Graphdiyne family-tunable solution to shock resistance

Kang Xia,Haifei Zhan,Zhiyong Li,Xinjie Zhang

doi:10.1088/2053-1591/abc771

Kang Xia, Haifei Zhan + Show 2 more

Open Access

https://doi.org/10.1088/2053-1591/abc771

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Abstract

The excellent mechanical properties of Graphdiyne (GDY) family has enabled it as an appealing candidate in the field of impact protection. In this in silico study, Monolayer GDY nanosheets of different morphology including GDY, GY-3, GY-4, GY-5 and GY-6 are assessed under hypervelocity impacts (from 1 to 6 km s−1). Tracking the deformation mechanisms under impacts as well as the Probability density function based on atomic Von Mises stress distribution, the length of acetylenic chain clearly alters ductile behavior as well as the energy dissipation/delocalization rate of GDY family during the impact. Results also suggest the penetration energy is not only determined by the energy delocalization rate but also sensitive to impact velocity for nanosheet with various acetylenic chain length. GY-5 with a much lower energy delocalization rate presents a close penetration energy comparing with GDY at a low impact at ∼2.0 km s−1, its superior ductility granted by long acetylenic chain not only dissipates kinetic energy of projectile via deformation, but also extends time for acceleration during the contact with projectile. Considering the impact resist performance of GDY family in terms of Specific penetration energy, GY-5 with the perfect balance between material density, ductility and Young’s modulus makes it the superior anti-ballistic material for impact velocity at <5 km s−1. For impact velocity >5 km s−1, it induces severer local deformation, and leaves no time for a well-developed distributed pattern as observed in a lower impact velocity scenario. As such, extensive elastic deformation of the nanosheet is not captured under impact, nanosheets with shorter acetylenic chains and hence greater material strength demonstrates superior impact resist. This study provides a fundamental understanding of the deformation and penetration mechanisms of monolayer GDY nanosheets under impact, which is crucial in order to facilitate their emerging applications for impact protection.

Highlights

Two-dimensional (2D) carbon nanosheet are regarded as a group of the most prominent materials for their excellent electronic, optical properties, ultrahigh mechanical properties and thermal conductivity [1]
Tracking the Probability density function based on atomic Von Mises stress distribution, nanosheet of GDY family with shorter acetylenic chain possesses higher Young’s modulus to density ratio a better stress distribution pattern is captured due to superior energy dissipation/delocalization rate, which presents a positive correlation with the overall penetration energy ranking
Despite the difference in energy delocalization capability, GY-5 presents a close penetration energy comparing with GDY at low impact ∼2.0 km s−1

Summary

Introduction

Two-dimensional (2D) carbon nanosheet are regarded as a group of the most prominent materials for their excellent electronic, optical properties, ultrahigh mechanical properties and thermal conductivity [1]. –C≡C–), graphdiyne (GDY) with highly conjugated π system with non-zero band gap is obtained [3]. GDYs are considered superior in electrical conductivity [6, 19], which makes them a better building block of electric device such as highly efficient electron transport perovskite solar cell [20]. GDY family has non-zero band gap, which allows the applications as semiconductor, and it has been realized as high-performance diodes [21]

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