Molecular Dynamics Simulation for the Analysis of Mechanical Properties and Effect of Stone-Wales and BiVacancy Defect on Carbon Nanotube Reinforced Iron Composites

TL;DR

This study uses molecular dynamics simulations to analyze how carbon nanotubes and their defects influence the mechanical properties of iron composites, revealing significant improvements and the effects of defects and temperature.

Contribution

It provides new insights into the mechanical enhancement of iron with CNTs and the impact of common defects on composite properties using molecular dynamics.

Findings

Iron strength increased by up to 80.4% with CNT reinforcement

Stiffness of iron improved by up to 57.4% with CNTs

Defects like Stone-Wales and bi-vacancies affect mechanical properties

Abstract

Carbon nanotube (CNT) reinforced metal matrix composites (MMCs) are gaining the attention of the researchers because of their demand in space and automobile industries for having low weight and high mechanical properties. Iron is the most used metal in all engineering fields. Therefore, reinforcing iron with CNT can reduce its required amount, which might have a positive economic impact due to the reduced cost of production. However, before the industrial application of any material the mechanical properties under different conditions must be known. In this study, the mechanical properties of iron reinforced separately with single, double and triple wall CNTs are investigated by Molecular Dynamics (MD) simulation. The study revealed that the strength and stiffness of pure iron could be enhanced up to 80.4 % and 57.4 %, respectively, by adding CNTs into iron. We also investigated the effect of fiber volume percentage and temperature on the mechanical properties of the composite having single, double and triplewalled carbon nanotubes individually. As the stone-wales and bi-vacancy defects are inherently introduced in CNTs during manufacturing, their effect on mechanical properties are also investigated in the present study