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Atomistic Study on the Mechanical Properties of HOP-Graphene Under Variable Strain, Temperature, and Defect Conditions

文献类型：期刊论文

作者Peng Q(彭庆)5,6,7; Li, Jiale3,4,6; Cai, Xintian1,2; Chen, Gen3,4,6; Huang, Zeyu3,4,6; Zheng, Lihang3,4,6; Li, Hongyang3,4,6; Chen, XiaoJia7; Hu, Zhongwei3,4
刊名NANOMATERIALS
出版日期2025
卷号15期号:1页码:18
关键词HOP-graphene molecular dynamics mechanical properties defects
DOI10.3390/nano15010031
通讯作者Cai, Xintian(caixintian@whu.edu.cn) ; Chen, Xiao-Jia(xjchen@hit.edu.cn) ; Hu, Zhongwei(huzhongwei@hqu.edu.cn)
英文摘要HOP-graphene is a graphene structural derivative consisting of 5-, 6-, and 8-membered carbon rings with distinctive electrical properties. This paper presents a systematic investigation of the effects of varying sizes, strain rates, temperatures, and defects on the mechanical properties of HOP-graphene, utilizing molecular dynamics simulations. The results revealed that Young's modulus of HOP-graphene in the armchair direction is 21.5% higher than that in the zigzag direction, indicating that it exhibits greater rigidity in the former direction. The reliability of the tensile simulations was contingent upon the size and strain rate. An increase in temperature from 100 K to 900 K resulted in a decrease in Young's modulus by 7.8% and 2.9% for stretching along the armchair and zigzag directions, respectively. An increase in the concentration of introduced void defects from 0% to 3% resulted in a decrease in Young's modulus by 24.7% and 23.1% for stretching along the armchair and zigzag directions, respectively. An increase in the length of rectangular crack defects from 0 nm to 4 nm resulted in a decrease in Young's modulus for stretching along the armchair and zigzag directions by 6.7% and 5.7%, respectively. Similarly, an increase in the diameter of the circular hole defect from 0 nm to 4 nm resulted in a decrease in Young's modulus along both the armchair and zigzag directions, with a corresponding reduction of 11.0% and 10.4%, respectively. At the late stage of tensile fracture along the zigzag direction, HOP-graphene undergoes a transformation to an amorphous state under tensile stress. Our results might contribute to a more comprehensive understanding of the mechanical properties of HOP-graphene under different test conditions, helping to land it in potential practical applications.
分类号二类
WOS关键词2-DIMENSIONAL MATERIALS ; MOLECULAR-DYNAMICS ; GRAIN-BOUNDARIES ; INTRINSIC STRENGTH ; ELASTIC PROPERTIES ; TRANSPORT ; CHEMISTRY ; LAYER
资助项目the Shenzhen Science and Technology Program[KQTD20200820113045081] ; Shenzhen Science and Technology Program[12272378] ; National Natural Science Foundation of China[XDB0620103] ; Strategic Priority Research Program of the Chinese Academy of Sciences[Q20233005] ; Educational Commission of Hubei Province of China[XJ2024008301] ; Doctoral Research Initiation Fund of Hubei University of Technology[EMPI2024005] ; Hubei Key Laboratory of Electronic Manufacturing and Packaging Integration[2020B0909010003] ; High-level Innovation Research Institute Program of Guangdong Province
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种英语
WOS记录号WOS:001393782800001
资助机构the Shenzhen Science and Technology Program ; Shenzhen Science and Technology Program ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Educational Commission of Hubei Province of China ; Doctoral Research Initiation Fund of Hubei University of Technology ; Hubei Key Laboratory of Electronic Manufacturing and Packaging Integration ; High-level Innovation Research Institute Program of Guangdong Province
其他责任者Cai, Xintian ; Chen, Xiao-Jia ; Hu, Zhongwei
源URL[http://dspace.imech.ac.cn/handle/311007/98119]  
专题力学研究所_非线性力学国家重点实验室
作者单位1.Wuhan Univ, Hubei Key Lab Elect Mfg & Packaging Integrat, Wuhan 430072, Peoples R China
2.Hubei Univ Technol, Sch Mech Engn, Wuhan 430068, Peoples R China;
3.Huaqiao Univ, Inst Mech Engn & Automat, Xiamen 361021, Peoples R China;
4.Huaqiao Univ, Inst Mfg Engn, Xiamen 361021, Peoples R China;
5.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China;
6.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China;
7.Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China;
推荐引用方式
GB/T 7714		 Peng Q,Li, Jiale,Cai, Xintian,et al. Atomistic Study on the Mechanical Properties of HOP-Graphene Under Variable Strain, Temperature, and Defect Conditions[J]. NANOMATERIALS,2025,15(1):18.
APA 彭庆.,Li, Jiale.,Cai, Xintian.,Chen, Gen.,Huang, Zeyu.,...&Hu, Zhongwei.(2025).Atomistic Study on the Mechanical Properties of HOP-Graphene Under Variable Strain, Temperature, and Defect Conditions.NANOMATERIALS,15(1),18.
MLA 彭庆,et al."Atomistic Study on the Mechanical Properties of HOP-Graphene Under Variable Strain, Temperature, and Defect Conditions".NANOMATERIALS 15.1(2025):18.

入库方式： OAI收割

来源：力学研究所

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