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

doi:10.3390/nano15010031

IMECH-IR > 非线性力学国家重点实验室

	Atomistic Study on the Mechanical Properties of HOP-Graphene Under Variable Strain, Temperature, and Defect Conditions
	Peng Q(彭庆)1,2,3; Li, Jiale 2,4,5; Cai, Xintian 6,7; Chen, Gen 2,4,5; Huang, Zeyu 2,4,5; Zheng, Lihang 2,4,5; Li, Hongyang 2,4,5; Chen, XiaoJia 1; Hu, Zhongwei 4,5
通讯作者	Cai, Xintian([email protected]) ; Chen, Xiao-Jia([email protected]) ; Hu, Zhongwei([email protected])
发表期刊	NANOMATERIALS
	2025
卷号	15 期号:1 页码:18
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.
关键词	HOP-graphene molecular dynamics mechanical properties defects
DOI	10.3390/nano15010031
收录类别	SCI
语种	英语
WOS记录号	WOS:001393782800001
关键词[WOS]	2-DIMENSIONAL MATERIALS ; MOLECULAR-DYNAMICS ; GRAIN-BOUNDARIES ; INTRINSIC STRENGTH ; ELASTIC PROPERTIES ; TRANSPORT ; CHEMISTRY ; LAYER
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS类目	Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied
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
项目资助者	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
论文分区	二类
力学所作者排名	1
RpAuthor	Cai, Xintian ; Chen, Xiao-Jia ; Hu, Zhongwei
引用统计
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/98120
专题	非线性力学国家重点实验室
作者单位	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.Hubei Univ Technol, Sch Mech Engn, Wuhan 430068, Peoples R China; 7.Wuhan Univ, Hubei Key Lab Elect Mfg & Packaging Integrat, Wuhan 430072, 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.Rp_Au:Cai, Xintian, Chen, Xiao-Jia, Hu, Zhongwei
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.