Tensile failure mechanisms investigation of mesophase pitch-based carbon fibers based on continuous defective graphene nanoribbon model
Mesophase pitch (MPP)-based carbon fibers exhibit outstanding mechanical properties, notably an exceptionally high Young’s modulus. Despite extensive investigations into the microstructure of MPP-based carbon fibers, the influence of these factors on deformation mechanisms under tension remains uncl...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-02-01
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| Series: | Materials & Design |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S0264127523010432 |
| _version_ | 1797301581506412544 |
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| author | Xinjie Wang Shidong Pan Xinzhu Wang Zhengong Zhou Chengwei Zhao Dan Li Anqi Ju Weizhong Liang |
| author_facet | Xinjie Wang Shidong Pan Xinzhu Wang Zhengong Zhou Chengwei Zhao Dan Li Anqi Ju Weizhong Liang |
| author_sort | Xinjie Wang |
| collection | DOAJ |
| description | Mesophase pitch (MPP)-based carbon fibers exhibit outstanding mechanical properties, notably an exceptionally high Young’s modulus. Despite extensive investigations into the microstructure of MPP-based carbon fibers, the influence of these factors on deformation mechanisms under tension remains unclear. This study employs the continuous defective graphene nanoribbons (dGNR) atomistic structure model for molecular dynamics simulations to explore the tensile failure mechanisms of MPP-based carbon fibers. In the simulation model, the structure of the defective region was generated through high-temperature annealing, and a transition region was introduced to prevent distortion and damage to the active graphene edges. The simulation reveals the evolutionary process of the microstructure of MPP-based carbon fibers under tension and achieves Young’s modulus predictions with greater accuracy than theoretical models. Additionally, the study shows that different strengths of interactions between adjacent graphene nanoribbons can lead to two distinct failure modes. Models with larger crystallite dimensions along the fiber axis and lower average defective concentrations exhibit geometric deformation coordination between adjacent nanoribbons, potentially elucidating the increasing strength trend in MPP-based carbon fibers with rising graphitization levels. Our simulations provide insights into the tensile failure mechanisms of MPP-based carbon fibers, offering valuable guidance for regulating their microstructure to enhance mechanical performance. |
| first_indexed | 2024-03-07T23:24:38Z |
| format | Article |
| id | doaj.art-3d59a56b08c341f9bfa4fd9ebe185c8e |
| institution | Directory Open Access Journal |
| issn | 0264-1275 |
| language | English |
| last_indexed | 2024-03-07T23:24:38Z |
| publishDate | 2024-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Materials & Design |
| spelling | doaj.art-3d59a56b08c341f9bfa4fd9ebe185c8e2024-02-21T05:23:48ZengElsevierMaterials & Design0264-12752024-02-01238112627Tensile failure mechanisms investigation of mesophase pitch-based carbon fibers based on continuous defective graphene nanoribbon modelXinjie Wang0Shidong Pan1Xinzhu Wang2Zhengong Zhou3Chengwei Zhao4Dan Li5Anqi Ju6Weizhong Liang7Institute of Composite Materials and Structures, Harbin Institute of Technology, Harbin 150001, PR China; National Key Laboratory of Science and Technology on Advanced Composites in Special Environments, Harbin Institute of Technology, Harbin 150001, PR ChinaInstitute of Composite Materials and Structures, Harbin Institute of Technology, Harbin 150001, PR China; National Key Laboratory of Science and Technology on Advanced Composites in Special Environments, Harbin Institute of Technology, Harbin 150001, PR China; Corresponding author at: No. 92, Xidazhi Street, Nangang District, Harbin City, Heilongjiang Province, PR China.Key Laboratory of High Performance Fibers & Products, Ministry of Education, Donghua University, Shanghai 201620, PR China; College of Aerospace Engineering, Chongqing University, Chongqing 400040, PR ChinaInstitute of Composite Materials and Structures, Harbin Institute of Technology, Harbin 150001, PR China; National Key Laboratory of Science and Technology on Advanced Composites in Special Environments, Harbin Institute of Technology, Harbin 150001, PR ChinaInstitute of Composite Materials and Structures, Harbin Institute of Technology, Harbin 150001, PR ChinaInstitute of Composite Materials and Structures, Harbin Institute of Technology, Harbin 150001, PR ChinaKey Laboratory of High Performance Fibers & Products, Ministry of Education, Donghua University, Shanghai 201620, PR ChinaSchool of Materials Science and Engineering, Heilongjiang University of Science and Technology, Harbin 150022, PR ChinaMesophase pitch (MPP)-based carbon fibers exhibit outstanding mechanical properties, notably an exceptionally high Young’s modulus. Despite extensive investigations into the microstructure of MPP-based carbon fibers, the influence of these factors on deformation mechanisms under tension remains unclear. This study employs the continuous defective graphene nanoribbons (dGNR) atomistic structure model for molecular dynamics simulations to explore the tensile failure mechanisms of MPP-based carbon fibers. In the simulation model, the structure of the defective region was generated through high-temperature annealing, and a transition region was introduced to prevent distortion and damage to the active graphene edges. The simulation reveals the evolutionary process of the microstructure of MPP-based carbon fibers under tension and achieves Young’s modulus predictions with greater accuracy than theoretical models. Additionally, the study shows that different strengths of interactions between adjacent graphene nanoribbons can lead to two distinct failure modes. Models with larger crystallite dimensions along the fiber axis and lower average defective concentrations exhibit geometric deformation coordination between adjacent nanoribbons, potentially elucidating the increasing strength trend in MPP-based carbon fibers with rising graphitization levels. Our simulations provide insights into the tensile failure mechanisms of MPP-based carbon fibers, offering valuable guidance for regulating their microstructure to enhance mechanical performance.http://www.sciencedirect.com/science/article/pii/S0264127523010432Carbon fiberFailure mechanismMolecular dynamicsAtomistic model |
| spellingShingle | Xinjie Wang Shidong Pan Xinzhu Wang Zhengong Zhou Chengwei Zhao Dan Li Anqi Ju Weizhong Liang Tensile failure mechanisms investigation of mesophase pitch-based carbon fibers based on continuous defective graphene nanoribbon model Materials & Design Carbon fiber Failure mechanism Molecular dynamics Atomistic model |
| title | Tensile failure mechanisms investigation of mesophase pitch-based carbon fibers based on continuous defective graphene nanoribbon model |
| title_full | Tensile failure mechanisms investigation of mesophase pitch-based carbon fibers based on continuous defective graphene nanoribbon model |
| title_fullStr | Tensile failure mechanisms investigation of mesophase pitch-based carbon fibers based on continuous defective graphene nanoribbon model |
| title_full_unstemmed | Tensile failure mechanisms investigation of mesophase pitch-based carbon fibers based on continuous defective graphene nanoribbon model |
| title_short | Tensile failure mechanisms investigation of mesophase pitch-based carbon fibers based on continuous defective graphene nanoribbon model |
| title_sort | tensile failure mechanisms investigation of mesophase pitch based carbon fibers based on continuous defective graphene nanoribbon model |
| topic | Carbon fiber Failure mechanism Molecular dynamics Atomistic model |
| url | http://www.sciencedirect.com/science/article/pii/S0264127523010432 |
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