Tensile Properties of Fluorinated Penta-Graphene

doi:10.11901/1005.3093.2021.252

Chinese Journal of Materials Research

2022, Vol. 36

Issue (2): 147-151 DOI: 10.11901/1005.3093.2021.252

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Tensile Properties of Fluorinated Penta-Graphene

SUN Yi, HAN Tongwei(

), CAO Shumin, LUO Mengyu

Faculty of Civil Engineering and Mechanics, Jiangsu University, Zhenjiang 212013, China

Cite this article:

SUN Yi, HAN Tongwei, CAO Shumin, LUO Mengyu. Tensile Properties of Fluorinated Penta-Graphene. Chinese Journal of Materials Research, 2022, 36(2): 147-151.

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Abstract

The tensile mechanical properties and failure mechanism of fluorinated penta-graphene, as well as the effect of different ratio of fluorinated area on the mechanical property of fluorinated penta-graphene were studied by means of molecular dynamics simulations. The results show that fluorination can change the failure mechanism of penta-graphene. The penta-graphene with low ratio of fluorinated area undergoes structural transformation from pentagon to polygon by external load. However, the fully fluorinated penta-graphene does not undergo structural transformation under tension. The Young's modulus, fracture stress and strain of penta-graphene decrease first and then increased with the increase of the ratio of fluorinated area. When the ratio of fluorinated area is low (<15%), the mechanical parameters are significantly reduced with rising ratio of fluorinated area. Fully fluorination can increase the Young's modulus of penta-graphene by about 29.56%, and greatly reduce the fracture strain, while the fracture stress is equivalent to that of pristine penta-graphene. These results can provide a theoretical basis for effectively adjusting the mechanical properties of two-dimensional nanomaterials such as penta-graphene.

Key words: foundational discipline in materials science fluorinated penta-graphene molecular dynamics fluorination coverages mechanical properties ReaxFF reactive force-field

Received: 19 April 2021

ZTFLH:

TB383

Fund: Major Program of Natural Science Foundation of Jiangsu Higher Education Institutions of China(17KJA130001);Opening Fund of National Center for International Research on Structural Health Management of Critical Components(KFJJ20-02N)

About author: HAN Tongwei, Tel: (0511)88797036, E-mail: twhan@ujs.edu.cn

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	Yi SUN
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	Mengyu LUO

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https://www.cjmr.org/EN/10.11901/1005.3093.2021.252 OR https://www.cjmr.org/EN/Y2022/V36/I2/147

Fig.1 Schematic diagram of molecular dynamics simulation model and atomic structure of fluorinated penta-graphene (a) side view and (b) top view of the tensile model of fluorinated penta-graphene; (c) side view and (d) top view of 2×2 supercells of fluorinated penta-graphene

Fig.2 Tensile stress-strain curves of fluorinated penta-graphene with different fluorination coverages

Fig.3 Snapshots of the atomic configuration for the fluorinated penta-graphene with 10% and 100% fluorination coverages at different deformation stages

Fig.4 Young's modulus, fracture stress and strain of fluorinated penta-graphene as a function of fluorination coverages

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