氟化五边形石墨烯的拉伸性能

doi:10.11901/1005.3093.2021.252

材料研究学报

2022, Vol. 36

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

研究论文

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氟化五边形石墨烯的拉伸性能

孙艺, 韩同伟(

), 操淑敏, 骆梦雨

江苏大学土木工程与力学学院镇江 212013

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

引用本文:

孙艺, 韩同伟, 操淑敏, 骆梦雨. 氟化五边形石墨烯的拉伸性能[J]. 材料研究学报, 2022, 36(2): 147-151.
Yi SUN, Tongwei HAN, Shumin CAO, Mengyu LUO. Tensile Properties of Fluorinated Penta-Graphene[J]. Chinese Journal of Materials Research, 2022, 36(2): 147-151.

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摘要:

用分子动力学方法研究了以碳五元环为结构基元的氟化五边形石墨烯的拉伸性能和变形破坏机制，以及氟化率对其力学参数的影响。结果表明：氟化能改变五边形石墨烯的变形破坏机制。低氟化率的五边形石墨烯在拉伸载荷作用下发生从碳五元环到碳多元环的转变，而完全氟化的五边形石墨烯没有发生明显的碳环转变。随着氟化率的提高五边形石墨烯的杨氏模量、断裂应力和应变呈先减小后增大的趋势。低氟化率(<15%)的五边形石墨烯，其力学性能参数均随氟化率的提高明显降低。完全氟化能提高五边形石墨烯的杨氏模量(约为29.56%)，并大幅度降低其断裂应变，而其断裂应力与五边形石墨烯相当。

关键词 ：材料科学基础学科, 氟化五边形石墨烯, 分子动力学, 氟化率, 力学性能, ReaxFF反应力场

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

收稿日期: 2021-04-19

ZTFLH:

TB383

基金资助:江苏省高等学校自然科学研究重大项目(17KJA130001);高端装备关键结构健康管理国际联合研究中心开放课题(KFJJ20-02N)

作者简介: 孙艺，女，2001年生，本科生

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https://www.cjmr.org/CN/10.11901/1005.3093.2021.252 或 https://www.cjmr.org/CN/Y2022/V36/I2/147

图1 氟化五边形石墨烯的分子动力学模型和原子结构示意图

图2 不同氟化率五边形石墨烯的拉伸应力应变曲线

图3 氟化率为10%和100%的五边形石墨烯不同变形阶段的原子构型

图4 氟化五边形石墨烯的杨氏模量、断裂应力和应变与氟化率的关系

1	Zhang S H , Zhou J , Wang Q , et al . Penta-graphene: A new carbon allotrope [J]. Proc. Natl. Acad. Sci. USA, 2015, 112(8): 2372.
2	Sun H , Mukherjee S , Singh C V . Mechanical properties of monolayer penta-graphene and phagraphene: a first-principles study [J]. Phys. Chem. Chem. Phys., 2016, 18(38): 26736
3	Xu W , Zhang G , Li B . Thermal conductivity of penta-graphene from molecular dynamics study [J]. J. Chem. Phys., 2015, 143(15): 154703
4	Balandin A A . Thermal properties of graphene and nanostructured carbon materials [J]. Nat. Mater., 2011, 10(8): 569
5	Cranford S W . When is 6 less than 5? Penta- to hexa-graphene transition [J]. Carbon, 2016, 96: 421
6	Han T W , Cao S M , Wang X Y , et al . Mechanical behaviours of penta-graphene and effects of hydrogenation [J]. Mater. Res. Express, 2019, 6(8): 85612
7	Rahaman O , Mortazavi B , Dianat A , et al . Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tension [J]. Flatchem, 2017, 1: 65
8	Zhang Y Y , Pei Q X , Sha Z D , et al . Remarkable enhancement in failure stress and strain of penta-graphene via chemical functionalization [J]. Nano Res., 2017, 10(11): 3865
9	Le M Q . Mechanical properties of penta-graphene, hydrogenated penta-graphene, and penta-CN2 sheets [J]. Comput. Mater. Sci., 2017, 136: 181
10	Wu X F , Varsheny V , Lee J , et al . Hydrogenation of penta-graphene leads to unexpected large improvement in thermal conductivity [J]. Nano Lett., 2016, 16(6): 3925
11	Li X , Zhang S H , Wang F Q , et al . Tuning the electronic and mechanical properties of penta-graphene via hydrogenation and fluorination [J]. Phys. Chem. Chem. Phys., 2016, 18(21): 14191
12	Plimpton S . Fast Parallel Algorithms for Short-Range Molecular Dynamics [J]. J. Comput. Phys., 1995, 117(1): 1
13	van Duin A C T , Dasgupta S , Lorant F , et al . ReaxFF: a reactive force field for hydrocarbons [J]. J. Phys. Chem. A, 2001, 105(41): 9396
14	Zhao Y P . Physical Mechanics of Surfaces and Interfaces [M]. Beijing: Science Press, 2012
14	赵亚溥 . 表面与界面物理力学 [M]. 北京: 科学出版社, 2012
15	Xu Z , Wang X X , Liang H Y . Molecular dynamics simulation of the strain rate effect and size effect for Cu nanowire [J]. Chin. J. Mater. Res., 2003, 17(3): 262
15	徐洲, 王秀喜, 梁海弋 . 铜纳米丝的应变率和尺寸效应的分子动力学模拟 [J]. 材料研究学报, 2003, 17(3): 262
16	Han T W , He P F , Wang J , et al . Strain rate dependences of tensile failure process for single graphene sheet: A molecular dynamics study [J]. Sci. China, Ser. G, 2009, 39(9): 1312
16	韩同伟, 贺鹏飞, 王健等 . 单层石墨烯薄膜拉伸破坏应变率相关性的分子动力学研究 [J]. 中国科学G辑, 2009, 39(9): 1312
17	Zhao Y P . Nano and Mesoscopic Mechanics [M]. Beijing: Science Press, 2014
17	赵亚溥 . 纳米与介观力学 [M]. 北京: 科学出版社, 2014

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