A method for testing the mechanical properties of carbon nanotubes based on molecular dynamics simulation

Abstract

A method for testing the mechanical properties of carbon nanotubes based on molecular dynamics simulation belongs to the technical field of nanometer materials, and more specifically relates to a method for molecular dynamics simulation of the mechanical properties of carbon nanotubes. In the molecular dynamics simulation, the "spring" is used as a loading tool to realize the loading of carbon nanotubes; and according to Newton's third law, the load on the carbon nanotubes is obtained by counting the force on the "spring". The invention can efficiently and accurately obtain the relevant mechanical properties and parameters of the carbon nanotube, thereby avoiding the cost brought by the experiment and avoiding many uncertain factors in the experiment.

Description

technical field [0001] The invention belongs to the technical field of nanometer materials, and relates to a method for testing the mechanical properties of carbon nanotubes based on molecular dynamics simulation. [0002] technical background [0003] As a one-dimensional nanomaterial, carbon nanotubes have excellent mechanical properties such as high strength and high flexibility. Their special electrical conductivity, good thermal conductivity and light weight make them widely used in materials, electronics, aerospace and other fields. application. Therefore, more and more attention has been paid to the research on the related properties of carbon nanotubes. [0004] Carbon nanotubes are nanoscale materials. In terms of experiments, the research on their mechanical properties is easily limited by the loading experimental device, experimental environment and detection and analysis instruments, and the experiment consumes a lot of money and costs high. For example, the inv...

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Problems solved by technology

However, there are still some problems in the current research: First, the method of calculating stress based on the Virial formula at the microscopic scale has been controversial in the relevant academic circles, such as the literature The virial stress is not a measure of mechanical stress (Materials Research, 2002, 731 :59-70) questioned the method of calculating stress based on the Virial formula

Finally, there are still some methods for molecular dynamics simulation that use coarse-grained models. For example, the invention patent with the publication number of CN 106934137A discloses a molecular dynamics simulation for graphene coarse-grained. Due to the use of coarse-grained models to calculate , its calculation accuracy is difficult to guarantee

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