Graphene Design with Parallel Cracks: Abnormal Crack Coalescence and Its Impact on Mechanical Properties

TL;DR

This study uses molecular dynamics simulations to explore how the interaction between preexisting cracks in graphene affects its mechanical properties, revealing a transition from brittle to ductile behavior as crack separation increases.

Contribution

It introduces a detailed analysis of crack interactions in graphene, establishing how crack coalescence influences strength and fracture behavior, and provides a design guideline for initial crack geometry.

Findings

Crack coalescence reduces strength at small crack separations.

Increasing crack separation enhances peak stress and energy absorption.

A brittle-to-ductile transition occurs with larger crack gaps.

Abstract

Graphene is a material with potential applications in electric, thermal, and mechanical fields, and has seen significant advancements in growth methods that facilitate large-scale production. However, defects during growth and transfer to other substrates can compromise the integrity and strength of graphene. Surprisingly, the literature suggests that, in certain cases, defects can enhance or, at most, not affect the mechanical performance of graphene. Further research is necessary to explore how defects interact within graphene structure and affect its properties, especially in large-area samples. In this study, we investigate the interaction between two preexisting cracks and their effect on the mechanical properties of graphene using molecular dynamics simulations. The behavior of zigzag and armchair graphene structures with cracks separated by distances ($W_\text{gap}$) is analyzed under tensile loading. The findings reveal that crack coalescence, defined as the formation of a new crack from two existing crack tips, occurs for lower values of the distance between cracks, $W_\text{gap}$, resulting in a decline in the strength of structures. As $W_\text{gap}$ increases, the stress-strain curves shift upward, with the peak stress rising in the absence of crack coalescence. The effective stress intensity factor formulated in this study exhibits a clear upward trend with increasing $W_\text{gap}$. Furthermore, an increase in $W_\text{gap}$ induces a transition in fracture behavior from crack coalescence to independent propagation with intercrack undulation. This shift in fracture behavior demonstrates a brittle-to-ductile transition, as evidenced by increased energy absorption and delayed failure. A design guideline for the initial crack geometry is suggested by correlating peak stress with the $W_\text{gap}$, within a certain range.