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.

DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes.

In this paper, the finite element method is utilized to evaluate the behavior of the armchair phosphorene nanotubes under the compressive loading. The energy equations of the molecular and structural mechanics are used to obtain the elemental properties. The critical compressive forces of various armchair phosphorene nanotubes are computed with clamped-clamped and clamped-free boundary conditions.

Vibrational analysis of double-walled silicon carbide nano-cones: a finite element investigation.

A three-dimensional finite element model is used to investigate the vibrational properties of double-walled silicon carbide nano-cones with various dimensions. The dependence of the vibrational properties of double-walled silicon carbide nano-cones on their length, apex angles and boundary conditions are evaluated. Current model consists a combination of beam and spring elements that simulates the interatomic interactions of bonding and nonbonding.

Work of Adhesion Analysis for Metal-Substituted WC Carbides in a Cobalt Matrix.

The density of WC, which is greater than that of metals, can be reduced by partially substituting heavy W with metals, e.g., Mo and Cr, while retaining the desired strength.

On the derivation of coefficient of Morse potential function for the silicene: a DFT investigation.

In this paper, the structural and mechanical properties of silicene are investigated by the density functional theory calculations. To calculate Young's, bulk, and shear moduli and Poisson's ratio of the silicene, the optimized unit cells containing two atoms are proposed and the effect of chirality on the elastic properties of silicene is examined. It is shown that the silicene has an isotropic behavior, while graphene has an anisotropic behavior.