| Molecular Dynamics Insights into Mechanical Stability, Elastic Properties, and Fracture Behavior of PHOTH-Graphene | |
Peng Q(彭庆)1,2,3; Chen, Gen2,4,5; Huang, Zeyu2,4,5; Chen X(陈雪)2 ; Li, Ao2; Cai, Xintian2,6; Zhang, Yuqiang4,5; Chen, XiaoJia1; Hu, Zhongwei4,5
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| Corresponding Author | Peng, Qing([email protected]) ; Chen, Xiao-Jia([email protected]) ; Hu, Zhongwei([email protected]) |
| Source Publication | MATERIALS
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| 2024-10-01 | |
| Volume | 17Issue:19Pages:20 |
| Abstract | 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. |
| Keyword | PHOTH-graphene mechanical property MD defects hydrogen functionalization |
| DOI | 10.3390/ma17194740 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001332346300001 |
| WOS Keyword | ELECTRONIC-PROPERTIES ; DEFECTIVE GRAPHENE ; HYDROGEN STORAGE ; GRAIN-BOUNDARIES ; STRENGTH ; BIPHENYLENE ; ENHANCEMENT |
| WOS Research Area | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics |
| WOS Subject | Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering ; Physics, Applied ; Physics, Condensed Matter |
| Funding Project | 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] |
| Funding Organization | 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 |
| Classification | 二类/Q1 |
| Ranking | 1 |
| Contributor | Peng, Qing ; Chen, Xiao-Jia ; Hu, Zhongwei |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/97006 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 1.Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China; 2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 3.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China; 4.Huaqiao Univ, Inst Mfg Engn, Xiamen 361021, Peoples R China; 5.Huaqiao Univ, Inst Mech Engn & Automat, Xiamen 361021, Peoples R China; 6.Wuhan Univ, Hubei Key Lab Elect Mfg & Packaging Integrat, Wuhan 430072, Peoples R China |
| Recommended Citation GB/T 7714 | Peng Q,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.Rp_Au:Peng, Qing, Chen, Xiao-Jia, Hu, Zhongwei |
| APA | 彭庆.,Chen, Gen.,Huang, Zeyu.,陈雪.,Li, Ao.,...&Hu, Zhongwei.(2024).Molecular Dynamics Insights into Mechanical Stability, Elastic Properties, and Fracture Behavior of PHOTH-Graphene.MATERIALS,17(19),20. |
| MLA | 彭庆,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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