Elastic properties of self-folded two-dimensional nanomaterials: a theoretical model validated by molecular dynamics simulations

TL;DR

This paper presents a theoretical model, validated by molecular dynamics simulations, that describes how the elastic properties of self-folded two-dimensional nanomaterials depend on their structure and material properties, aiding their design.

Contribution

A novel shear-lag based theoretical model for predicting elastic properties of self-folded 2D nanomaterials, validated by simulations, clarifying structure-property relationships.

Findings

The model accurately predicts Young's modulus and tensile strength.

Load transfer behaviors and failure modes are characterized.

Insights into elastic deformation mechanisms of SF-2DNMs are provided.

Abstract

The trade-off between strength and ductility has plagued the design of macroscopic assemblies of two-dimensional materials for a long time. In order to break the strength-ductility paradox, the design of self-folded two-dimensional nanomaterial (SF-2DNM) has been recently proposed with the inspiration from the folded nanostructures of natural silks. Such folding strategy is revealed to greatly enhance the ductility of overall assembly without much sacrifice of the excellent tensile strength of two-dimensional materials. However, the dependences of the elastic properties of SF-2DNMs on the material properties of building blocks and the geometries of folded structures have not been specifically clarified in previous studies. In this paper, we thus develop a theoretical model to describe the elastic properties of SF-2DNMs based on the shear-lag analysis. The load transfer behaviors and failure modes of SF-2DNMs are demonstrated with this model. The Young's modulus and tensile strength of SF-2DNMs are also predicted, further validated by molecular dynamics simulations. This model brings insights into the elastic deformation of SF-2DNMs under external tension. The structure-property relationship revealed by this model would provide useful guidelines for the rational design of SF-2DNMs in engineering applications.