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Description of Short-Range Interactions of Carbon-Based Materials with a Combined AIREBO and ZBL Potential

文献类型：期刊论文

作者Li, Jing8; Shi, Tan8; Sun, Yichao5,6,7; Cai, Xintian4; Gao, Rui8; Peng, Qing2,3,4; Lu, Peng5,6,7; Lu, Chenyang1,8
刊名NANOMATERIALS
出版日期2024-09-01
卷号14期号:17页码:15
关键词ion irradiation irradiation damage carbon graphene molecular dynamics
DOI10.3390/nano14171423
通讯作者Shi, Tan(tan.shi0122@xjtu.edu.cn) ; Peng, Qing(pengqing@imech.ac.cn) ; Lu, Chenyang(chenylu@xjtu.edu.cn)
英文摘要An accurate description of short-range interactions among atoms is crucial for simulating irradiation effects in applications related to ion modification techniques. A smooth integration of the Ziegler-Biersack-Littmark (ZBL) potential with the adaptive intermolecular reactive empirical bond-order (AIREBO) potential was achieved to accurately describe the short-range interactions for carbon-based materials. The influence of the ZBL connection on potential energy, force, and various AIREBO components, including reactive empirical bond-order (REBO), Lennard-Jones (LJ), and the torsional component, was examined with configurations of the dimer structure, tetrahedron structure, and monolayer graphene. The REBO component is primarily responsible for the repulsive force, while the LJ component is mainly active in long-range interactions. It is shown that under certain conditions, the torsional energy can lead to a strong repulsive force at short range. Molecular dynamics simulations were performed to study the collision process in configurations of the C-C dimer and bulk graphite. Cascade collisions in graphite with kinetic energies of 1 keV and 10 keV for primary knock-on atoms showed that the short-range description can greatly impact the number of generated defects and their morphology.
WOS关键词SWIFT HEAVY-IONS ; IRRADIATION ; GRAPHITE ; GRAPHENE ; ENERGY ; DEFECTS
资助项目National Natural Science Foundation of China ; China Postdoctoral Science Foundation[2021M702583] ; Wuxi Key Laboratory of Integrated Circuit Testing and Reliability ; Strategic Priority Research Program of Chinese Academy of Sciences[XDB0620103] ; High-level Innovation Research Institute Program of Guangdong Province[2020B0909010003] ; [12272378]
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种英语
WOS记录号WOS:001310977100001
资助机构National Natural Science Foundation of China ; China Postdoctoral Science Foundation ; Wuxi Key Laboratory of Integrated Circuit Testing and Reliability ; Strategic Priority Research Program of Chinese Academy of Sciences ; High-level Innovation Research Institute Program of Guangdong Province
源URL[http://dspace.imech.ac.cn/handle/311007/96608]  
专题力学研究所_非线性力学国家重点实验室
通讯作者Shi, Tan; Peng, Qing; Lu, Chenyang
作者单位1.Xi An Jiao Tong Univ, State Key Lab Multiphase Flow Power Engn, Xian 710049, Peoples R China
2.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China
3.Univ Chinese Acad Sci, Ctr Mat Sci & Optoelect Engn, Beijing 100049, Peoples R China
4.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
5.Chinese Acad Sci, Key Lab Sci & Technol Silicon Devices, Beijing 100029, Peoples R China
6.Univ Chinese Acad Sci, Sch Integrated Circuits, Beijing 100049, Peoples R China
7.Chinese Acad Sci, Inst Microelect, Beijing 100029, Peoples R China
8.Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China
推荐引用方式
GB/T 7714		 Li, Jing,Shi, Tan,Sun, Yichao,et al. Description of Short-Range Interactions of Carbon-Based Materials with a Combined AIREBO and ZBL Potential[J]. NANOMATERIALS,2024,14(17):15.
APA Li, Jing.,Shi, Tan.,Sun, Yichao.,Cai, Xintian.,Gao, Rui.,...&Lu, Chenyang.(2024).Description of Short-Range Interactions of Carbon-Based Materials with a Combined AIREBO and ZBL Potential.NANOMATERIALS,14(17),15.
MLA Li, Jing,et al."Description of Short-Range Interactions of Carbon-Based Materials with a Combined AIREBO and ZBL Potential".NANOMATERIALS 14.17(2024):15.

入库方式： OAI收割

来源：力学研究所

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