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O(N) algorithms in tight-binding molecular-dynamics simulations of the electronic structure of carbon nanotubes

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dc.contributor.author Dereli, G.
dc.contributor.author Özdoğan, Cem
dc.date.accessioned 2023-01-16T07:54:15Z
dc.date.available 2023-01-16T07:54:15Z
dc.date.issued 2003
dc.identifier.citation Özdoğan, Cem (2003). "Structural stability and energetics of single-walled carbon nanotubes under uniaxial strain", Physical Review B - Condensed Matter and Materials Physics, Vol. 67, No. 3. tr_TR
dc.identifier.issn 1098-0121
dc.identifier.uri http://hdl.handle.net/20.500.12416/6066
dc.description.abstract A (formula presented) single-walled carbon nanotube consisting of 400 atoms with 20 layers is simulated under tensile loading using our developed (formula presented) parallel tight-binding molecular-dynamics algorithms. It is observed that the simulated carbon nanotube is able to carry the strain up to 122% of the relaxed tube length in elongation and up to 93% for compression. Young’s modulus, tensile strength, and the Poisson ratio are calculated and the values found are 0.311 TPa, 4.92 GPa, and 0.287, respectively. The stress-strain curve is obtained. The elastic limit is observed at a strain rate of 0.09 while the breaking point is at 0.23. The frequency of vibration for the pristine (formula presented) carbon nanotube in the radial direction is (formula presented) and it is sensitive to the strain rate. tr_TR
dc.language.iso eng tr_TR
dc.relation.isversionof 10.1103/PhysRevB.67.035416 tr_TR
dc.rights info:eu-repo/semantics/openAccess tr_TR
dc.title O(N) algorithms in tight-binding molecular-dynamics simulations of the electronic structure of carbon nanotubes tr_TR
dc.type article tr_TR
dc.relation.journal Physical Review B - Condensed Matter and Materials Physics tr_TR
dc.contributor.authorID 40569 tr_TR
dc.identifier.volume 67 tr_TR
dc.identifier.issue 3 tr_TR
dc.contributor.department Çankaya Üniversitesi, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümü tr_TR


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