Analyzing fine scaling quantum effects on the buckling of axially-loaded carbon nanotubes based on the density functional theory and molecular mechanics method.

In this paper, the quantum effects of fine scaling on the buckling behavior of carbon nanotubes (CNTs) under axial loading are investigated. Molecular mechanics and quantum mechanics are respectively utilized to study the buckling behavior and to obtain the molecular mechanics coefficients of fine-scale nanotubes. The results of buckling behavior of CNTs with different chiralities with finite and infinite dimensions are given, and a comparison study is presented on them. The differences between finite and infinite nanotubes reflect the quantum effects of fine scaling on the buckling behavior. In addition, the results show that the dimensional changes highly affect the mechanical properties and the buckling behavior of CNTs to certain dimensions. Moreover, dimensional changes have a significant effect on the critical buckling strain. Beside, in addition to the structure dimensions, the arrangement of structural and boundary atoms have a major influence on the buckling behavior.

Torsional buckling analysis of MWCNTs considering quantum effects of fine scaling based on DFT and molecular mechanics method.

In this paper, quantum and molecular mechanics are used to study the quantum effects of fine scaling on the buckling strength of multi-walled carbon nanotubes (MWCNTs), as well as the effects of changes in length, diameter, chirality, wall number and length-to-diameter ratio of the structure under torsional loading. To this end, the total potential energy of the system is calculated with the consideration of both bond stretching and bond angular variations. The density functional theory (DFT) along with the generalized gradient approximation (GGA) function is used to obtain the relevant elastic constants of the nanotubes. The study shows that the quantum effects of fine scaling cause more buckling strength of the structure against external torsional loadings. Also, with any longitudinal change as well as the changes in the structural arrangement that reduce the quantum effects of fine scaling, the strength of the structure decreases sharply.

Mechanical properties of chiral and achiral silicon carbide nanotubes under oxygen chemisorption.

In this paper, the mechanical properties of fully oxygenated silicon carbide nanotubes (O2-SiCNTs) are explored using a molecular mechanics model joined with the density functional theory (DFT). The closed-form analytical expressions suggested in this study can easily be adapted for nanotubes with different chiralities. The force constants of molecular mechanics model proposed herein are derived through DFT within a generalized gradient approximation. Moreover, the mechanical properties of fully oxygenated silicon carbide (O2-SiC) sheet are evaluated for the case that the oxygen atoms are adsorbed on one side of the SiC sheet. According to the results obtained for the bending stiffness of O2-SiC sheet, one can conclude that the O2-SiC sheet has isotropic characteristics.