Investigation into the mechanical properties of single-walled carbon nanotube heterojunctions
文献信息
Wen-Jay Lee, Wan-Sheng Su
The mechanical properties of finite-length (6,0)/(8,0) single-walled carbon nanotube (SWCNT) heterojunctions with respect to different kinds of connection segments, either coaxial or bias, are investigated using molecular dynamics simulation calculations. It is found that the resulting significant deformation of structure and significant drop of stress under yielding strain is due to the strain localization. Moreover, the deformation is occurred below the heptagon ring in the thinner segment of the heterojunctions under tension at different temperatures, whereas under compression it occurs on the heptagon ring. The computed atomic bond number distribution and radius distribution function are applied to determine the deformed atomic structure. Finally, with increasing temperature, the yielding stresses decrease for both coaxial and bias heterojunctions under tension and compression, while the dependence of temperature on the Young's modulus of the heterojunctions is only observed in the case of tension.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.



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