Effect of Defects on the Mechanical and Thermal Properties of Graphene
In this study, the mechanical and thermal properties of graphene were systematically investigated using molecular dynamic simulations. The effects of temperature, strain rate and defect on the mechanical properties, including Young’s modulus, fracture strength and fracture strain, were stu...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-03-01
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| Series: | Nanomaterials |
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| Online Access: | http://www.mdpi.com/2079-4991/9/3/347 |
| _version_ | 1811232924320661504 |
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| author | Maoyuan Li Tianzhengxiong Deng Bing Zheng Yun Zhang Yonggui Liao Huamin Zhou |
| author_facet | Maoyuan Li Tianzhengxiong Deng Bing Zheng Yun Zhang Yonggui Liao Huamin Zhou |
| author_sort | Maoyuan Li |
| collection | DOAJ |
| description | In this study, the mechanical and thermal properties of graphene were systematically investigated using molecular dynamic simulations. The effects of temperature, strain rate and defect on the mechanical properties, including Young’s modulus, fracture strength and fracture strain, were studied. The results indicate that the Young’s modulus, fracture strength and fracture strain of graphene decreased with the increase of temperature, while the fracture strength of graphene along the zigzag direction was more sensitive to the strain rate than that along armchair direction by calculating the strain rate sensitive index. The mechanical properties were significantly reduced with the existence of defect, which was due to more cracks and local stress concentration points. Besides, the thermal conductivity of graphene followed a power law of λ~L0.28, and decreased monotonously with the increase of defect concentration. Compared with the pristine graphene, the thermal conductivity of defective graphene showed a low temperature-dependent behavior since the phonon scattering caused by defect dominated the thermal properties. In addition, the corresponding underlying mechanisms were analyzed by the stress distribution, fracture structure during the deformation and phonon vibration power spectrum. |
| first_indexed | 2024-04-12T11:12:33Z |
| format | Article |
| id | doaj.art-ae83b03106d14ab29fa05b0107317e08 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-04-12T11:12:33Z |
| publishDate | 2019-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-ae83b03106d14ab29fa05b0107317e082022-12-22T03:35:35ZengMDPI AGNanomaterials2079-49912019-03-019334710.3390/nano9030347nano9030347Effect of Defects on the Mechanical and Thermal Properties of GrapheneMaoyuan Li0Tianzhengxiong Deng1Bing Zheng2Yun Zhang3Yonggui Liao4Huamin Zhou5State Key Laboratory of Material Processing and Die & Mold Technology, Huazhong University of Science and Technology, Wuhan 430074, ChinaState Key Laboratory of Material Processing and Die & Mold Technology, Huazhong University of Science and Technology, Wuhan 430074, ChinaState Key Laboratory of Material Processing and Die & Mold Technology, Huazhong University of Science and Technology, Wuhan 430074, ChinaState Key Laboratory of Material Processing and Die & Mold Technology, Huazhong University of Science and Technology, Wuhan 430074, ChinaKey Laboratory of Material Chemistry for Energy Conversion and Storage, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Ministry of Education, Wuhan 430074, ChinaState Key Laboratory of Material Processing and Die & Mold Technology, Huazhong University of Science and Technology, Wuhan 430074, ChinaIn this study, the mechanical and thermal properties of graphene were systematically investigated using molecular dynamic simulations. The effects of temperature, strain rate and defect on the mechanical properties, including Young’s modulus, fracture strength and fracture strain, were studied. The results indicate that the Young’s modulus, fracture strength and fracture strain of graphene decreased with the increase of temperature, while the fracture strength of graphene along the zigzag direction was more sensitive to the strain rate than that along armchair direction by calculating the strain rate sensitive index. The mechanical properties were significantly reduced with the existence of defect, which was due to more cracks and local stress concentration points. Besides, the thermal conductivity of graphene followed a power law of λ~L0.28, and decreased monotonously with the increase of defect concentration. Compared with the pristine graphene, the thermal conductivity of defective graphene showed a low temperature-dependent behavior since the phonon scattering caused by defect dominated the thermal properties. In addition, the corresponding underlying mechanisms were analyzed by the stress distribution, fracture structure during the deformation and phonon vibration power spectrum.http://www.mdpi.com/2079-4991/9/3/347mechanical propertiesthermal propertiesgraphenedefectmolecular dynamic |
| spellingShingle | Maoyuan Li Tianzhengxiong Deng Bing Zheng Yun Zhang Yonggui Liao Huamin Zhou Effect of Defects on the Mechanical and Thermal Properties of Graphene Nanomaterials mechanical properties thermal properties graphene defect molecular dynamic |
| title | Effect of Defects on the Mechanical and Thermal Properties of Graphene |
| title_full | Effect of Defects on the Mechanical and Thermal Properties of Graphene |
| title_fullStr | Effect of Defects on the Mechanical and Thermal Properties of Graphene |
| title_full_unstemmed | Effect of Defects on the Mechanical and Thermal Properties of Graphene |
| title_short | Effect of Defects on the Mechanical and Thermal Properties of Graphene |
| title_sort | effect of defects on the mechanical and thermal properties of graphene |
| topic | mechanical properties thermal properties graphene defect molecular dynamic |
| url | http://www.mdpi.com/2079-4991/9/3/347 |
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