Strain hardening behavior in T-carbon: a molecular dynamics study
T-carbon, a new carbon allotrope essentially composed of intra-tetrahedron bonds and inter-tetrahedron bonds, has attracted strong scientific interest in recent years due to its excellent mechanical performance for a wide range of applications. This study demonstrates that strain hardening can endow...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/178849 |
| _version_ | 1826122316375916544 |
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| author | Zhou, Runhua Bai, Lichun Huang, Changjin Srikanth, Narasimalu Wu, Mao See |
| author2 | School of Mechanical and Aerospace Engineering |
| author_facet | School of Mechanical and Aerospace Engineering Zhou, Runhua Bai, Lichun Huang, Changjin Srikanth, Narasimalu Wu, Mao See |
| author_sort | Zhou, Runhua |
| collection | NTU |
| description | T-carbon, a new carbon allotrope essentially composed of intra-tetrahedron bonds and inter-tetrahedron bonds, has attracted strong scientific interest in recent years due to its excellent mechanical performance for a wide range of applications. This study demonstrates that strain hardening can endow T-carbon with exceptional mechanical strength at a high compressive strain under plastic deformation, which is rarely observed in conventional carbon-based materials. Molecular dynamics simulations reveal that this behavior occurs in T-carbon nanowires and is caused by graphitization, where their original sp3-dominated carbon network transforms into a stronger sp2-network. Further analysis shows that graphitization occurs due to the breaking of intra-tetrahedron bonds, which is dominated by the deformation behavior of inter-tetrahedron bond angles. Particularly, when the deformation angle is small, only a small portion of the strain energy is stored in the tetrahedrons, while the remaining energy is released by breaking the intra-tetrahedron bonds of T-carbon nanowires, thus leading to graphitization. Moreover, such underlying mechanisms behind strain hardening and graphitization are found to occur in bulk T-carbon. This strain hardening potentially enables T-carbon to overcome the strength–ductility tradeoff issue of high strength leading to ductility loss. |
| first_indexed | 2024-10-01T05:46:29Z |
| format | Journal Article |
| id | ntu-10356/178849 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T05:46:29Z |
| publishDate | 2024 |
| record_format | dspace |
| spelling | ntu-10356/1788492024-07-13T16:48:02Z Strain hardening behavior in T-carbon: a molecular dynamics study Zhou, Runhua Bai, Lichun Huang, Changjin Srikanth, Narasimalu Wu, Mao See School of Mechanical and Aerospace Engineering Energy Research Institute @ NTU (ERI@N) Engineering Strain hardening Molecular dynamics simulation T-carbon, a new carbon allotrope essentially composed of intra-tetrahedron bonds and inter-tetrahedron bonds, has attracted strong scientific interest in recent years due to its excellent mechanical performance for a wide range of applications. This study demonstrates that strain hardening can endow T-carbon with exceptional mechanical strength at a high compressive strain under plastic deformation, which is rarely observed in conventional carbon-based materials. Molecular dynamics simulations reveal that this behavior occurs in T-carbon nanowires and is caused by graphitization, where their original sp3-dominated carbon network transforms into a stronger sp2-network. Further analysis shows that graphitization occurs due to the breaking of intra-tetrahedron bonds, which is dominated by the deformation behavior of inter-tetrahedron bond angles. Particularly, when the deformation angle is small, only a small portion of the strain energy is stored in the tetrahedrons, while the remaining energy is released by breaking the intra-tetrahedron bonds of T-carbon nanowires, thus leading to graphitization. Moreover, such underlying mechanisms behind strain hardening and graphitization are found to occur in bulk T-carbon. This strain hardening potentially enables T-carbon to overcome the strength–ductility tradeoff issue of high strength leading to ductility loss. Maritime and Port Authority of Singapore (MPA) National Research Foundation (NRF) Singapore Maritime Institute (SMI) Published version Dr. Narasimalu Srikanth wishes to thank National Research Foundation (NRF), Maritime Port Authority (MPA) & Singapore Maritime Institute (SMI) for funding the project (NRF-000263-00), which contributed to this research. 2024-07-09T01:49:52Z 2024-07-09T01:49:52Z 2024 Journal Article Zhou, R., Bai, L., Huang, C., Srikanth, N. & Wu, M. S. (2024). Strain hardening behavior in T-carbon: a molecular dynamics study. Materials & Design, 242, 113028-. https://dx.doi.org/10.1016/j.matdes.2024.113028 0264-1275 https://hdl.handle.net/10356/178849 10.1016/j.matdes.2024.113028 2-s2.0-85193612517 242 113028 en NRF-000263-00 Materials & Design © 2024 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/bync-nd/4.0/). application/pdf |
| spellingShingle | Engineering Strain hardening Molecular dynamics simulation Zhou, Runhua Bai, Lichun Huang, Changjin Srikanth, Narasimalu Wu, Mao See Strain hardening behavior in T-carbon: a molecular dynamics study |
| title | Strain hardening behavior in T-carbon: a molecular dynamics study |
| title_full | Strain hardening behavior in T-carbon: a molecular dynamics study |
| title_fullStr | Strain hardening behavior in T-carbon: a molecular dynamics study |
| title_full_unstemmed | Strain hardening behavior in T-carbon: a molecular dynamics study |
| title_short | Strain hardening behavior in T-carbon: a molecular dynamics study |
| title_sort | strain hardening behavior in t carbon a molecular dynamics study |
| topic | Engineering Strain hardening Molecular dynamics simulation |
| url | https://hdl.handle.net/10356/178849 |
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