Physica Scripta · 2009 · 30 citations · 31 references
Natural SciencesMaterials EngineeringMaterials ScienceComputational Materials ScienceNanomaterialsNanotechnologyCarbon NanomaterialsCarbon NanotubesNanomaterial CharacterizationNanomechanical PropertiesNanomechanicsNanotubesAb Initio CalculationsAb Initio Potential Energy SurfacesAb Initio SimulationsCarbon Nanotube Electronic StructureElectronic Structure TheoryNanotube CharacterizationSingle-walled Carbon NanotubesWall Thickness Variation
Young's modulus of single-walled carbon nanotubes (SWCNTs) was calculated by a modern pseudo-potential ab initio method. Using different models for wall thickness, we found that the Young's modulus of an SWCNT varies in a wide range from 0.94 to 5.81 TPa. Here, an SWCNT's wall thickness was obtained by electronic structure calculation. Using the wall thickness, we obtained that the Young's modulus of an SWCNT is 1.06–1.16 TPa, which is in agreement with the experimental result of 1.20–1.25 TPa.
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Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
Natural Sciences, Chemistry, Physics +17
Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text