Reviewing computational studies of defect formation and behaviors in carbon fiber structural units
| Autor: | Sara Isbill, Ashley E. Shields, Delis J. Mattei-Lopez, Jennifer L. Niedziela, Roger J. Kapsimalis |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
General Computer Science Band gap Graphene Carbon fibers General Physics and Astronomy Nanotechnology 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Strength of materials 0104 chemical sciences law.invention Computational Mathematics Mechanics of Materials law visual_art visual_art.visual_art_medium General Materials Science Graphite 0210 nano-technology |
| Zdroj: | Computational Materials Science. 195:110477 |
| ISSN: | 0927-0256 |
| Popis: | Solid-state carbon materials, such as graphite and graphene, are at the forefront of materials research because of their unique electronic, vibrational, and mechanical properties, leading to a broad range of potential and realized applications. One key application is their role as basic structural units of carbon fiber (CF), a lightweight alternative to steel. In CF, a delicate relationship exists between ultimate material strength and the atomic-scale density of defects contained at the inter- and intra-subunit levels. Computational studies provide insight into the stability of various types of defects that can form in these systems and connect with experimental observables such as bandgap and spectroscopic measurements. Therefore, the literature contains many computational studies that focus on changes induced by defects, including vacancies and Dienes transformations (Stone-Wales and Thrower defects). However, wide-ranging methods and cell sizes have been used, and property-specific information is often lacking. This review summarizes key literature findings, paying particular attention to changes in the electronic, vibrational, and mechanical properties induced by defects in graphitic materials relevant to CF. |
| Databáze: | OpenAIRE |
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