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Molecular Dynamics Insights into Mechanical Stability, Elastic Properties, and Fracture Behavior of PHOTH-Graphene

文献类型：期刊论文

作者Peng, Qing4,5,6; Chen, Gen2,3,5; Huang, Zeyu2,3,5; Chen, Xue5; Li, Ao5; Cai, Xintian1,5; Zhang, Yuqiang2,3; Chen, Xiao-Jia6; Hu, Zhongwei2,3; Chen X(陈雪)
刊名MATERIALS
出版日期2024-10-01
卷号17期号:19页码:20
关键词PHOTH-graphene mechanical property MD defects hydrogen functionalization
DOI10.3390/ma17194740
通讯作者Peng, Qing(pengqing@imech.ac.cn) ; Chen, Xiao-Jia(xjchen@hit.edu.cn) ; Hu, Zhongwei(huzhongwei@hqu.edu.cn)
英文摘要PHOTH-graphene is a newly predicted 2D carbon material with a low-energy structure. However, its mechanical stability and fracture properties are still elusive. The mechanical stability, elastic, and fracture properties of PHOTH-graphene were investigated using classical molecular dynamics (MD) simulations equipped with REBO potential in this study. The influence of orientation and temperature on mechanical properties was evaluated. Specifically, the Young's modulus, toughness, and ultimate stress and strain varied by -26.14%, 36.46%, 29.04%, and 25.12%, respectively, when comparing the armchair direction to the zigzag direction. The percentage reduction in ultimate stress, ultimate strain, and toughness of the material in both directions after a temperature increase of 1000 K (from 200 K to 1200 K) ranged from 56.69% to 91.80%, and the Young's modulus was reduced by 13.63% and 7.25% in both directions, respectively, with Young's modulus showing lower sensitivity. Defects usually weaken the material's strength, but adding random point defects in the range of 3% to 5% significantly increases the ultimate strain of the material. Furthermore, hydrogen atom adsorption induces crack expansion to occur earlier, and the crack tip without hydrogen atom adsorption just began to expand when the strain was 0.135, while the crack tip with hydrogen atom adsorption had already undergone significant expansion. This study provides a reference for the possible future practical application of PHOTH-graphene in terms of mechanical properties and fracture failure.
WOS关键词ELECTRONIC-PROPERTIES ; DEFECTIVE GRAPHENE ; HYDROGEN STORAGE ; GRAIN-BOUNDARIES ; STRENGTH ; BIPHENYLENE ; ENHANCEMENT
资助项目Shenzhen Science and Technology Program ; National Natural Science Foundation of China[12272378] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDB0620103] ; High-level Innovation Research Institute Program of Guangdong Province[2020B0909010003] ; [KQTD20200820113045081]
WOS研究方向Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics
语种英语
WOS记录号WOS:001332346300001
资助机构Shenzhen Science and Technology Program ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; High-level Innovation Research Institute Program of Guangdong Province
源URL[http://dspace.imech.ac.cn/handle/311007/97005]  
专题力学研究所_非线性力学国家重点实验室
通讯作者Peng, Qing; Chen, Xiao-Jia; Hu, Zhongwei
作者单位1.Wuhan Univ, Hubei Key Lab Elect Mfg & Packaging Integrat, Wuhan 430072, Peoples R China
2.Huaqiao Univ, Inst Mech Engn & Automat, Xiamen 361021, Peoples R China
3.Huaqiao Univ, Inst Mfg Engn, Xiamen 361021, Peoples R China
4.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China
5.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
6.Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China
推荐引用方式
GB/T 7714		 Peng, Qing,Chen, Gen,Huang, Zeyu,et al. Molecular Dynamics Insights into Mechanical Stability, Elastic Properties, and Fracture Behavior of PHOTH-Graphene[J]. MATERIALS,2024,17(19):20.
APA Peng, Qing.,Chen, Gen.,Huang, Zeyu.,Chen, Xue.,Li, Ao.,...&陈雪.(2024).Molecular Dynamics Insights into Mechanical Stability, Elastic Properties, and Fracture Behavior of PHOTH-Graphene.MATERIALS,17(19),20.
MLA Peng, Qing,et al."Molecular Dynamics Insights into Mechanical Stability, Elastic Properties, and Fracture Behavior of PHOTH-Graphene".MATERIALS 17.19(2024):20.

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来源：力学研究所

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