In this paper, a Si-doped single-walled carbon nanotube （SWCNT） （7,7） and several perfect armchair SWCNTs are investigated using the classical molecular dynamics simulations method. The inter-atomic short-range in...In this paper, a Si-doped single-walled carbon nanotube （SWCNT） （7,7） and several perfect armchair SWCNTs are investigated using the classical molecular dynamics simulations method. The inter-atomic short-range interaction is represented by empirical Tersoff bond order potential. The computational results show that the axial Young＇s modulus of the perfect SWCNTs are in the range of 1.099 ± 0.005 TPa, which is in good agreement with the existing experimental results. From our simulation, the Si-doping decreases the Young＇s modulus of SWCNT, and with the increased strain levels, the effect of Si-doped layer in enhancing the local stress level increases. The Young＇s modulus of armchair SWCNTs are weakly affected by tube radius.展开更多
Molecular dynamics (MD) simulations were performed to do the test of sin-gle-walled carbon nanotubes (SWCNT) under tensile loading with the use of Bren-ner potential to describe the interactions of atoms in SWCNTs. Th...Molecular dynamics (MD) simulations were performed to do the test of sin-gle-walled carbon nanotubes (SWCNT) under tensile loading with the use of Bren-ner potential to describe the interactions of atoms in SWCNTs. The Young’s modulus and tensile strength for SWCNTs were calculated and the values found are 4.2 TPa and 1.40―1.77 TPa, respectively. During the simulation, it was found that if the SWCNTs are unloaded prior to the maximum stress, the stress-strain curve for unloading process overlaps with the loading one, showing that the SWCNT’s de-formation up to its fracture point is completely elastic. The MD simulation also demonstrates the fracture process for several types of SWCNT and the breaking mechanisms for SWCNTs were analyzed based on the energy and structure be-havior.展开更多
文摘In this paper, a Si-doped single-walled carbon nanotube （SWCNT） （7,7） and several perfect armchair SWCNTs are investigated using the classical molecular dynamics simulations method. The inter-atomic short-range interaction is represented by empirical Tersoff bond order potential. The computational results show that the axial Young＇s modulus of the perfect SWCNTs are in the range of 1.099 ± 0.005 TPa, which is in good agreement with the existing experimental results. From our simulation, the Si-doping decreases the Young＇s modulus of SWCNT, and with the increased strain levels, the effect of Si-doped layer in enhancing the local stress level increases. The Young＇s modulus of armchair SWCNTs are weakly affected by tube radius.
基金the National Basic Research Program of China (Grant No. 2006CB300404)the National Natural Science Foundation of China (Grant Nos. 50276011, 50275026, 50475077)+1 种基金Jiangsu Province Natural Science Foundation (BK2002060) the Research Fund for the Doc-toral Program of Higher Education (Grant No. 20050286019)
文摘Molecular dynamics (MD) simulations were performed to do the test of sin-gle-walled carbon nanotubes (SWCNT) under tensile loading with the use of Bren-ner potential to describe the interactions of atoms in SWCNTs. The Young’s modulus and tensile strength for SWCNTs were calculated and the values found are 4.2 TPa and 1.40―1.77 TPa, respectively. During the simulation, it was found that if the SWCNTs are unloaded prior to the maximum stress, the stress-strain curve for unloading process overlaps with the loading one, showing that the SWCNT’s de-formation up to its fracture point is completely elastic. The MD simulation also demonstrates the fracture process for several types of SWCNT and the breaking mechanisms for SWCNTs were analyzed based on the energy and structure be-havior.
