Assessment of Classical Force-Fields for Graphene Mechanics
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 significantl...
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MDPI AG
2024-11-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/14/11/960 |
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| _version_ | 1849220981318483968 |
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| author | Zhiwei Ma Yongkang Tan Xintian Cai Xue Chen Tan Shi Jianfeng Jin Yifang Ouyang Qing Peng |
| author_facet | Zhiwei Ma Yongkang Tan Xintian Cai Xue Chen Tan Shi Jianfeng Jin Yifang Ouyang Qing Peng |
| author_sort | Zhiwei Ma |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-949311210a4d4dbca48626a77a75433c |
| institution | Kabale University |
| issn | 2073-4352 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj-art-949311210a4d4dbca48626a77a75433c2024-11-26T17:58:38ZengMDPI AGCrystals2073-43522024-11-01141196010.3390/cryst14110960Assessment of Classical Force-Fields for Graphene MechanicsZhiwei Ma0Yongkang Tan1Xintian Cai2Xue Chen3Tan Shi4Jianfeng Jin5Yifang Ouyang6Qing Peng7Ansteel Beijing Research Institute Co., Ltd., Future Science Park, Beijing 102209, ChinaGuangxi Key Laboratory of Processing for Non-Ferrous Metallic and Featured Materials, School of Physical Science and Technology, Guangxi University, Nanning 530004, ChinaSchool of Mechanical Engineering, Hubei University of Technology, Wuhan 430068, ChinaState Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, ChinaSchool of Nuclear Science and Technology, Xi’an Jiaotong University, Xi’an 710049, ChinaSchool of Materials Science and Engineering, Northeastern University, Shenyang 110819, ChinaGuangxi Key Laboratory of Processing for Non-Ferrous Metallic and Featured Materials, School of Physical Science and Technology, Guangxi University, Nanning 530004, ChinaState Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, ChinaThe 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.https://www.mdpi.com/2073-4352/14/11/960graphenemolecular dynamicsmonolayer pre-cracked graphene |
| spellingShingle | Zhiwei Ma Yongkang Tan Xintian Cai Xue Chen Tan Shi Jianfeng Jin Yifang Ouyang Qing Peng Assessment of Classical Force-Fields for Graphene Mechanics Crystals graphene molecular dynamics monolayer pre-cracked graphene |
| title | Assessment of Classical Force-Fields for Graphene Mechanics |
| title_full | Assessment of Classical Force-Fields for Graphene Mechanics |
| title_fullStr | Assessment of Classical Force-Fields for Graphene Mechanics |
| title_full_unstemmed | Assessment of Classical Force-Fields for Graphene Mechanics |
| title_short | Assessment of Classical Force-Fields for Graphene Mechanics |
| title_sort | assessment of classical force fields for graphene mechanics |
| topic | graphene molecular dynamics monolayer pre-cracked graphene |
| url | https://www.mdpi.com/2073-4352/14/11/960 |
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