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Assessment of Classical Force-Fields for Graphene Mechanics

文献类型：期刊论文

作者Ma ZW(马知未)8,9; Tan,Yongkang7; Cai,Xintian5,6; Chen X(陈雪)8; Shi,Tan4; Jin,Jianfeng3; Ouyang,Yifang7; Peng Q(彭庆)1,2,8
刊名CRYSTALS
出版日期2024-11-01
卷号14期号:11页码:14
关键词graphene molecular dynamics monolayer pre-cracked graphene
DOI10.3390/cryst14110960
通讯作者Cai, Xintian(caixintian@whu.edu.cn) ; Peng, Qing(pengqing@imech.ac.cn)
英文摘要The unique properties of graphene have attracted the interest of researchers from various fields, and the discovery of graphene has sparked a revolution in materials science, specifically in the field of two-dimensional materials. However, graphene synthesis's costly and complex process significantly impairs researchers' endeavors to explore its properties and structure experimentally. Molecular dynamics simulation is a well-established and useful tool for investigating graphene's atomic structure and dynamic behavior at the nanoscale without requiring expensive and complex experiments. The accuracy of the molecular dynamics simulation depends on the potential functions. This work assesses the performance of various potential functions available for graphene in mechanical properties prediction. The following two cases are considered: pristine graphene and pre-cracked graphene. The most popular fifteen potentials have been assessed. Our results suggest that diverse potentials are suitable for various applications. REBO and Tersoff potentials are the best for simulating monolayer pristine graphene, and the MEAM and the AIREBO-m potentials are recommended for those with crack defects because of their respective utilization of the electron density and inclusion of the long-range interaction. We recommend the AIREBO-m potential for a general case of classical molecular dynamics study. This work might help to guide the selection of potentials for graphene simulations and the development of further advanced interatomic potentials.
分类号二类
WOS关键词OXIDE NANOSHEETS ; STRENGTH ; MODEL ; POTENTIALS ; SIMULATION ; SYSTEM
资助项目Strategic Priority Research Program of Chinese Academy of Sciences ; National Natural Science Foundation of China[12272378] ; Educational Commission of Hubei Province of China[Q20233005] ; Hubei Key Laboratory of Electronic Manufacturing and Packaging Integration[EMPI2024005] ; High-level Innovation Research Institute Program of Guangdong Province[2020B0909010003] ; [XDB0620103]
WOS研究方向Crystallography ; Materials Science
语种英语
WOS记录号WOS:001364072700001
资助机构Strategic Priority Research Program of Chinese Academy of Sciences ; National Natural Science Foundation of China ; Educational Commission of Hubei Province of China ; 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 ; Peng, Qing
源URL[http://dspace.imech.ac.cn/handle/311007/97594]  
专题力学研究所_非线性力学国家重点实验室
作者单位1.Xinyan Semi Technol Co Ltd, Wuhan 430075, Peoples R China
2.Guangdong Aerosp Res Acad, Guangzhou 511458, 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.Wuhan Univ, Hubei Key Lab Elect Mfg & Packaging Integrat, Wuhan 430072, Peoples R China;
6.Hubei Univ Technol, Sch Mech Engn, Wuhan 430068, Peoples R China;
7.Guangxi Univ, Sch Phys Sci & Technol, Guangxi Key Lab Proc Nonferrous Met & Featured Mat, Nanning 530004, Peoples R China;
8.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China;
9.Ansteel Beijing Res Inst Co Ltd, Future Sci Pk, Beijing 102209, Peoples R China;
推荐引用方式
GB/T 7714		 Ma ZW,Tan,Yongkang,Cai,Xintian,et al. Assessment of Classical Force-Fields for Graphene Mechanics[J]. CRYSTALS,2024,14(11):14.
APA 马知未.,Tan,Yongkang.,Cai,Xintian.,陈雪.,Shi,Tan.,...&彭庆.(2024).Assessment of Classical Force-Fields for Graphene Mechanics.CRYSTALS,14(11),14.
MLA 马知未,et al."Assessment of Classical Force-Fields for Graphene Mechanics".CRYSTALS 14.11(2024):14.

入库方式： OAI收割

来源：力学研究所

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