the plastic deformation regimes. The MS simulations reveal that in… More >

J. Ghanbari¹, R. Naghdabadi^1,2

CMC-Computers, Materials & Continua, Vol.10, No.1, pp. 41-64, 2009, DOI:10.3970/cmc.2009.010.041

Abstract Continuum-based modeling of nanostructures is an efficient and suitable method to study the behavior of these structures when the deformation can be considered homogeneous. This paper is concerned about multiscale nonlinear tensorial constitutive modeling of carbon nanostructures based on the interatomic potentials. The proposed constitutive model is a tensorial equation relating the second Piola-Kirchhoff stress tensor to Green-Lagrange strain tensor. For carbon nanotubes, some modifications are made on the planar representative volume element (RVE) to account for the curved atomic structure resulting a non-planar RVE. Using the proposed constitutive model, the elastic behavior of the graphene sheet and carbon nanotube… More >