Assessment of Classical Force-Fields for Graphene Mechanics

doi:10.3390/cryst14110960

IMECH-IR > 非线性力学国家重点实验室

	Assessment of Classical Force-Fields for Graphene Mechanics
	Ma ZW(马知未)1,2 ; Tan,Yongkang 3; Cai,Xintian 4,5; Chen X(陈雪)2 ; Shi,Tan 6; Jin,Jianfeng 7; Ouyang,Yifang 3; Peng Q(彭庆)2,8,9
通讯作者	Cai, Xintian([email protected]) ; Peng, Qing([email protected])
发表期刊	CRYSTALS
	2024-11-01
卷号	14 期号:11 页码:14
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.
关键词	graphene molecular dynamics monolayer pre-cracked graphene
DOI	10.3390/cryst14110960
收录类别	SCI
语种	英语
WOS记录号	WOS:001364072700001
关键词[WOS]	OXIDE NANOSHEETS ; STRENGTH ; MODEL ; POTENTIALS ; SIMULATION ; SYSTEM
WOS研究方向	Crystallography ; Materials Science
WOS类目	Crystallography ; Materials Science, Multidisciplinary
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]
项目资助者	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
论文分区	二类
力学所作者排名	1
RpAuthor	Cai, Xintian ; Peng, Qing
引用统计
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/97595
专题	非线性力学国家重点实验室
作者单位	1.Ansteel Beijing Res Inst Co Ltd, Future Sci Pk, Beijing 102209, Peoples R China; 2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 3.Guangxi Univ, Sch Phys Sci & Technol, Guangxi Key Lab Proc Nonferrous Met & Featured Mat, Nanning 530004, Peoples R China; 4.Hubei Univ Technol, Sch Mech Engn, Wuhan 430068, Peoples R China; 5.Wuhan Univ, Hubei Key Lab Elect Mfg & Packaging Integrat, Wuhan 430072, Peoples R China; 6.Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China; 7.Northeastern Univ, Sch Mat Sci & Engn, Shenyang 110819, Peoples R China; 8.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China; 9.Xinyan Semi Technol Co Ltd, Wuhan 430075, 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.Rp_Au:Cai, Xintian, Peng, Qing
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.