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Effects of size and shape of hole defects on mechanical properties of biphenylene: a molecular dynamics study

文献类型：期刊论文

作者Xiao, Shuoyang6; Hao, Jiannan5; Shi, Tan4; Jin, Jianfeng3; Wu, Bin6; Peng, Qing1,2,5
刊名NANOTECHNOLOGY
出版日期2024-11-25
卷号35期号:48页码:10
关键词biphenylene two-dimensional (2D) material molecular dynamics mechanical properties defects
ISSN号0957-4484
DOI10.1088/1361-6528/ad7509
通讯作者Wu, Bin(bwu6@bnu.edu.cn) ; Peng, Qing(pengqing@imech.ac.cn)
英文摘要The distinctive multi-ring structure and remarkable electrical characteristics of biphenylene render it a material of considerable interest, notably for its prospective utilization as an anode material in lithium-ion batteries. However, understanding the mechanical traits of biphenylene is essential for its application, particularly due to the volumetric fluctuations resulting from lithium ion insertion and extraction during charging and discharging cycles. In this regard, this study investigates the performance of pristine biphenylene and materials embedded with various types of hole defects under uniaxial tension utilizing molecular dynamics simulations. Specifically, from the stress-strain curves, we obtained key mechanical properties, including toughness, strength, Young's modulus and fracture strain. It was observed that various near-circular hole (including circular, square, hexagonal, and octagonal) defects result in remarkably similar properties. A more quantitative scaling analysis revealed that, in comparison with the exact shape of the defect, the area of the defect is more critical for determining the mechanical properties of biphenylene. Our finding might be beneficial to the defect engineering of two-dimensional materials.
WOS关键词2-DIMENSIONAL MATERIALS ; ELECTRONIC-PROPERTIES ; GRAPHENE ; SIMULATION ; NANOTUBES ; CHEMISTRY ; PROGRESS ; NETWORK ; PHASE ; SHEET
资助项目National Natural Science Foundation of Chinahttp://dx.doi.org/10.13039/501100001809[XDB0620103] ; Strategic Priority Research Program of Chinese Academy of Sciences[12272378] ; National Natural Science Foundation of China[2020B0909010003] ; High-level Innovation Research Institute Program of Guangdong Province
WOS研究方向Science & Technology - Other Topics ; Materials Science ; Physics
语种英语
WOS记录号WOS:001308946900001
资助机构National Natural Science Foundation of Chinahttp://dx.doi.org/10.13039/501100001809 ; Strategic Priority Research Program of Chinese Academy of Sciences ; National Natural Science Foundation of China ; High-level Innovation Research Institute Program of Guangdong Province
源URL[http://dspace.imech.ac.cn/handle/311007/96575]  
专题力学研究所_非线性力学国家重点实验室
通讯作者Wu, Bin; Peng, Qing
作者单位1.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China
2.Univ Chinese Acad Sci, Ctr Mat Sci & Optoelect Engn, Beijing 100049, Peoples R China
3.Northeastern Univ, Sch Mat Sci & Engn, Shenyang 110819, Peoples R China
4.Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China
5.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
6.Beijing Normal Univ, Sch Phys & Astron, Beijing 100875, Peoples R China
推荐引用方式
GB/T 7714		 Xiao, Shuoyang,Hao, Jiannan,Shi, Tan,et al. Effects of size and shape of hole defects on mechanical properties of biphenylene: a molecular dynamics study[J]. NANOTECHNOLOGY,2024,35(48):10.
APA Xiao, Shuoyang,Hao, Jiannan,Shi, Tan,Jin, Jianfeng,Wu, Bin,&Peng, Qing.(2024).Effects of size and shape of hole defects on mechanical properties of biphenylene: a molecular dynamics study.NANOTECHNOLOGY,35(48),10.
MLA Xiao, Shuoyang,et al."Effects of size and shape of hole defects on mechanical properties of biphenylene: a molecular dynamics study".NANOTECHNOLOGY 35.48(2024):10.

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来源：力学研究所

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