Atomistic-continuum and ab initio estimation of the elastic moduli of single-walled carbon nanotubes

• Published in: Computational materials science Vol. 40; no. 1; pp. 147 - 158
• Main Authors: Chandraseker, Karthick, Mukherjee, Subrata
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.07.2007; Elsevier Science
• Subjects: Ab initio calculations; Atomistic-continuum; Cauchy–Born rule; Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Mechanical and acoustical properties of condensed matter; Mechanical properties of nanoscale materials; Membrane; Nonlinear elasticity; Physics; Quasicontinuum; Membrane; Cauchy–Born rule; Ab initio calculations; Nonlinear elasticity; Quasicontinuum; Atomistic-continuum; Constitutive equation; Elastic modulus; Shear; Cauchy-Born rule; Digital simulation; Elasticity; Carbon nanotubes; Stress-strain relations; Continuum; Young modulus; Interatomic potential; Singlewalled nanotube; Anisotropy; Atomistic model; Graphene; Non linear effect

This paper deals with the calculation of elastic moduli and stress–strain curves for single-walled carbon nanotubes (SWNTs) using a computationally efficient, atomistically enriched continuum analysis. This approach is adopted to estimate shear and Young’s moduli and obtain stress–strain curves for...