C. J. F. Solano, A. Costales, E. Francisco, A. Martín Pendás, Miguel A. Blanco¹, K.-C. Lau, H. He, Ravindra Pandey²

CMES-Computer Modeling in Engineering & Sciences, Vol.24, No.2&3, pp. 143-156, 2008, DOI:10.3970/cmes.2008.024.143

Abstract The buckling of hexagonal layers in bulk and nanostructures of AlN is analyzed in the framework of atomistic and first principles techniques. At ambient conditions, the wurtzite structure (B4) of AlN consists of buckled hexagons. On the other hand, a non-buckled B_k structure is found to be metastable at zero pressure, being favored at higher pressures. It is suggested that the energy ordering of B4 and B_k may change in finite systems; an assertion tested in this study by considering finite slabs, nanobelts, and nanorings, and comparing the results with the previous studies on small clusters, and periodic nanostructures. We… More >

V.K. Tewary², D.T. Read²

CMES-Computer Modeling in Engineering & Sciences, Vol.6, No.4, pp. 359-372, 2004, DOI:10.3970/cmes.2004.006.359

Abstract An integrated Green's function and molecular dynamics technique is developed for multiscale modeling of a nanostructure in a semi-infinite crystal lattice. The equilibrium configuration of the atoms inside and around the nanostructure is calculated by using molecular dynamics that accounts for nonlinear interatomic forces. The molecular dynamics is coupled with the lattice statics Green's function for a large crystallite containing a million or more atoms. This gives a fully atomistic description of a nanostructure in a large crystallite that includes the effect of nonlinear forces. The lattice statics Green's function is then related to the anisotropic continuum Green's function that… More >

Arnab Chakrabarty¹, Tahir Çağin¹

CMC-Computers, Materials & Continua, Vol.7, No.3, pp. 167-190, 2008, DOI:10.3970/cmc.2008.007.167

Abstract The excellent set of properties of carbon nanotube and carbon nanotube-based nanostructures has been established by various studies. However the claimed property values and trends have not been unanimously agreed upon. Using state of the art molecular dynamics and ab initio methods, we have extensively studied the mechanical, thermal and structural properties of carbon nanotubes and carbon nanotube based nanostructures. Additionally this study aims to address the approaches used in various studies to assess the validity and influence of various definitions used for determining the physical properties as reported in earlier experiments and theoretical calculations. We have come up with… More >

L.L. Zhu^1,2,3, X.J. Zheng^1,2

CMC-Computers, Materials & Continua, Vol.18, No.3, pp. 301-320, 2010, DOI:10.3970/cmc.2010.018.301

Abstract The phonon properties of spatially confined nanofilms under the preexisting stress fields are investigated theoretically by accounting for the confinement effects and acoustoelastic effects. Due to the spatial confinement in low-dimensional structures, the phonon dispersion relations, phonon group velocities as well as the phonon density of states are of significant difference with the ones in bulk structures. Here, the continuum elasticity theory is made use of to determine the phonon dispersion relations of shear modes (SH), dilatational modes (SA) and the flexural modes (AS), thus to analyze the contribution of stress fields on the phonon performance of confined nanofilms. Our… 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 >