First-principles and reactive molecular dynamics study of the elastic properties of pentahexoctite-based nanotubes
W. H. S. Brandão, J. M. De Sousa, A. L. Aguiar, Douglas S. Galvão, Luiz Antônio Ribeiro, Alexandre F. Fonseca
Topics & Concepts
ReaxFFMaterials scienceMolecular dynamicsBrittlenessUltimate tensile strengthDensity functional theoryComposite materialCarbon nanotubeStructural stabilityPlanarThermal stabilityFracture (geology)Chemical physicsComputational chemistryChemical engineeringStructural engineeringInteratomic potentialPhysicsEngineeringComputer graphics (images)Computer scienceChemistryCarbon Nanotubes in CompositesBoron and Carbon Nanomaterials ResearchGraphene research and applications