Effect of Strain Rate, Temperature, Vacancy, and Microcracks on Mechanical Properties of 8-16-4 Graphyne

TL;DR

This study explores how factors like strain rate, temperature, and defects affect the mechanical properties of 8-16-4 graphyne, a promising material for flexible electronics.

Contribution

The study provides new insights into the fracture behavior and mechanical resilience of 8-16-4 graphyne under various conditions.

Findings

8-16-4 graphyne fractures via cleavage of ethylene bonds at a critical strain of ~0.29.

Vacancy defects and microcracks significantly influence the material's mechanical properties.

The material shows reduced sensitivity to vacancy defects compared to other carbon allotropes.

Abstract

The 8-16-4 graphyne, a recently identified two-dimensional carbon allotrope, exhibits distinctive mechanical and electrical properties, making it a candidate material for flexible electronic applications. This study endeavors to enhance our comprehension of the fracture behavior and mechanical properties of 8-16-4 graphyne. The mechanical properties of 8-16-4 graphyne were evaluated through molecular dynamics simulations, examining the impact of boundary conditions, temperature, and strain rate, as well as the coupled interactions between temperature, vacancy defects, and microcracks. The findings reveal that 8-16-4 graphyne undergoes fracture via the cleavage of ethylene bonds at a critical strain value of approximately 0.29. Variations in boundary conditions and strain rate influence the fidelity of tensile simulation outcomes. Temperature, vacancy concentration, and the presence of microcracks markedly affect the mechanical properties of 8-16-4 graphyne. In contrast to other carbon allotropes, 8-16-4 graphyne exhibits a diminished sensitivity to vacancy defects in its mechanical performance. However, carbon vacancies at particular sites are more prone to initiating cracks. Furthermore, pre-existing microcracks within the material can potentially alter the fracture mode.

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