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,Yongkang3; Cai,Xintian4,5; Chen X(陈雪)2; Shi,Tan6; Jin,Jianfeng7; Ouyang,Yifang3; Peng Q(彭庆)2,8,9
Corresponding AuthorCai, Xintian([email protected]) ; Peng, Qing([email protected])
Source PublicationCRYSTALS
2024-11-01
Volume14Issue:11Pages:14
AbstractThe 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.
Keywordgraphene molecular dynamics monolayer pre-cracked graphene
DOI10.3390/cryst14110960
Indexed BySCI
Language英语
WOS IDWOS:001364072700001
WOS KeywordOXIDE NANOSHEETS ; STRENGTH ; MODEL ; POTENTIALS ; SIMULATION ; SYSTEM
WOS Research AreaCrystallography ; Materials Science
WOS SubjectCrystallography ; Materials Science, Multidisciplinary
Funding ProjectStrategic 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]
Funding OrganizationStrategic 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
Classification二类
Ranking1
ContributorCai, Xintian ; Peng, Qing
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/97595
Collection非线性力学国家重点实验室
Affiliation1.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
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Lanfanshu
Similar articles in Lanfanshu
[马知未]'s Articles
[Tan,Yongkang]'s Articles
[Cai,Xintian]'s Articles
Baidu academic
Similar articles in Baidu academic
[马知未]'s Articles
[Tan,Yongkang]'s Articles
[Cai,Xintian]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[马知未]'s Articles
[Tan,Yongkang]'s Articles
[Cai,Xintian]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.