Nanomechanical Properties and Phase Transitions in a Double-Walled (5,5)@(10,10) Carbon Nanotube: ab initio Calculations

TL;DR

This study uses ab initio calculations to analyze the mechanical properties, phase transitions, and potential applications of a (5,5)@(10,10) double-walled carbon nanotube, providing insights into its elastic behavior and sliding barriers.

Contribution

It presents a detailed ab initio analysis of the structure, elastic properties, and phase transition behavior of a specific double-walled carbon nanotube, including potential practical uses.

Findings

Calculated shear strengths and diffusion coefficients for wall sliding and rotation.

Estimated the length of incommensurability defects.

Proposed the nanotube as a plain bearing for nanoscale applications.

Abstract

The structure and elastic properties of (5,5) and (10,10) nanotubes, as well as barriers for relative rotation of the walls and their relative sliding along the axis in a double-walled (5,5)@(10,10) carbon nanotube, are calculated using the density functional method. The results of these calculations are the basis for estimating the following physical quantities: shear strengths and diffusion coefficients for relative sliding along the axis and rotation of the walls, as well as frequencies of relative rotational and translational oscillations of the walls. The commensurability-incommensurability phase transition is analyzed. The length of the incommensurability defect is estimated on the basis of ab initio calculations. It is proposed that (5,5)@(10,10) double-walled carbon nanotube be used as a plain bearing. The possibility of experimental verification of the results is discussed.