Tensile Properties of Fluorinated Penta-Graphene

被引：0

作者：

Sun Y. ^{[1
]}

Han T. ^{[1
]}

Cao S. ^{[1
]}

Luo M. ^{[1
]}

机构：

[1] Faculty of Civil Engineering and Mechanics, Jiangsu University, Zhenjiang

来源：

Cailiao Yanjiu Xuebao/Chinese Journal of Materials Research | 2022年 / 36卷 / 02期

关键词：

Fluorinated penta-graphene; Fluorination coverages; Foundational discipline in materials science; Mechanical properties; Molecular dynamics; ReaxFF reactive force-field;

D O I：

10.11901/1005.3093.2021.252

中图分类号：

学科分类号：

摘要：

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. © 2022, Editorial Office of Chinese Journal of Materials Research. All right reserved.

引用

页码：147 / 151

页数：4

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