| Description of Short-Range Interactions of Carbon-Based Materials with a Combined AIREBO and ZBL Potential | |
| Li, Jing1; Shi, Tan1; Sun, Yichao2,3,4; Cai, Xintian5; Gao, Rui1; Peng Q(彭庆)5,6,7; Lu, Peng2,3,4; Lu, Chenyang1,8 | |
| Corresponding Author | Shi, Tan([email protected]) ; Peng, Qing([email protected]) ; Lu, Chenyang([email protected]) |
| Source Publication | NANOMATERIALS
 |
| 2024-09-01 | |
| Volume | 14Issue:17Pages:15 |
| Abstract | 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. |
| Keyword | ion irradiation irradiation damage carbon graphene molecular dynamics |
| DOI | 10.3390/nano14171423 |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:001310977100001 |
| WOS Keyword | SWIFT HEAVY-IONS ; IRRADIATION ; GRAPHITE ; GRAPHENE ; ENERGY ; DEFECTS |
| WOS Research Area | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| WOS Subject | Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied |
| Funding Project | 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] |
| Funding Organization | 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 |
| Classification | 二类 |
| Ranking | 1 |
| Contributor | Shi, Tan ; Peng, Qing ; Lu, Chenyang |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/96609 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 1.Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China; 2.Chinese Acad Sci, Inst Microelect, Beijing 100029, Peoples R China; 3.Univ Chinese Acad Sci, Sch Integrated Circuits, Beijing 100049, Peoples R China; 4.Chinese Acad Sci, Key Lab Sci & Technol Silicon Devices, Beijing 100029, Peoples R China; 5.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 6.Univ Chinese Acad Sci, Ctr Mat Sci & Optoelect Engn, Beijing 100049, Peoples R China; 7.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China; 8.Xi An Jiao Tong Univ, State Key Lab Multiphase Flow Power Engn, Xian 710049, Peoples R China |
| Recommended Citation 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.Rp_Au:Shi, Tan, Peng, Qing, Lu, Chenyang |
| 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. |
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